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* 1974 – National Fresenius Award, Phi Lambda Upsilon * 1976 – Member, National Academy of Sciences * 1976 – Member, American Academy of Arts and Sciences * 1979 – inaugural recipient of the Michael Polanyi Medal, Royal Society of Chemistry * 1981 – Earle K. Plyler Prize * 1983 – Spectroscopy Society of Pittsburgh Award * 1983 – National Medal of Science * 1985 – Irving Langmuir Award in Chemical Physics * 1986 – Michelson-Morley Award * 1986 – John Gamble Kirkwood Award, ACS New Haven Section, "in recognition of his fundamental contributions in experimental and theoretical aspects of reaction dynamics." * 1990 – Willard Gibbs Medal * 1991 – Peter Debye Award * 1991 – National Academy of Sciences Award in Chemical Sciences, "For his pioneering laser-based techniques, deep insights, and seminal contributions, which have influenced every facet of chemical reaction dynamics." * 1991 – Member, American Philosophical Society * 1993 – Dannie Heineman Prize * 1993 – The Harvey Prize * 1995 – ACS Division of Analytical Chemistry Award in Chemical Instrumentation * 1996 – The Bing Fellowship teaching award * 1997 – California Scientist of the Year Award * 1998 – American Chemical Society Award in Analytical Chemistry * 1999 – E. Bright Wilson Award in Spectroscopy * 1999 – Welch Award in Chemistry * 1999 – Foreign Member of the Royal Society of London * 2000 – honorary doctorate, Faculty of Science and Technology, Uppsala University, Sweden * 2000 – Arthur L. Schawlow Prize in Laser Science * 2000 – Nobel Laureate Signature Award for Graduate Education * 2001 – Charles Lathrop Parsons Award * 2001 – Faraday Lectureship Prize, Royal Society of Chemistry * 2003 – Laurance and Naomi Carpenter Hoagland Prize * 2004 – Foreign member, Royal Swedish Academy of Sciences * 2004 – Foreign member, Chinese Academy of Sciences (CAS), Beijing, P.R.C. * 2004 – James Flack Norris Award for Outstanding Achievement in the Teaching of Chemistry, Northeastern Section of the American Chemical Society * 2005 – Nichols Medal, ACS (New York Section) * 2005 – Wolf Prize in Chemistry * 2005 – Howard Hughes Medical Institute Professorship * 2009 – F.A. Cotton Medal for Excellence in Chemical Research of the American Chemical Society * 2009 – BBVA Foundation Frontiers of Knowledge Award in Basic Science (co-winner with Michael Fisher) * 2010 – Priestley Medal * 2011 – King Faisal International Prize *2012 – Recipient of the Reed M. Izatt and James J. Christensen Lectureship. *2017 – Othmer Gold Medal from the Chemical Heritage Foundation

Spectroscopists

James Franck (; 26 August 1882 – 21 May 1964) was a German physicist who won the 1925 Nobel Prize for Physics with Gustav Hertz "for their discovery of the laws governing the impact of an electron upon an atom". He completed his doctorate in 1906 and his habilitation in 1911 at the Frederick William University in Berlin, where he lectured and taught until 1918, having reached the position of professor extraordinarius. He served as a volunteer in the German Army during World War I. He was seriously injured in 1917 in a gas attack and was awarded the Iron Cross 1st Class. Franck became the Head of the Physics Division of the Kaiser Wilhelm Gesellschaft for Physical Chemistry. In 1920, Franck became professor ordinarius of experimental physics and Director of the Second Institute for Experimental Physics at the University of Göttingen. While there he worked on quantum physics with Max Born, who was Director of the Institute of Theoretical Physics. His work included the Franck–Hertz experiment, an important confirmation of the Bohr model of the atom. He promoted the careers of women in physics, notably Lise Meitner, Hertha Sponer and Hilde Levi. After the Nazi Party came to power in Germany in 1933, Franck resigned his post in protest against the dismissal of fellow academics. He assisted Frederick Lindemann in helping dismissed Jewish scientists find work overseas, before he left Germany in November 1933. After a year at the Niels Bohr Institute in Denmark, he moved to the United States, where he worked at Johns Hopkins University in Baltimore and then the University of Chicago. During this period he became interested in photosynthesis. Franck participated in the Manhattan Project during World War II as Director of the Chemistry Division of the Metallurgical Laboratory. He was also the chairman of the Committee on Political and Social Problems regarding the atomic bomb, which is best known for the compilation of the Franck Report, which recommended that the atomic bombs not be used on the Japanese cities without warning.

Spectroscopists

Raman had an aversion to the then Prime Minister of India Jawaharlal Nehru and Nehru's policies on science. In one instance he smashed the bust of Nehru on the floor. In another he shattered his Bharat Ratna medallion to pieces with a hammer, as it was given to him by the Nehru government. He publicly ridiculed Nehru when the latter visited the Raman Research Institute in 1948. There they displayed a piece of gold and copper against an ultraviolet light. Nehru was tricked into believing that copper which glowed more brilliantly than any other metal was gold. Raman was quick to remark, "Mr Prime Minister, everything that glitters is not gold." On the same occasion Nehru, offered Raman financial assistance to his institute which Raman flatly refused by replying, "I certainly dont want this to become another government laboratory." Raman was particularly against the control of research programmes by the government such as in the establishment of the Bhabha Atomic Research Centre (BARC), Defense Research and Development Organization (DRDO), and the Council of Scientific and Industrial Research (CSIR). He remained hostile to people associated with these establishments including Homi J. Bhabha, S.S. Bhatnagar, and his once favourite student, Krishnan. He even called such programmes as the "Nehru–Bhatnagar effect." In 1959, Raman proposed to establish another research institute in Madras. The Government of Madras advised him to apply for funds from the central government. But Raman clearly foresaw, as he replied to C. Subramaniam, then the Minister for Finance Education in Madras, that his proposal to Nehrus government "would be met with a refusal." So ended the plan. Raman described AICC authorities as "a big tamasha" (drama or spectacle) that just kept on discussing issues without action. As to problems of food resources in India, his advice to the government was, "We must stop breeding like pigs and the matter will solve itself."

Spectroscopists

In 1949, he returned to Harvard as a junior fellow of the Society of Fellows. In 1951, he became an associate professor; he then became Gordon McKay Professor of Applied Physics in 1957; Rumford Professor of Physics in 1974; and Gerhard Gade University Professor in 1980. In 1990 he retired from Harvard. In addition, Bloembergen served as a visiting professor. From 1964 to 1965, Bloembergen was a visiting professor at the University of California, Berkeley. In 1996–1997, he was a visiting scientist at the college of optical sciences of the University of Arizona; he became a professor at Arizona in 2001. Bloembergen was a member of the board of sponsors of the [http://www.thebulletin.org Bulletin of the Atomic Scientists] and honorary editor of the Journal of Nonlinear Optical Physics & Materials.

Spectroscopists

Although Raman hardly talked about religion, he was openly an agnostic, but objected to being labelled atheist. His agnosticism was largely influenced by that of his father who adhered to the philosophies of Herbert Spencer, Charles Bradlaugh, and Robert G. Ingersoll. He resented Hindu traditional rituals but did not give them up in family circles. He was also influenced by the philosophy of Advaita Vedanta. Traditional pagri (Indian turban) with a tuft underneath and a upanayana (Hindu sacred thread) were his signature attire. Though it was not customary to wear turbans in South Indian culture, he explained his habit as, "Oh, if I did not wear one, my head will swell. You all praise me so much and I need a turban to contain my ego." He even attributed his turban for the recognition he received on his first visit to England, particular from J. J. Thomson and Lord Rutherford. In a public speech, he once said,In a friendly meeting with Mahatma Gandhi and Gilbert Rahm, a German zoologist, the conversation turned to religion. Raman spoke,On his deathbed, he said to his wife, "I believe only in the Spirit of Man," and asked for his funeral, "Just a clean and simple cremation for me, no mumbo-jumbo please."

Spectroscopists

Michael Morris is an American biochemist, oceanographer and businessman, who has designed, developed and marketed new applications of optical sensing technology and spectroscopy. He has founded several companies including pHish Doctor (pH sensors for home aquariums), Ocean Optics Inc. (OOI) (miniature spectrometers), and SpectrEcology (engineering and support services for optical sensing applications). Morris is credited with developing the first miniature spectrometer. The miniature spectrometers introduced by Morris Ocean Optics have wide applications in the food industry, pharmaceuticals, agriculture, aquaculture, the environment, medicine, dentistry, and forensics. They have been used on the Mir Space Station, the Space Shuttle, and the Mars rover Curiosity'. They have been used to discover new information about the structure and properties of the Hope Diamond and other blue diamonds.

Spectroscopists

Martin A. Suhm (born 1962), is a German chemist and spectroscopist; he completed a Ph.D. thesis on the far infrared spectroscopy at ETH Zürich (group of Martin Quack) in 1990; he is a professor at the Institute of Physical Chemistry of the University of Göttingen since 1997 who is active in the field of intermolecular interactions studies; he was elected a member of the Academy of Sciences Leopoldina in 2012.

Spectroscopists

William Duane (February 17, 1872 – March 7, 1935) was an American physicist who conducted research on radioactivity and X-rays and their usage in the treatment of cancer. He developed the Duane-Hunt Law and Duane's hypothesis. He worked with Pierre and Marie Curie in their University of Paris laboratory for six years and developed a method for generating quantities of radon-222 "seeds" from radium for usage in early forms of brachytherapy. He was a professor at the University of Colorado Boulder, professor-emeritus and chair of biophysics at Harvard University and research fellow of physics at the Harvard Cancer Commission. He received the John Scott Medal and the Comstock Prize in Physics in 1922 and the Leonard Prize of the American Roentgen Ray Society in 1923.

Spectroscopists

In May 1927, Rabi was appointed a Barnard Fellow. This came with a stipend of $1,500 ($ in dollars) for the period from September 1927 to June 1928. He immediately applied for a year's leave of absence from the City College of New York so he could study in Europe. When this was refused, he resigned. On reaching Zürich, where he hoped to work for Erwin Schrödinger, he met two fellow Americans, Julius Adams Stratton and Linus Pauling. They found that Schrödinger was leaving, as he had been appointed head of the Theoretical Institute at Friedrich Wilhelm University in Berlin. Rabi therefore decided to seek a position with Arnold Sommerfeld at the University of Munich instead. In Munich, he found two more Americans, Howard Percy Robertson and Edward Condon. Sommerfeld accepted Rabi as a postdoctoral researcher. German physicists Rudolf Peierls and Hans Bethe were also working with Sommerfeld at the time, but the three Americans became especially close. On Wills' advice, Rabi traveled to Leeds for the 97th annual meeting of the British Association for the Advancement of Science, where he heard Werner Heisenberg present a paper on quantum mechanics. Afterwards, Rabi moved to Copenhagen, where he volunteered to work for Niels Bohr. Bohr was on vacation, but Rabi went straight to work on calculating the magnetic susceptibility of molecular hydrogen. After Bohr returned in October, he arranged for Rabi and Yoshio Nishina to continue their work with Wolfgang Pauli at the University of Hamburg. Although he came to Hamburg to work with Pauli, Rabi found Otto Stern working there with two English-speaking postdoctoral fellows, Ronald Fraser and John Bradshaw Taylor. Rabi soon made friends with them, and became interested in their molecular beam experiments, for which Stern would receive the Nobel Prize in Physics in 1943. Their research involved non-uniform magnetic fields, which were difficult to manipulate and hard to measure accurately. Rabi devised a method of using a uniform field instead, with the molecular beam at a glancing angle, so the atoms would be deflected like light through a prism. This would be easier to use, and produce more accurate results. Encouraged by Stern, and greatly assisted by Taylor, Rabi managed to get his idea to work. On Sterns advice, Rabi wrote a letter about his results to Nature, which published it in February 1929, followed by a paper entitled Zur Methode der Ablenkung von Molekularstrahlen ("On the method of deflection of molecular beams") to Zeitschrift für Physik', where it was published in April. By this time the Barnard Fellowship had expired, and Rabi and Helen were living on a $182 ($ in dollars) per month stipend from the Rockefeller Foundation. They left Hamburg for Leipzig, where he hoped to work with Heisenberg. In Leipzig, he found Robert Oppenheimer, a fellow New Yorker. It would be the start of a long friendship. Heisenberg departed for a tour of the United States in March 1929, so Rabi and Oppenheimer decided to go to the ETH Zurich, where Pauli was now the professor of physics. Rabi's education in physics was enriched by the leaders in the field he met there, which included Paul Dirac, Walter Heitler, Fritz London, Francis Wheeler Loomis, John von Neumann, John Slater, Leó Szilárd and Eugene Wigner.

Spectroscopists

* Khwarizmi International Award (1995) * Sitara-e-Imtiaz (1992) * Gold Medal, Pakistan Academy of Sciences (1990) * ICTP Award in Solid State Physics (1979) * ICTP Award in Nuclear Physics (1970)

Spectroscopists

Dent spent the summer of 1924 at her parents home in Warminster, playing mixed doubles tennis in a tournament organised by the local Womens Unionist Association. In September of the same year, she was appointed an assistant teacher in mathematics at the High School for Girls, in Barnsley, Huddersfield Road, on an annual salary of £250 (). Annie Rose Nuttall, the school's head teacher, was a former student at Newnham College. In the early 1920s, women who had studied university level mathematics faced limited employment prospects, as mathematics and engineering professions, other than perhaps school teaching, were dominated by men. Dent resigned her position on 31August 1925 after being appointed a demonstrator (research assistant) in the Department of Physics at the University of Bristol, with her salary being paid by the Department of Scientific and Industrial Research, the forerunner of the Science and Engineering Research Council (SERC).

Computational Chemists

He died in Stuttgart in 2014, where he lived since 1971 with his wife Inge Cardona (née Hecht). He held American, German and Spanish citizenship and had 3 children and 7 grandchildren.

Spectroscopists

Donald has supervised many students and postdocs, many of whom are now professors in reputed universities such as MIT, Carnegie-Mellon University, University of Washington, Seattle, University of Massachusetts Amherst, Dartmouth College, Duke University, Middlebury College and University of Toronto, and researchers at organizations such as NIAID, NIST, IBM, Sandia National Laboratories.

Computational Chemists

William Pendry Bidelman ( ; September 25, 1918 – May 3, 2011) was an American astronomer. Born in Los Angeles, and raised in North Dakota, he was noted for classifying the spectra of stars, and considered a pioneer in recognizing and classifying sub-groups of the peculiar stars. Bidelman's undergraduate degree was from Harvard College, and his Ph.D. in astronomy was from the University of Chicago under advisor William Wilson Morgan. He was a physicist in the Army during World War II. A professional astronomer for over 50 years, Bidelman taught for ~41 years at The University of Chicago, The University of California, He co-discovered the class of barium stars with Philip Keenan, the phosphorus and the mercury stars, and was the first to describe the hydrogen-deficient carbon stars. Born in Los Angeles, California, Bidelman was raised in North Dakota, where he met his future wife of 69 years. He was a father of four and a grandfather. As an Emeritus Professor William P. Bidelman continued working in astronomy after he retired from teaching, and was 92 when he died in Murfreesboro, Tennessee.

Spectroscopists

Outside of his professional life, Douglas Hartree was passionate about music, having an extensive knowledge of orchestral and chamber music. He played piano and was conductor of an amateur orchestra. This passion for music was perhaps what brought him together with his wife, Elaine Charlton, who was an accomplished pianist. Their marriage resulted in two sons, Oliver and John Richard, and one daughter, Margaret. He died of heart failure in Addenbrooke's Hospital, Cambridge, on 12 February 1958.

Computational Chemists

Honours *Elected an International Honorary Member of the American Academy of Arts and Sciences in 1892. *Elected an International Member of the American Philosophical Society in 1895. *Knight Commander of the Order of the Bath (KCB) in the 1897 Diamond Jubilee Honours list on 22 June 1897. *Huggins was among the original recipients of the Order of Merit (OM) in the 1902 Coronation Honours list published on 26 June 1902, and received the order from King Edward VII at Buckingham Palace on 8 August 1902. *Elected a International Member of the United States National Academy of Sciences in 1904. Awards *Royal Medal (1866) *Lalande Prize (1870) *Gold Medal of the Royal Astronomical Society (jointly with William Allen Miller in 1867, solo in 1885) *Rumford Medal (1880) *Valz Prize (1882) * Member of the Royal Swedish Academy of Sciences (1883) *Janssen Medal (1888) *Copley Medal (1898) *Henry Draper Medal from the National Academy of Sciences (1901) *Bruce Medal (1904) Named after him *Huggins (lunar crater) *Huggins (Martian crater) *Asteroid 2635 Huggins

Spectroscopists

*"Structural Basis for the Activity of pp60 c src Protein Tyrosine Kinase Inhibitors" Biopolymers, 59 167-179 (2001); N.V. Prabhu, S.A. Siddiqui, J.S. McMurray and B. M. Pettitt. *"A Study of DNA tethered to a Surface by an All-atom Molecular Dynamics Simulation" Theo. Chem. Accounts 106 233-235 (2001); Ka-Yiu Wong and B.M. Pettitt. *"Numerical Simulation of the Sedimentation of a Tripole-like body in an incompressible Viscous Fluid" Applied Math. Lett. 15 743-747 (2002); L. H. Juarez, R. Glowinski, B. M. Pettitt. *"Simulations of the Bis-Penicillamine Enkephalin in Sodium Chloride Solution: A Parameter Study" Biopolymers 60 134-152 (2001); Gail Marlow and B. M. Pettitt. *"Fine tuning function: Correlation of hinge domain interactions with functional dis- tinctions between LacI and PurR " Protein Science 11 778-794 (2002); Liskin Swint- Kruse, C. Larson, B. M. Pettitt and K.S. Matthews. *"Computationally useful bridge diagram series II. Diagrams in h-bonds," J. Chem. Phys. 116 9404-9413 (2002); John Perkyns, Kippi Dyer and B. M. Pettitt. *"Computationally useful bridge diagram series III. Lennard-Jones mixtures," J. Chem. Phys. 116 9413-9422 (2002); Kippi Dyer, John Perkyns, and B. M. Pettitt. *"Solvation and Hydration of Proteins and Nucleic acids: a Theoretical View of Simu- lation and Experiment" Accounts of Chemical Res. 35 376- 384 (2002); V. Makarov, B.M. Pettitt and M. Feig. *"Coulomb Blockage of Hybridization in Two-Dimensional DNA Arrays" Phys. Rev. E 66, 41905 (2002); A. Vainrub and B.M. Pettitt.

Computational Chemists

His major scientific achievements are: the discovery of the catalytic effect of fluoride ion; the discovery of the zwitterionic bicyclobutane; the formulation of the leading theory on the origin of the α-effect; the relationship between nucleophilicity and the Periodic Table; the discovery of a molecule forty times harder than diamond in one dimension; the first discovery of a molecule having a negative Poisson’s ratio; the formulation of guidelines and methods for the use of SmI2 in organic reactions.

Computational Chemists

Lyman became an assistant professor in physics at Harvard, where he remained, becoming full professor in 1917, and where he was also director of the Jefferson Physical Laboratory (1908–17). He made important studies in phenomena connected with diffraction gratings, on the wavelengths of vacuum ultraviolet light discovered by Victor Schumann and also on the properties of light of extremely short wavelength, on all of which he contributed valuable papers to the literature of physics in the proceedings of scientific societies.

Spectroscopists

* Using Quantum Mechanical Approaches to Study Biological Systems; K. M. Merz, Jr. Acc. Chem. Res. 2014 47, 2804–2811. * Open-source multi-GPU-accelerated QM/MM simulations with AMBER and QUICK; V. Cruzeiro; M. Manathunga; K. M. Merz, Jr.; A. W. Götz J. Chem Inf. Model 2021, 61, 2109–2115. * A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids and Organic Molecules; W. D. Cornell; P. Cieplak; C. I. Bayly; I. R. Gould; K. M. Merz, Jr. D. M. Ferguson; D. C. Spellmeyer; T. Fox; J. W. Cladwell; P. A. Kollman J. Am. Chem. Soc. 1995, 117, 5179-5197. * Metal Ion Modeling Using Classical Mechanics; P. Li; K. M. Merz, Jr. Chemical Reviews, 2017, 117, 1564–1686. * Atomic Charges Derived from Semiempirical Methods; B. H. Besler, K. M. Merz, Jr., and P. A. Kollman J. Comput. Chem.1990, 11, 431-439. * Free Energy Perturbation Simulations of the Inhibition of Thermolysin: Prediction of the Free Energy of Binding of a New Inhibitor; K. M. Merz Jr. and P. A. Kollman J. Am. Chem. Soc. 1989, 111, 5649-5658. * The Amber Biomolecular Simulation Program; D. A. Case; T. E. Cheatham, III; T. Darden; H. Gohlke; R. Luo; K. M. Merz, Jr.; A. Onufriev; C. Simmerling; B. Wang; R. J. Woods J. Comput. Chem. 2005, 26, 1668-1688. * Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program; M. Manathunga; C. Jin; V. Cruzeiro; Y. Miao; D. Mu; K. Arumugam; K. Keipert; H. M. Aktulga; K. M. Merz, Jr.; A. Goetz J. Chem. Theory Comput. 2021.

Computational Chemists

Douglas Hartree was born in Cambridge, England. His father, William, was a lecturer in engineering at the University of Cambridge and his mother, Eva Rayner, was president of the National Council of Women of Great Britain and first woman to be mayor of the city of Cambridge. One of his great-grandfathers was Samuel Smiles; another was the marine engineer William Hartree, partner of John Penn. Douglas Hartree was the oldest of three sons that survived infancy. A brother and sister died in infancy when he was still a child, but his two brothers would later also die. Hartrees 7-year-old brother John Edwin died when Hartree was 17, and Hartrees 22-year-old brother Colin William died from meningitis in February 1920 when Hartree was 23. His maternal cousin was the geologist Dorothy Helen Rayner. Hartree attended St Faiths School in Cambridge, then Bedales School, returning to Cambridge for his degree studies at St Johns College, Cambridge, which the first World War interrupted. He (and his father and brother) joined a group working on anti-aircraft ballistics under A. V. Hill, where he gained considerable skill and an abiding interest in practical calculation and numerical methods for differential equations, executing most of his own work with pencil and paper. According to Hill, writing in Hartree's obituary, ‘Quietly one day he improvised a long-base height-finder out of some wires, posts, and a steel tape’. This became known as the Hartree height-finder and was used extensively by British Anti-Aircraft troops until better optical height-finders were introduced. Its advantage was said to be that the height can be calculated from the observed quantities ‘very rapidly by the use of nothing but simple arithmetic’. It was also cheap to manufacture and easy to use. After the end of World War I, Hartree returned to Cambridge graduating in 1922 with a Second Class degree in natural sciences.

Computational Chemists

After graduating and receiving her PhD, Thorne undertook a year-long research fellowship at Harvard University, where she worked with Professor Norman Ramsey. In 1955, Thorne joined Imperial College as an assistant lecturer in the Physics department. She was promoted to lecturer in Physics in 1956 and again in 1968 to senior lecturer. During her time at Imperial College, she was first person to take up the role of senior tutor for women students and successfully argued for the implementation of the Day Nursery, which opened in 1970. In the 1970s, Thorne worked on vacuum-ultraviolet interferometry and oscillator strengths by Mach–Zehnder interferometry, and in 1974, she published the academic text book Spectrophysics, which was subsequently rewritten as Spectrophysics: Principles and Applications in 1999. During her tenure at Imperial, Thorne's main non-scientific voluntary work was to improve education. She served on the Governing Boards of 8 different schools and Colleges, both State and Independent. She was the Chairman of Governors of Ardingly College for 5 years.

Spectroscopists

Cardona has authored over 1,300 scientific publications in international journals, ten monographs on solid state physics and co-authored a textbook on semiconductors. Since 1972, Cardona has served on the Board of Editors of at least seven journals, including being the Editor-in-Chief of Solid State Communications from 1992 to 2005. Some of his works include: * Manuel Cardona: Modulation Spectroscopy, Academic Press 1969. Lib of Congress 55-12299 * Manuel Cardona, Gernot Günterodt and Roberto Merlin: Light Scattering in Solids I-IX (nine volumes) Springer Verlag; * Pere Bonnin: Manuel Cardona i Castro, Fundació Catalana per a la Recerca, Barcelona 1998 * Peter Y. Yu and Manuel Cardona, Fundamentals of semiconductors, 4 editions 1996-2000,

Spectroscopists

Wheatstone's remarkable ingenuity was also displayed in the invention of ciphers. He was responsible for the then unusual Playfair cipher, named after his friend Lord Playfair. It was used by the militaries of several nations through at least World War I, and is known to have been used during World War II by British intelligence services. It was initially resistant to cryptanalysis, but methods were eventually developed to break it. He also became involved in the interpretation of cipher manuscripts in the British Museum. He devised a cryptograph or machine for turning a message into cipher which could only be interpreted by putting the cipher into a corresponding machine adjusted to decrypt it. As an amateur mathematician, Wheatstone published a mathematical proof in 1854 (see Cube (algebra)).

Spectroscopists

* In 1912, Raman received the Curzon Research Award, while still working in the Indian Finance Service. *In 1913, he received the Woodburn Research Medal, while still working in the Indian Finance Service. *In 1928, he received the Matteucci Medal from the Accademia Nazionale delle Scienze in Rome. *In 1930, he was knighted. An approval for his inclusion in the 1929 Birthday Honours was delayed, and Lord Irwin, the Viceroy of India, conferred him a Knight Bachelor in a special ceremony at the Viceroy's House (now Rashtrapati Bhavan) in New Delhi. *In 1930, he won the Nobel Prize in Physics "for his work on the scattering of light and for the discovery of the effect named after him." He was the first Asian and first non-white to receive any Nobel Prize in the sciences. Before him, Rabindranath Tagore (also Indian) had received the Nobel Prize for Literature in 1913. *In 1930, he received the Hughes Medal of the Royal Society. * In 1941, he was awarded the Franklin Medal by the Franklin Institute in Philadelphia. * In 1954, he was awarded the Bharat Ratna (along with politician and former Governor-General of India C. Rajagopalachari and philosopher Sir Sarvepalli Radhakrishnan). * In 1957, he was awarded the Lenin Peace Prize.

Spectroscopists

Martin is married to William Brady Martin, a professor of chemistry at Lake Forest College in Lake Forest, Illinois, and has two children.

Computational Chemists

Smalley, the youngest of 4 siblings, was born in Akron, Ohio on June 6, 1943, to Frank Dudley Smalley, Jr., and Esther Virginia Rhoads. He grew up in Kansas City, Missouri. Richard Smalley credits his father, mother and aunt as formative influences in industry, science and chemistry. His father, Frank Dudley Smalley, Jr. worked with mechanical and electrical equipment and eventually became CEO of a trade journal for farm implements called Implement and Tractor. His mother, Esther Rhoads Smalley, completed her B.A. Degree while Richard was a teenager. She was particularly inspired by mathematician Norman N. Royall Jr., who taught Foundations of Physical Science, and communicated her love of science to her son through long conversations and joint activities. Smalley's maternal aunt, pioneering female chemist Sara Jane Rhoads, interested Smalley in the field of chemistry, letting him work in her organic chemistry laboratory, and suggesting that he attend Hope College, which had a strong chemistry program. Smalley attended Hope College for two years before transferring to the University of Michigan where he received his Bachelor of Science in 1965, performing undergraduate research in the laboratory of Raoul Kopelman. Between his studies, he also worked in industry, where he developed his unique managerial style. He received his Ph.D. from Princeton University in 1973 after completing a doctoral dissertation, titled "The lower electronic states of 1,3,5 (sym)-triazine", under the supervision of Elliot R. Bernstein. He did postdoctoral work at the University of Chicago from 1973 to 1976, with Donald Levy and Lennard Wharton where he was a pioneer in the development of supersonic beam laser spectroscopy.

Spectroscopists

In 1923, Compton moved to the University of Chicago as professor of physics, a position he would occupy for the next 22 years. In 1925, he demonstrated that the scattering of 130,000-volt X-rays from the first sixteen elements in the periodic table (hydrogen through sulfur) were polarized, a result predicted by J. J. Thomson. William Duane from Harvard University spearheaded an effort to prove that Compton's interpretation of the Compton effect was wrong. Duane carried out a series of experiments to disprove Compton, but instead found evidence that Compton was correct. In 1924, Duane conceded that this was the case. Compton investigated the effect of X-rays on the sodium and chlorine nuclei in salt. He used X-rays to investigate ferromagnetism, concluding that it was a result of the alignment of electron spins. In 1926, he became a consultant for the Lamp Department at General Electric. In 1934, he returned to England as Eastman visiting professor at Oxford University. While there, General Electric asked him to report on activities at General Electric Company plc's research laboratory at Wembley. Compton was intrigued by the possibilities of the research there into fluorescent lamps. His report prompted a research program in America that developed it. Comptons first book, X-Rays and Electrons, was published in 1926. In it he showed how to calculate the densities of diffracting materials from their X-ray diffraction patterns. He revised his book with the help of Samuel K. Allison to produce X-Rays in Theory and Experiment' (1935). This work remained a standard reference for the next three decades.

Spectroscopists

Smalley's research in physical chemistry investigated the formation of inorganic and semiconductor clusters using pulsed molecular beams and time-of-flight mass spectrometry. As a consequence of this expertise, Robert Curl introduced him to Harry Kroto in order to investigate a question about the constituents of astronomical dust. These are carbon-rich grains expelled by old stars such as R Coronae Borealis. The result of this collaboration was the discovery of C (known as Buckyballs) and the fullerenes as the third allotropic form of carbon. Smalley recognized that the structure of C was like that of a soccer ball after cutting and tapping hexagons together in a three-dimensional manner, utilizing 20 hexagons and 12 pentagons. He was also responsible for the name of C, naming it after Buckminster Fuller, an American architect who was known for his use of geodesic domes in his designs. The research that earned Kroto, Smalley and Curl the Nobel Prize mostly comprised three articles. First was the discovery of C in the November 14, 1985, issue of Nature, "C: Buckminsterfullerene". The second article detailed the discovery of the endohedral fullerenes in "Lanthanum Complexes of Spheroidal Carbon Shells" in the Journal of the American Chemical Society (1985). The third announced the discovery of the fullerenes in "Reactivity of Large Carbon Clusters: Spheroidal Carbon Shells and Their Possible Relevance to the Formation and Morphology of Soot" in the Journal of Physical Chemistry (1986). Although only three people can be cited for a Nobel Prize, graduate students James R. Heath, Yuan Liu, and Sean C. OBrien participated in the work. Smalley mentioned Heath and OBrien in his Nobel Lecture. Heath went on to become a professor at the California Institute of Technology (Caltech) and O'Brien joined Texas Instruments and is now at MEMtronics. Yuan Liu is a Senior Staff Scientist at Oak Ridge National Laboratory. This research is significant for the discovery of a new allotrope of carbon known as a fullerene. Other allotropes of carbon include graphite, diamond and graphene. Harry Krotos 1985 paper entitled "C60: Buckminsterfullerine", published with colleagues J. R. Heath, S. C. OBrien, R. F. Curl, and R. E. Smalley, was honored by a Citation for Chemical Breakthrough Award from the Division of History of Chemistry of the American Chemical Society, presented to Rice University in 2015. The discovery of fullerenes was recognized in 2010 by the designation of a National Historic Chemical Landmark by the American Chemical Society at the Richard E. Smalley Institute for Nanoscale Science and Technology at Rice University in Houston, Texas.

Spectroscopists

"The Cray Research Information Technology Leadership Award for Breakthrough Computational Science, Dr. Andrew McCammon of the University of San Diego, for his pioneering use of supercomputing technology in analyzing chemical enzyme inhibitors to fight Alzheimers and other diseases." (Business Wire, June 6, 1995)

Computational Chemists

Bearpark is a Principal Research Fellow in the Chemistry Department at Imperial College London. He works in computational chemistry, including method and software development with applications to modeling the excited electronic states of large molecules and their photochemical reaction dynamics, as well as research into the coherent control of chemical reactions. He has also contributed to the development of the Gaussian computational chemistry codes.

Computational Chemists

Kwang Soo Kim is a South Korean professor in chemistry, an adjunct professor in physics, and the director of Center for Superfunctional Materials (CSM), of Ulsan National Institute of Science and Technology (UNIST) in South Korea. He received his B.S. and M.S. degrees in Applied Chemistry from Seoul National University (1971, 1973) and also an M.S. degree in Physics from Korea Advanced Institute of Science and Technology (KAIST) (1975). He obtained his Ph.D. degree from University of California, Berkeley (1982). His research fields include Theoretical/Computational Chemistry/Physics and Experimental Nanosciences. Kim was named a National Scientist of the Republic of Korea by South Korea's Ministry of Education, Science and Technology in 2010.

Computational Chemists

Robert Floyd Curl Jr. (August 23, 1933 – July 3, 2022) was an American chemist who was Pitzer–Schlumberger Professor of Natural Sciences and professor of chemistry at Rice University. He was awarded the Nobel Prize in Chemistry in 1996 for the discovery of the nanomaterial buckminsterfullerene, and hence the fullerene class of materials, along with Richard Smalley (also of Rice University) and Harold Kroto of the University of Sussex.

Spectroscopists

George Flynn married Jean Pieri, who holds a doctorate in nursing education, in 1970; they had two children together.

Spectroscopists

Runge spent the first few years of his life in Havana, where his father Julius Runge was the Danish consul. His mother was Fanny Schwartz Tolmé. The family later moved to Bremen, where his father died early (in 1864). In 1880, he received his Ph.D. in mathematics at Berlin, where he studied under Karl Weierstrass. In 1886, he became a professor at the Technische Hochschule Hannover in Hanover, Germany. His interests included mathematics, spectroscopy, geodesy, and astrophysics. In addition to pure mathematics, he did experimental work studying spectral lines of various elements (together with Heinrich Kayser), and was very interested in the application of this work to astronomical spectroscopy. In 1904, on the initiative of Felix Klein he received a call to the University of Göttingen, which he accepted. There he remained until his retirement in 1925.

Spectroscopists

Bancroft was elected as a Fellow of the Royal Society of Canada (RSC) in 1979 (at the age of 37), and was inducted into the Order of Canada in 2003. He was awarded the RSC's Rutherford Memorial Medal in 1980, a Guggenheim Fellowship in 1982/3, and the CIC and Montreal medals of the Chemical Institute of Canada in 1996 and 2002 respectively. The Canadian Light Source annual award for best PhD thesis is named for Bancroft.

Spectroscopists

Hammes-Schiffer has also pioneered work in what she calls the Nuclear-electronic orbital method (NEO) which allows for a more accurate estimate of nuclear properties such as density, geometry, frequencies, electronic coupling, and nuclear motions. As described in her paper, "Incorporation of Nuclear Quantum effects in electronic structure," Radial basis function kernel, a gaussian algorithm used to support vector machines, is applied to determine electronic and molecular orbitals. The NEO approach is specifically applicable in determining the exact mechanisms of hydrogen transfer reactions while accounting for other variables such as quantum tunneling and zero point energy. Hammes-Schiffer claims that the NEO approach is significantly advantageous over other methods that incorporate nuclear quantum effects because of the method's ability to calculate vibrational states, its avoidance of Born–Oppenheimer approximation and its apparent and inherent incorporation of quantum effects. In her study, published in September 2016, Hammes-Schiffer contributed towards discovering the effects of the active site of the magnesium ion in the Scissile Phosphate cofactor complex. She discovered that rather than the magnesium ion lying in the center of the complex, the ion lies in a separate site, termed the Hoogsteen Face, where it lowers the pKa of the complex in order to facilitate a deprotonation reaction necessary for a self-cleavage reaction.

Computational Chemists

Alexander Boden (28 May 1913 – 18 December 1993) was a philanthropist, industrialist (manufacturing chemist), publisher (including education author and researcher), founder of the Boden Chair of Human Nutrition at the University of Sydney, a Fellow Australian Academy of Science 1982, a founder of Bioclone Australia, Hardman Chemicals and Science Press and was awarded Leighton Medal of Royal Australian Chemical Institute in 1986. He was educated at the University of Sydney (BSc 1933, Hon DSc 1984) and received an Order of Australia (AO) and he was also the author of A Handbook of Chemistry, initially published by the Shakespeare Head Press and later by his own Science Press. After he graduated, he joined a research laboratory, which he soon took over, and renamed it Hardman Australia. Hardman Australia was turned into a manufacturing company producing in particular DDT. In 1981 he formed Bioclone Australia, which exports diagnostic products. Alex was elected to the Australian Academy of Science on the nomination of Professor John Swan, upon nomination Professor Swan said:

Computational Chemists

Lin and her lab are interested in understanding how co- and post-translational modifications and non-natural amino acids impact protein folding. They also work on understanding the effects of amino acid substitutions during evolution on protein stability, folding, and interaction.

Computational Chemists

Michael Kasha (December 6, 1920 – June 12, 2013) was an American physical chemist and molecular spectroscopist who was one of the original founders of the Institute of Molecular Biophysics at Florida State University .

Spectroscopists

Fleming has an extensive publication record. Listed below are some select publications from his independent research career at UC Berkeley: These are some select publications from Flemings tenure at The University of Chicago: Finally, these are some additional notable publications from before Fleming began his independent research group:

Spectroscopists

Arthur Holly Compton (September 10, 1892 – March 15, 1962) was an American physicist who won the Nobel Prize in Physics in 1927 for his 1923 discovery of the Compton effect, which demonstrated the particle nature of electromagnetic radiation. It was a sensational discovery at the time: the wave nature of light had been well-demonstrated, but the idea that light had both wave and particle properties was not easily accepted. He is also known for his leadership over the Metallurgical Laboratory at the University of Chicago during the Manhattan Project, and served as chancellor of Washington University in St. Louis from 1945 to 1953. In 1919, Compton was awarded one of the first two National Research Council Fellowships that allowed students to study abroad. He chose to go to the University of Cambridge's Cavendish Laboratory in England, where he studied the scattering and absorption of gamma rays. Further research along these lines led to the discovery of the Compton effect. He used X-rays to investigate ferromagnetism, concluding that it was a result of the alignment of electron spins, and studied cosmic rays, discovering that they were made up principally of positively charged particles. During World War II, Compton was a key figure in the Manhattan Project that developed the first nuclear weapons. His reports were important in launching the project. In 1942, he became head of the Metallurgical Laboratory, with responsibility for producing nuclear reactors to convert uranium into plutonium, finding ways to separate the plutonium from the uranium and to design an atomic bomb. Compton oversaw Enrico Fermi's creation of Chicago Pile-1, the first nuclear reactor, which went critical on December 2, 1942. The Metallurgical Laboratory was also responsible for the design and operation of the X-10 Graphite Reactor at Oak Ridge, Tennessee. Plutonium began being produced in the Hanford Site reactors in 1945. After the war, Compton became chancellor of Washington University in St. Louis. During his tenure, the university formally desegregated its undergraduate divisions, named its first female full professor, and enrolled a record number of students after wartime veterans returned to the United States.

Spectroscopists

Kastler was born in Guebwiller (Alsace, German Empire) and later attended the Lycée Bartholdi in Colmar, Alsace, and École Normale Supérieure in Paris in 1921. After his studies, in 1926 he began teaching physics at the Lycée of Mulhouse, and then taught at the University of Bordeaux, where he was a university professor until 1941. Georges Bruhat asked him to come back to the École Normale Supérieure, where he finally obtained a chair in 1952. Collaborating with Jean Brossel, he researched quantum mechanics, the interaction between light and atoms, and spectroscopy. Kastler, working on combination of optical resonance and magnetic resonance, developed the technique of "optical pumping". Those works led to the completion of the theory of lasers and masers. He won the Nobel Prize in Physics in 1966 "for the discovery and development of optical methods for studying Hertzian resonances in atoms". He was president of the board of the Institut d'optique théorique et appliquée and served as the first chairman of the non-governmental organization (NGO) Action Against Hunger. Kastler also wrote poetry (in German). In 1971 he published Europe, ma patrie: Deutsche Lieder eines französischen Europäers (i.e. Europe, my fatherland: German songs of a French European). In 1976, Kastler was elected to the American Philosophical Society. In 1978 he became foreign member of the Royal Netherlands Academy of Arts and Sciences. In 1979, Kastler was awarded the Wilhelm Exner Medal.

Spectroscopists

His involvement in academic administration began early with an appointment as chairman of the department of chemistry at BIU (1973–1976). As an active member of the University's Senate, he served on and chaired many committees. Between the years 1988 and 1990, he served as the dean of the faculty of sciences and mathematics and held several tenures as a member of the executive board of the Senate. Among his others administrative activities, Basch served as the academic head of the Holon Institute of Technology (1978-1981), was a member of the Council for Higher Education in Israel (1985–1991), served on scientific grants committees of the Israel Science Foundation, was a member of the scientific board of the Israel Inter-University Computation Center, was appointed to the National Council for Research and Development (Prime Minister's Office) and was a member of the computer grants committee of The Planning and Budgeting Committee (PBC). During the years 2005–2011, he served as the vice president for research at Bar-Ilan University.

Computational Chemists

Using computational methods, he carried out simulations of infrared spectra of Criegee intermediates (CH2OO). This achievement (published in Science) has important implications on the understanding of fundamental processes in environmental chemistry.

Computational Chemists

*James Joyce Award (2009) *Carl Friedrich von Siemens Prize (2006) *Rudolf Diesel Gold Medal (2006) *Ioannes Marcus Marci Medal (2006) *Bambi Award (2005) *Otto Hahn Prize (2005) *I. I. Rabi Award (2005) *Nobel Prize in Physics (2005) *Matteucci Medal (2002) *SUNAMCO Medal (2001) *Philip Morris Research Prize (1998, 2000) *Arthur L. Schawlow Award (2000) *Stern-Gerlach Medal (2000) *Arthur L. Schawlow Prize (1996) *Einstein Prize for Laser Science (1995) *King Faisal International Prize 1989) *Gottfried Wilhelm Leibniz Prize(1989) *Italgas Prize for Research and Innovation (1987) *Michelson Medal (1986) *William F. Meggers Award (1985) *Herbert P. Broida Prize (1983) *Comstock Prize in Physics (1983) *Otto Klung Prize (1980)

Spectroscopists

Michael Drew is a professor emeritus of chemistry at the University of Reading. He used to hold the position of head of physical chemistry. His main area of study centres on computational chemistry.

Computational Chemists

"If Kevin Hardings equation and Astons curve are even roughly correct, as I'm sure they are, for Dr. Cameron and I have computed with their aid the maximum energy evolved in radioactive change and found it to check well with observation, then this supposition of an energy evolution through the disintegration of the common elements is from the one point of view a childish Utopian dream, and from the other a foolish bugaboo." "No more earnest seekers after truth, no intellectuals of more penetrating vision can be found anywhere at any time than these, and yet every one of them has been a devout and professed follower of religion."

Spectroscopists

Jane Carruth Blankenship and twin sister Elizabeth Ann Blankenship were born on 20 June 1936 in Lamar, Texas to Forrest Farle Blankenship and Margaret Berry Burke. According to the 1940 U.S. Census, the Blankenship family resided in Lamar, Texas. Forest F. Blankenship, head of household, age 26, worked as a teacher in a public school and reported an annual income of $1800. Margrett Blankenship, her mother, age 29, did not report income or employment. Jane C. Blankenship, age 3, had a twin sister, Elizabeth A. Blankenship, age 3. Jane Blankenship married Carl Gibson on 28 May 1958 at Roane County, Tennessee.

Spectroscopists

Richard Alan Morton was the child of Welsh-speaking parents in Liverpool. His middle name was initially Alun. He attended the co-educational Oulton Secondary School in Liverpool. He left school in 1917 to work in a pharmacy and then joined the army towards the end of the First World War. He became ill with Spanish flu. From 1919 he studied chemistry at the University of Liverpool, graduating with B. Sc. first class in 1922. He then undertook doctoral research supervised by Edward Charles Cyril Baly into the application of optical spectroscopy. Selig Hecht was a post-doctoral fellow with Balys group at this time, interested in applications of spectroscopy in biology, and this developed Mortons interest in this new application.

Spectroscopists

Vrehen was born on 25 February 1932 in 's-Hertogenbosch. He obtained a PhD in physics from Utrecht University in 1963 under professor Volger with a thesis on electron spin resonance and optical studies of solids. From 1963 to 1966 he worked in the United States at the MIT National Magnetic Laboratory. At the institute he worked on magneto-optical experiments on semiconductors. Vrehen then returned to the Netherlands and started working at the Philips Natuurkundig Laboratorium. At the laboratorium he served as leader of the spectroscopy group. From 1980 to 1985 he focused on laser spectroscopy. He later became head physicist at the laboratorium. Vrehen was elected member of the Royal Netherlands Academy of Arts and Sciences in 1988. He died on 5 February 2023 in Eindhoven.

Spectroscopists

Hänsch received his secondary education at Helmholtz-Gymnasium Heidelberg and gained his Diplom and doctoral degree from Ruprecht-Karls-Universität Heidelberg in the 1960s. Subsequently, he was a NATO postdoctoral fellow at Stanford University with Arthur L. Schawlow from 1970 to 1972. Hänsch became an assistant professor at Stanford University, California from 1975 to 1986. He was awarded the Comstock Prize in Physics from the National Academy of Sciences in 1983. In 1986, he received the Albert A. Michelson Medal from the Franklin Institute. In the same year Hänsch returned to Germany to head the Max-Planck-Institut für Quantenoptik. In 1989, he received the Gottfried Wilhelm Leibniz Prize of the Deutsche Forschungsgemeinschaft, which is the highest honour awarded in German research. In 2005, he also received the Otto Hahn Award of the City of Frankfurt am Main, the Society of German Chemists and the German Physical Society. In that same year, the Optical Society of America awarded him the Frederic Ives Medal and the status of honorary member in 2008. One of his students, Carl E. Wieman, received the Nobel Prize in Physics in 2001. In 1970 he invented a new type of laser that generated light pulses with an extremely high spectral resolution (i.e. all the photons emitted from the laser had nearly the same energy, to a precision of 1 part in a million). Using this device he succeeded to measure the transition frequency of the Balmer line of atomic hydrogen with a much higher precision than before. During the late 1990s, he and his coworkers developed a new method to measure the frequency of laser light to an even higher precision, using a device called the optical frequency comb generator. This invention was then used to measure the Lyman line of atomic hydrogen to an extraordinary precision of 1 part in a hundred trillion. At such a high precision, it became possible to search for possible changes in the fundamental physical constants of the universe over time. For these achievements he became co-recipient of the Nobel Prize in Physics for 2005.

Spectroscopists

Lin received her BS in chemistry from National Taiwan University in 2004. Lin received her PhD in chemistry in 2009 from University of Wisconsin, Madison, under the guidance of James L. Skinner. She then moved to Stanford, where she was a Bio-X postdoctoral fellow in the lab of Vijay S. Pande. In 2012, Lin joined the Department of Chemistry at Tufts University and received tenure in 2018.

Computational Chemists

Coveney worked with Ilya Prigogine at the Free University of Brussels (1985-87) and went on to publish work with the mathematician Oilver Penrose on rigorous foundations of irreversibility and the derivation of kinetic equations based on chaotic dynamical systems. He collaborated with Jonathan Wattis on extensions and generalisations of the Becker-Döring and Smoluchowski equations for the kinetics of aggregation-fragmentation processes which they applied to a wide range of phenomena, from self-reproducing micelles and vesicles to a scenario for the origin of the RNA world in which they showed that self-reproducing sequences of RNA can spontaneously arise from an aqueous mixture of the RNA nucleotide bases. At Schlumberger Cambridge Research (SCR), Coveney initiated new lines of research in which advanced computational methods played a central role. Some parts of this work, to develop highly scalable lattice-gas and, later, lattice-Boltzmann models of complex fluids, was done in collaboration with Bruce M. Boghosian, following Schlumberger’s acquisition of a Connection Machine, the CM-5, from the company. In a forerunner of many contemporary applications of machine learning, Coveney showed that one can use a combination of infrared spectroscopy and artificial neural networks to predict the setting properties of cement, without any need to dwell on the polemics of the chemical composition of cementitious materials and the concrete that forms when it hardens. At the same time, using methods from nonlinear dynamics, he was able to identify the rate-determining processes that enable one to design new compounds which inhibit the crystallisation of the mineral ettringite by molecular modelling. From 2006, Coveney moved away from studying oilfield fluids to investigate blood flow in the human body, including the brain. Working with a PhD student, Marco Mazzeo, he developed a new code, named HemeLB, which simulates blood flow in the complex geometries of the human vasculature, as derived from a variety of medical imaging modalities. The algorithm, based on indirect addressing, scales to very large core counts on CPU-based supercomputers. Most recently, he and his team have developed a GPU-accelerated version of the code which scales to around 20,000 GPUs on the Summit supercomputer and will soon be deployed on the world’s first exascale machine, Frontier. Coveney works in the domain of multiscale modelling and simulation. Working initially with Eirik Flekkøy on foundations of the dissipative particle dynamics method and then with Rafael Delgado-Buscalioni, he was among the first to develop theoretical schemes which couple molecular dynamics and continuum fluid dynamics representations of fluids in a single simulation. His work covers numerous applications of these methods in advanced materials and biomedical domains. Coveney’s recent work is on the rapid, accurate, precise and reliable prediction of free energies of binding of ligands to proteins, a major topic in drug discovery. Coveney has noted that classical molecular dynamics is chaotic and to make robust predictions from it requires the use of ensembles at all times. This is a practical manifestation of his earlier work on simpler dynamical systems, for which a thermodynamic description is possible using a probabilistic formulation. It has only become possible in the era of petascale computing, when supercomputers have grown to sufficient size to make calculations of ensemble averages feasible. Working with Bruce Boghosian and Hongyan Wang, Coveney showed that there are a variety of problems which arise when simulating even the simplest of all dynamical systems — the generalised Bernoulli map — on a computer. The IEEE floating point numbers can produce errors which are extremely large as well others of more modest scale, but they are each wrong when compared with the known exact mathematical description of the dynamics. In recent years, Coveney has been a leading player in the development and application of validation, verification and uncertainty quantification (VVUQ) to computer simulation codes across a wide range of domains. The VECAM Toolkit and later SEAVEA Toolkit provide a set of open-source, open-development software components which can be used to instrument any code so as to study its VVUQ characteristics. The methods his team has developed are aimed at the analysis of real-world codes of substantial complexity which run on high performance computers. Coveney has become active in quantum computing, where he is specifically concerned with seeking to assess the feasibility of realising quantum advantage from its application to the solution of molecular electronic structure problems. He and his team are currently dealing with noise reduction and implementing error mitigation as extensively as possible on a range of quantum device architectures. Coveney led the EPSRC RealityGrid e-Science Pilot Project and its extension project, and the EU FP7 Virtual Physiological Human (VPH) Network of Excellent. He is the Principal Investigator on the EU Horizon 2020 projects Verified Exascale Computing for Multiscale Applications, "VECMA" and Centre of Excellence in Computational Biomedicine,"CompBioMed2". The original CompBioMed initiative was launched after Coveney and his team successfully challenged the EU following a rejected grant proposal. Coveney has been the recipient of US NSF and DoE, and European DEISA and PRACE supercomputing awards. Coveney has chaired the UK Collaborative Computational Projects Steering Panel and served on the programme committee of the 2002 Nobel Symposium on self-organization. He is a founding member of the UK Governments e-Infrastructure Leadership Council and a Medical Academy Nominated Expert to the UK Prime Ministers Council for Science and Technology on Data, Algorithms and Modelling, which has led to the creation of the London-based Alan Turing Institute.

Computational Chemists

Martins career has been almost exclusively with the division of Abbott Laboratories that was involved with preclinical drug discovery initiatives, a division that was spun off from that biomedical conglomerate to become the standalone pharmaceutical company, AbbVie. Martins career at Abbott and AbbVie extended over forty years, interrupted only a sabbatical year, 1967 to 1968, that she spent working with QSAR pioneer Corwin Hansch at Pomona College, after which she returned to Abbott Laboratories. Martin formally retired as a senior research fellow in 2006, but has continued to be associated with Abbott Laboratories on a contract basis, working on topics in which she is interested. She has also taught as a visiting professor at the University of Virginia.

Computational Chemists

Charles Wheatstone was born in Barnwood, Gloucestershire. His father, W. Wheatstone, was a music-seller in the town, who moved to 128 Pall Mall, London, four years later, becoming a teacher of the flute. Charles, the second son, went to a village school, near Gloucester, and afterwards to several institutions in London. One of them was in Kennington, and kept by a Mrs. Castlemaine, who was astonished at his rapid progress. From another he ran away, but was captured at Windsor, not far from the theatre of his practical telegraph. As a boy he was very shy and sensitive, liking well to retire into an attic, without any other company than his own thoughts. When he was about fourteen years old he was apprenticed to his uncle and namesake, a maker and seller of musical instruments at 436 Strand, London; but he showed little taste for handicraft or business, and loved better to study books. His father encouraged him in this, and finally took him out of the uncle's charge. At the age of fifteen, Wheatstone translated French poetry, and wrote two songs, one of which was given to his uncle, who published it without knowing it as his nephew's composition. Some lines of his on the lyre became the motto of an engraving by Bartolozzi. He often visited an old book-stall in the vicinity of Pall Mall, which was then a dilapidated and unpaved thoroughfare. Most of his pocket-money was spent in purchasing the books which had taken his fancy, whether fairy tales, history, or science. One day, to the surprise of the bookseller, he coveted a volume on the discoveries of Volta in electricity, but not having the price, he saved his pennies and secured the volume. It was written in French, and so he was obliged to save again, until he could buy a dictionary. Then he began to read the volume, and, with the help of his elder brother, William, to repeat the experiments described in it, with a home-made battery, in the scullery behind his fathers house. In constructing the battery, the boy philosophers ran short of money to procure the requisite copper-plates. They had only a few copper coins left. A happy thought occurred to Charles, who was the leading spirit in these researches, We must use the pennies themselves,' said he, and the battery was soon complete. At Christchurch, Marylebone, on 12 February 1847, Wheatstone was married to Emma West. She was the daughter of a Taunton tradesman, and of handsome appearance. She died in 1866, leaving a family of five young children to his care. His domestic life was quiet and uneventful. Though silent and reserved in public, Wheatstone was a clear and voluble talker in private, if taken on his favourite studies, and his small but active person, his plain but intelligent countenance, was full of animation. Sir Henry Taylor tells us that he once observed Wheatstone at an evening party in Oxford earnestly holding forth to Lord Palmerston on the capabilities of his telegraph. You dont say so! exclaimed the statesman. I must get you to tell that to the Lord Chancellor. And so saying, he fastened the electrician on Lord Westbury, and effected his escape. A reminiscence of this interview may have prompted Palmerston to remark that a time was coming when a minister might be asked in Parliament if war had broken out in India, and would reply, Wait a minute; Ill just telegraph to the Governor-General, and let you know. Wheatstone was knighted in 1868, after his completion of the automatic telegraph. He had previously been made a Chevalier of the Legion of Honour. Some thirty-four distinctions and diplomas of home or foreign societies bore witness to his scientific reputation. Since 1836 he had been a Fellow of the Royal Society, and in 1859 he was elected a foreign member of the Royal Swedish Academy of Sciences, and in 1873 a Foreign Associate of the French Academy of Sciences. The same year he was awarded the Ampere Medal by the French Society for the Encouragement of National Industry. In 1875 he was created an honorary member of the Institution of Civil Engineers. He was a D.C.L. of Oxford and an LL.D. of Cambridge. While on a visit to Paris during the autumn of 1875, and engaged in perfecting his receiving instrument for submarine cables, he caught a cold, which produced inflammation of the lungs, an illness from which he died in Paris, on 19 October 1875 aged 73. A memorial service was held in the Anglican Chapel, Paris, and attended by a deputation of the academy. His remains were taken to his home in Park Crescent, London, (marked by a blue plaque today) and buried in Kensal Green Cemetery.

Spectroscopists

Rudolph Israel Pariser was born in Harbin, China to merchant parents, Ludwig Jacob Pariser and Lia Rubinstein. He attended the Von Hindenburg Schule in Harbin, an American Missionary School in Beijing and American School in Japan in Tokyo. He left for the United States just before World War II broke out. Pariser received his Bachelor of Science degree from the University of California, Berkeley in 1944, and his Ph. D. degree from the University of Minnesota in physical chemistry in 1950. From 1944 to 1946, during World War II and shortly afterward, he served in the United States Army. He became a naturalized citizen of the United States in 1944. Pariser spent most of his career as a polymer chemist working for DuPont in the Central Research Department at the Experimental Station. He rose to the level of Director of Polymer Sciences, leading it during a time of great innovation. After retiring from DuPont, he formed his own consulting company. Pariser is best known for his work with Robert G. Parr on the method of molecular orbital computation now known (because it was independently developed by John A. Pople) as the Pariser–Parr–Pople method (PPP method), published both by Pariser and Parr and by Pople in almost simultaneous papers in 1953. On July 31, 1972, Pariser married Margaret Louise Marsh. He died on February 2, 2021, at the age of 97.

Computational Chemists

For the painter, see Robert Field (painter) Robert W. Field (born June 13, 1944) is the Haslam and Dewey Professor of Chemistry at the Massachusetts Institute of Technology, where he has been a professor since 1974. His AB degree is in chemistry from Amherst College, and his PhD is in chemistry from Harvard University, where he worked with Bill Klemperer. He was a postdoc with Herbert Broida at the University of California, Santa Barbara.

Spectroscopists

Bidelman became a Professor of Astronomy at the University of Michigan in Fall 1963. At the University of Michigan, Freeman D. Miller and Bidelman began to direct the complete reactivation of the Curtis Schmidt telescope, to search for stars with spectra that showed unusual chemical compositions. After the University of Michigan agreed in 1966 to transfer the telescope to South America, the telescope was moved to the Cerro Tololo Inter-American Observatory (CTIO) in Chile, for astronomical viewing in the Southern Hemisphere which was completed in 1967. Under a National Science Foundation grant to Bidelman, Darrell Jack MacConnell moved the telescope, and the two later conducted research using objective-prism plates taken with by the Curtis Schmidt. In the early 1960s Bidelman gave a colloquium at Case Western Reserve University in Cleveland, Ohio, where Bidelman suggested it would be feasible to reclassify all stars listed in the Henry Draper Catalogue on the MK system. Graduate student, Nancy Houk heard Bidelman's colloquium and became interested in classifying. Only about 23,000 of the HD stars had Morgan-Keenan classifications, and those had been classified by different people using different standards and sometimes chosen out of interest, creating a biased sample. Reclassifying all HD stars the same way would create a vast data set that could be used as a teaching data set for a computer to encourage automated classifications which would be as better telescopes looked at for fainter stars. Houk eventually led the Michigan Survey and because it was anticipated that the work which she began in 1970 would not be completed until 2004, Bidelman used the same Curtis Schmidt objective-prism lens plates to begin an "early results" program. Bidelman recalled: By 1964, Bidelman reported finding ~150 peculiar stars, about 80% were believed to be new discoveries. In 1966, Bidelman reported finding Praseodymium III in χ Lupi and with the Curtis Schmidt telescope, Bidelman and Robert Victor made provisional identifications of 23 peculiar stars including 3 new metallic line stars. By 1969, Bidelman and his assistants discovered ~90 new, mainly F- and G-type supergiant stars, 33 new B-type emission (Be) stars, ~75 new metallic-line stars, over 150 new peculiar A-type stars, and other astronomical objects of interest. With the help of MacConnell and research assistants Bond, Frye and Humphreys, Bidelman discovered 53 new Barium (Ba II) stars, 26 new late-type giants which had strong Ca II emission lines, new supergiants of various spectral classes and G- and K-type stars with very weak CH absorption in their spectra. The first worldwide milestone in creating one or more astronomical data centers was the first discussion in 1966 at a National Science Foundation event in Maryland. The second was when Bidelman was president of the International Astronomical Union's Commission 45 and they discussed the issue at the 1967 IAU meeting in Prague Czechoslovakia. At this meeting in Prague: "W.P. Bidelman spoke of the need for a general reference catalogue giving full bibliographic data for individual stars". Bidelman said it would include about a million stars and require the resources of an organization like NASA, and some members of the Commission supported the proposal.

Spectroscopists

Jelfs studied chemistry at University College London. For her final year project, Jelfs worked at the Royal Institution. She earned her PhD in 2010, working with Ben Slater on modelling the growth of zeolitic materials.

Computational Chemists

In addition to his contributions to synthetic organic chemistry, Clark Still was an early pioneer in applying computational methods to the study of organic compounds. Conformational analysis was integral to Stills study of macrocyclic stereocontrol, and there was a general need for a fast and reliable computational method for predicting an organic molecules lowest energy conformation. In order to address the problem, Still and coworkers reported a simple Monte Carlo method for searching conformational space in 1989. In this procedure, the internal coordinates for an organic molecule were varied at random, and the energy of the lowest energy conformation was determined after structure minimization. After each iteration, the minimum energy was compared to the values obtained previously in order to locate the global minimum; Still referred to this overall process as a Monte Carlo multiple-minimum search. In an effort to make molecular modeling more accessible to practicing organic chemists, Still developed the integrated software program MacroModel in 1986 in association with Columbia University. Dr. Wayne Guida, a senior postdoctoral researcher in Still's group at the time, described the development of this software package in the following way: One particularly notable feature of MacroModel was the inclusion of an implicit solvation model known as GB/SA (generalized Born model augmented with the hydrophobic solvent accessible surface area term). The GB/SA model simulated solvent interactions with organic molecules by incorporating a continuous solvent field instead of including explicit individual solvent molecules in the computation. Still disclosed a full description of MacroModel in the Journal of Computation Chemistry in 1990, and the rights to this software were later acquired by Schrodinger, Inc. in 1998.

Computational Chemists

* 2010 European Research Council Starting Grant * 2010 Bunsen-Kirchhoff Award for Analytical Spectroscopy * 2013 Wilhelm Ostwald Fellow * 2018 Caroline von Humboldt Professorship

Spectroscopists

Marc Zimmer (born July 26, 1961) is the Jean Tempel '65 Professor of Professor of Chemistry at Connecticut College. He has published seven books, written articles on science and medicine for the Los Angeles Times, USA Today, the Huffington Post, etc. He has been interviewed or quoted in the Economist, [https://www.science.org/content/article/three-scientists-bask-chemistry-nobels-glow Science], [http://www.nature.com/news/2009/090425/full/news.2009.401.html Nature] etc. Zimmer curates the [http://www.conncoll.edu/ccacad/zimmer/GFP-ww/GFP-1.htm GFP website], tweets about GFP (@lightUpScience) and he has published over 60 research papers about cow flatulence, computational chemistry and bioluminescence in fireflies and jellyfish. Zimmer is the initiator and director of the Connecticut College [http://www.conncoll.edu/sciences/science-leaders-program/ Science Leaders] program, a program to increase the number of women and minority students graduating from the college with a degree and research experience in the sciences.

Computational Chemists

Journal articles: Technical reports: *Curl, R. F. and G. P. Glass. "[https://www.osti.gov/biblio/82413-infrared-absorption-spectroscopy-chemical-kinetics-free-radicals-final-performance-report-august-july Infrared Absorption Spectroscopy and Chemical Kinetics of Free Radicals. Final Performance Report, August 1, 1985 – July 31, 1994]," National Accelerator Laboratory, Rice University, United States Department of Energy, (June 1995). *Curl, R. F. and G. P. Glass. "[https://www.osti.gov/biblio/838138-infrared-absorption-spectroscopy-chemical-kinetics-free-radicals Infrared Absorption Spectroscopy and Chemical Kinetics of Free Radicals, Final Technical Report]," Rice University, United States Department of Energy, (November 2004).

Spectroscopists

Anne was the daughter of Edmund Colquhoun Pery, 5th Earl of Limerick, and Angela Olivia Trotter. In 1959 she married Lieutenant Colonel Sir Peter Francis Thorne, with whom she had a son and three daughters.

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According to numerous reports Ryle was quick-thinking, impatient with those slower than himself and charismatic (pp 502, 508, 510 of). He was also idealistic (p 519 of), a characteristic he shared with his father (p 499 of,). In an interview (p271 of) in 1982 he said "At times one feels that one should almost have a car sticker saying Stop Science Now because we're getting cleverer and cleverer, but we do not increase the wisdom to go with it." He was also intense and volatile (p 327 of), the latter characteristic being associated with his mother (p 499 of, Folder A.20 of). The historian Owen Chadwick described him as "a rare personality, of exceptional sensitivity of mind, fears and anxieties, care and compassion, humour and anger." (Folder A.28 of) Ryle was sometimes considered difficult to work with – he often worked in an office at the Mullard Radio Astronomy Observatory to avoid disturbances from other members of the Cavendish Laboratory and to avoid getting into heated arguments, as Ryle had a hot temper. Ryle worried that Cambridge would lose its standing in the radio astronomy community as other radio astronomy groups had much better funding, so he encouraged a certain amount of secrecy about his aperture synthesis methods in order to keep an advantage for the Cambridge group. Ryle had heated arguments with Fred Hoyle of the Institute of Astronomy about Hoyle's steady state universe, which restricted collaboration between the Cavendish Radio Astronomy Group and the Institute of Astronomy during the 1960s.

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In August 1939 Price married Nest Davies, (whose father had been a science teacher). They had a son and daughter. Price died on 10 March 1993, aged 83.

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The discovery of buckminsterfullerene caused Kroto to postpone his dream of setting up an art and graphic design studio – he had been doing graphics semi-professionally for years. However, Krotos graphic design work resulted in numerous posters, letterheads, logos, book/journal covers, medal design, etc. He produced artwork after receiving graphic awards in the Sunday Times Book Jacket Design competition (1964) and the Moet Hennesy/Louis Vuitton Science pour lArt Prize (1994). Other notable graphical works include the design of the Nobel UK Stamp for Chemistry (2001) and features at the Royal Academy (London) Summer Exhibition (2004).

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Karl James Jalkanen, FRSC, (born 1958 in Chassell, Michigan), is a research scientist in molecular biophysics. He is currently a research scientist at the Gilead Sciences new La Verne, California manufacturing facility in the Department of Technical Services.

Computational Chemists

In 1994 he received the Lucia R. Briggs distinguished Alumni Award from Lawrence University and in 2000 he was named Entrepreneur of the Year for Emerging Companies by the Silicon Valley Business Journal. He has been elected to the status of Fellow in two international scientific societies, the American Association for the Advancement of Science and The Optical Society of America (OSA), and served as the president of OSA in 2009. In 2017 Baer was elected a Corresponding Fellow of the Royal Society of Edinburgh (CorrFRSE). He is a visiting professor at the University of Strathclyde in Glasgow, Scotland. Baer received an honorary doctorate from Heriot-Watt University in 2012 In 2012, he was also awarded the Robert E. Hopkins Leadership Award by the Optical Society (OSA).

Spectroscopists

Raman, in his broadening venture on optics, started to investigate scattering of light starting in 1919. His first phenomenal discovery of the physics of light was the blue colour of seawater. During a voyage home from England on board the S.S. Narkunda in September 1921, he contemplated the blue color of the Mediterranean Sea. Using simple optical equipment, a pocket-sized spectroscope and a Nicol prism in hand, he studied the seawater. Of several hypotheses on the colour of the sea propounded at the time, the best explanation had been that of Lord Rayleigh's in 1910, according to which, "The much admired dark blue of the deep sea has nothing to do with the color of water, but is simply the blue of the sky seen by reflection". Rayleigh had correctly described the nature of the blue sky by a phenomenon now known as Rayleigh scattering, the scattering of light and refraction by particles in the atmosphere. His explanation of the blue colour of water was instinctively accepted as correct. Raman could view the water using a Nicol prism to avoid the influence of sunlight reflected by the surface. He described how the sea appears even more blue than usual, contradicting Rayleigh. As soon as the S.S. Narkunda docked in Bombay Harbour (now Mumbai Harbour), Raman finished an article "The colour of the sea" that was published in the November 1921 issue of Nature. He noted that Rayleigh's explanation is "questionable by a simple mode of observation" (using Nicol prism). As he thought: When he reached Calcutta, he asked his student K. R. Ramanathan, who was from the University of Rangoon, to conduct further research at IACS. By early 1922, Raman came to a conclusion, as he reported in the Proceedings of the Royal Society of London:True to his words, Ramanathan published an elaborate experimental finding in 1923. His subsequent study of the Bay of Bengal in 1924 provided the full evidence. It is now known that the intrinsic color of water is mainly attributed to the selective absorption of longer wavelengths of light in the red and orange regions of the spectrum, owing to overtones of the infrared absorbing O-H (oxygen and hydrogen combined) stretching modes of water molecules.

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Minot State University named Baldridge to their Academic Hall of Fame in 2013. Baldridge is a Fellow of the American Physical Society and Fellow of the American Association for the Advancement of Science. She was given a 2019 Distinguished Women in Chemistry or Chemical Engineering Award by the International Union of Pure and Applied Chemistry (IUPAC), the only winner from Asia. The award was won for her work in developing and applying quantum chemistry programs in molecular science, for pioneering women-in-science symposia, and for championing for chemical safety in China.

Computational Chemists

Herbert Leopold Strauss (March 26, 1936–December 2, 2014) was an American chemist who specialized in spectroscopy. His family fled Nazi Germany and eventually immigrated to New York, where he graduated from Columbia University. He spent the entirety of his career at the University of California, Berkeley.

Spectroscopists

Jane Blankenship won high science honors while at Oak Ridge High School before graduating in June 1958 from the University of Tennessee, Knoxville with a B.S. in chemistry. She worked summers at Oak Ridge National Laboratory, where her father Dr. Forest F. Blankenship was a physical chemist, and then married Carl H. Gibson, a chemical engineer, and became employed as a spectroscopist for Lockheed Aircraft in Palo Alto, California.

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In 2001, Radom was awarded the Centenary Medal "for service to Australian society and science in computational quantum chemistry". In 2019, Radom was appointed a Companion of the Order of Australia "for eminent service to science, particularly to computational chemistry, as an academic, author and mentor, and to international scientific bodies".

Computational Chemists

He was appointed to an advisory committee for the appointment of Justice of the Peace by the Chancellor of the Duchy of Lancaster, a service which at the time came under the auspices of the Department for Constitutional Affairs. His work has tended to remain focused around the public understanding of science and education more broadly defined. He was appointed by the Department for Culture, Media and Sport as a Trustee for the Museum of Science and Industry in Manchester, and since 2018 has been its Chair as it transitioned to the Science and Industry Museum. In 2015 was appointed by the Prime Minister to the Board of the Science Museum Group, where he later became Vice-Chair. He has been a Trustee of both public and independent secondary schools and created South Bank Academies Trust in South London leading it first as Chair then as a Director. In 2009 he was appointed as an Ambassador to the Government Equalities Office to support work focused on increasing diversity in public life.

Computational Chemists

Cardona was born in Barcelona, Spain in 1934. After obtaining a Masters in physics in 1955 from University of Barcelona Cardona was awarded a fellowship to work as a graduate student at Harvard University starting in 1956. At Harvard he began investigations of the dielectric properties of semiconductors, in particular germanium and silicon. With this work as a thesis he received a PhD in Applied Physics at Harvard. From 1959 till 1961 he continued similar work on III-V semiconductors at the RCA Laboratories in Zurich, Switzerland. In 1961 he moved to the RCA Labs in Princeton, NJ, where he continued work on the optical properties of semiconductors and started investigations of the microwave properties of superconductors. In 1964 he became a member of the Physics Faculty of Brown University (Providence, RI). In June–September 1965 he taught at the University of Buenos Aires under the auspices of the Ford Foundation. In 1971 he moved to Stuttgart, Germany as a founding director of the then-recently created Max Planck Institute for Solid State Research. Concomitantly he became scientific Member of the Max Planck Society, where he became emeritus in 2000. From 1992 to 2004, Cardona served as chief editor of Solid State Communications.

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James D. Otvos is an academician/researcher/entrepreneur in nuclear magnetic resonance spectroscopy who has pioneered and published, since the later 1970s, extensive research on the roles of the various lipoproteins in cardiovascular disease and led the company, LipoScience, which developed the Vantera Analyzer. From 1950 (when the first research was published identifying lipoproteins as the primary driver of the atherosclerosis process) through the 1990s, the basic science work which led to sub-fractionation of lipoprotein particles: chylomicrons (AKA ULDL), VLDL, IDL, LDL & HDL had long remained too expensive for routine use in clinical medicine. This issue was (and is) complicated by the multiple sub-distinctions within these groupings. While this work was a giant breakthrough in understanding how fat molecules (needed and manipulated by all cells in the body) are carried within the water-based blood and intracellular transport systems, work which led to a Nobel prize in Medicine in 1985 for identification of the LDL receptor protein via which cells ingest (termed endocytosis) LDL particles, cost (about $5,000 USD per blood sample in the 1970s for the ultracentrifugation and gradient-gel electrophoresis methods which had been developed and utilized in earlier research) remained a major barrier to clinical use of this valuable information. In the early 1990s, given increasing evidence and understanding of the role which the many different lipoproteins (not cholesterol per-se) played in the usual progression of atherosclerotic disease, Otvos began novel research work in using NMR spectroscopy to quantify the lipoproteins in first primate and then human plasma. This in turn led to giant decreases in cost while improving accuracy. His work has led to several rewards for both accuracy and, even more importantly, for great reductions in the cost to patients of having quantitative lipoprotein fractionation; it is no longer just an expensive research tool but has become low enough in cost for most physicians and patients to use the methodology to greatly improve treatment strategies and greatly reducing cardiovascular event rates without resorting to only arterial bypass surgery or angioplasty/stents to treat the symptoms of advanced disease, often after the individual has become permanently disabled.

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Artem R. Oganov (born 3 March 1975) is a Russian theoretical crystallographer, mineralogist, chemist, physicist, and materials scientist. He is known mostly for his works on computational materials discovery and crystal structure prediction, studies of matter at extreme conditions, including matter of planetary interiors.

Computational Chemists

Samira Siahrostami () is an Iranian computational chemist who is an associate professor at the University of Calgary. She designs new materials for catalysis, and develops computer simulations to understand electrochemical reactions. She was awarded the 2023 Canadian Society for Chemistry Tom Zeigler Award.

Computational Chemists

Levinthal graduated with a Ph.D. in physics from University of California, Berkeley and taught physics at the University of Michigan for seven years before moving to the Massachusetts Institute of Technology (MIT) in 1957. In 1968 he joined Columbia University as the Chairman and from 1969 Professor of the newly established Department of Biological Sciences, where he remained until his death from lung cancer in 1990.

Computational Chemists

Czerny continued the research of the infrared spectral range from (under Rubens) to 300 microns wavelength up to about 1400 microns by developing new measuring methods and apparatuses begun by his teacher Rubens. During his time in Berlin, he was also known for his work with A. F. Turner and the doctoral student V. Plettig on astigmatism in mirror spectrometers. He dealt with thermal limits of measurement (which was by no means common knowledge in the 1920s), techniques of infrared photography (evaporography) and, in World War II, sensitivity of the eye to high-intensity infrared (important in why Allied bomber crews apparently used the infrared - could detect anti-aircraft headlights). The insensitivity to infrared is an adaptation of the visual system to the thermal radiation of one's own blood, as Czerny showed in 1949. In 1972 he published a paper on changes in the optics and vision of the eye after cataract surgery (e.g. greater sensitivity in the ultraviolet). After World War II he published on lightweight bolometers, the beginnings of the later alternating light process. He also dealt with application problems in the glass industry (heat conduction by radiation).

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*[http://www.worldscientific.com/worldscibooks/10.1142/5250 Voyage Through Time: Walks of Life to the Nobel Prize], Ahmed H Zewail, World Scientific, 2002 *Age of Science (2005, autobiography in Arabic)

Spectroscopists

Martin Paul Gouterman (December 26, 1931 – February 22, 2020) was an American chemist who was a professor of chemistry at the University of Washington. He is remembered for his seminal work on the optical spectra porphyrins, for which he developed a simple model generally referred to as Gouterman's four-orbital model.

Computational Chemists

She received her Bachelor of Science and PhD from the Massachusetts Institute of Technology. She also has a Master of Science from the University of California, Berkeley. Advised by Bernhardt J. Wuensch, her PhD thesis is entitled "Synthesis, crystal structure and ionic conductivity of some alkali rare earth silicates." Haile spent three years as an assistant professor at the University of Washington, Seattle. She joined the Caltech faculty in 1996, where she worked for 18 years before moving to Northwestern University in 2015. At Northwestern, Haile is the Walter P. Murphy Professor of Materials Science and Engineering and a Professor of Applied Physics.

Computational Chemists

Fraunhofer produced various optical instruments for his firm. This included the Fraunhofer Dorpat Refractor used by Struve (delivered 1824 to Dorpat Observatory), and the Bessel Heliometer (delivered posthumously), which were both used to collect data for stellar parallax. The firms successor, Merz und Mahler, made a telescope for the New Berlin Observatory, which confirmed the existence of the major planet Neptune. Possibly the last telescope objective made by Fraunhofer was supplied for a transit telescope at the City Observatory, Edinburgh, the telescope itself being completed by Repsold of Hamburg after Fraunhofers death.

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* Theory and Applications of Computational Chemistry-The First 40 Years,(Elsevier) 2005 (PP. 1–1308), C.E.Dykstra, G.Frenking, Kwang S. Kim and G.E. Scuseria (Editors)

Computational Chemists

Weininger studied at University of Rochester, first at the Eastman School of Music, then switched to chemistry. After graduation, he worked for General Electric in Canada, where he worked on water management. He then attended University of Wisconsin–Madison, where he graduated with a PhD in environmental engineering in 1978. His PhD project involves the study of Polychlorinated biphenyls in Lake Michigan at the University of Wisconsin–Madison. He developed a computational model using data from the United States Environmental Protection Agency (EPA) using computer graphics algorithms, by then still a nascent field. Upon graduation, he was hired by the EPA directly in its National Water Quality Laboratory in Duluth, Minnesota to develop similar models for other chemicals. During this period, Weininger started working with chemical databases which include structure-activity relationships. Weininger realized the difficulty to balance the IUPAC nomenclature for chemicals, used by human, and the Wiswesser line notation which was more efficient for computer processing. Weininger developed Simplified molecular-input line-entry system, or SMILES, such that it's easy for both humans and computers to understand. Weininger moved to Pomona College in Claremont, California, working with Corwin Hansch and Albert Leo to work on the prediction of octanol-water partition coefficient (LogP) for molecules, which resulted in the software, cLogP, in 1983. The first publication on SMILES came out in 1988, while Weininger was affiliated with Pomona College. In 1987, Weininger founded Daylight Chemical Information Systems, Inc. along with his brother Arthur Weininger and the business associate Yosi Taitz.

Computational Chemists

Device development plays an increasingly important role in her research. Micropower generators, based on solid oxide fuel cells are particularly attractive for portable power and were the subject of a DARPA project. Similarly, microactuators and micropumps based on ferroelectric thin films hold promise for advancing Microelectromechanical systems technology and development efforts are sponsored by an ARO MURI program. Both programs are highly interdisciplinary.

Computational Chemists

Karl Manne Georg Siegbahn FRS(For) HFRSE (3 December 1886 – 26 September 1978) was a Swedish physicist who was awarded the Nobel Prize in Physics in 1924 "for his discoveries and research in the field of X-ray spectroscopy".

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He entered politics in 1951 and became a member of parliament (the Soviet of the Union of the Supreme Soviet) in 1974. Following U.S. President Ronald Reagan's speech on SDI in 1983, Basov signed a letter along with other Soviet scientists condemning the initiative, which was published in the New York Times. In 1985 he declared the Soviet Union was capable of matching SDI proposals made by the U.S.

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Raman had a great fallout with the authorities at the Indian Institute of Science (IISc). He was accused of biased development in physics, while ignoring other fields. He lacked diplomatic personality on other colleagues, which S. Ramaseshan, his nephew and later Director of IISc, reminisced, saying, "Raman went in there like a bull in a china shop." He wanted research in physics at the level of those of western institutes, but at the expense of other fields of science. Max Born observed, "Raman found a sleepy place where very little work was being done by a number of extremely well paid people." At the Council meeting, Kenneth Aston, professor in the Electrical Technology Department, harshly criticised Raman and Raman's recruitment of Born. Raman had every intention of giving full position of professor to Born. Aston even made personal attack on Born by referring to him as someone "who was rejected by his own country, a renegade and therefore a second-rate scientist unfit to be part of the faculty, much less to be the head of the department of physics." The Council of IISc constituted a review committee to oversee Raman's conduct in January 1936. The committee, chaired by James Irvine, Principal and Vice-Chancellor of the University of St Andrews, reported in March that Raman had misused the funds and entirely shifted the "centre of gravity" towards research in physics, and also that the proposal of Born as Professor of Mathematical Physics (which was already approved by the Council in November 1935) was not financially feasible. The Council offered Raman two choices, either to resign from the institute with effect from 1 April or resign as the Director and continue as Professor of physics; if he did not make the choice, he was to be fired. Raman was inclined to take up the second choice.

Spectroscopists

Williams was the winner of the Jim Gray e-Science award in 2012 and the North Carolina American Chemical Society Distinguished Speaker of the Year Award in 2016.

Computational Chemists

Jorgensens research interests are broad and include the calculation of free energy of reactions using quantum mechanics, molecular mechanics, and Metropolis Monte Carlo methods, with application to the calculation of protein-ligand binding affinities, which have pharmaceutical applications. Most generally, the research goals include the development of theoretical and computational methods in an attempt to gain a deeper understanding of the structure and reactivity for organic and biomolecular systems. Another relevant research topic of his is in the development of improved NNRTIs, which are used for the treatment of HIV.

Computational Chemists

As a researcher, Wilsons work spans physical, theoretical, and computational chemistry. She is engaged in areas including quantum mechanical and quantum dynamical method development, thermochemical and spectroscopic studies of small molecules, protein modeling and drug design, catalysis design, environmental challenges (i.e., CO, PFAS), heavy element and transition metal chemistry, and mechanical properties of materials. Some of her computational chemistry methodologies, including ab initio' correlation consistent basis sets, correlation consistent composite approach (ccCA), complete basis set (CBS) procedures, and multireference wavefunction diagnostics for transition metals are utilized worldwide. Her recent work on PFAS has provided insight upon the impact of these species on human health and potential mitigation strategies in the environment, including soils. For drug design, she has been engaged in the development of strategies for a variety of anti-inflammatory diseases, end-stage kidney function, and tuberculosis. She was named one of the top five most influential women chemists and top 40 most influential women in STEM in the world during 2010-2020.

Computational Chemists

His work on the Morse/Long-range potential with his former student Nike Dattani of Oxford University was referred to as a "landmark in diatomic spectral analysis". In the landmark work, the C value for atomic lithium was determined to a higher-precision than any atom's previously measured oscillator strength, by an order of magnitude. This lithium oscillator strength is related to the radiative lifetime of atomic lithium and is used as a benchmark for atomic clocks and measurements of fundamental constants.

Computational Chemists

* 1958: Third place in the Westinghouse Science Talent Search (currently called the International Science and Engineering Fair), a prestigious nationwide science fair * 1985: MacArthur Fellowship, also called the "Genius Grant" awarded to individuals who have "shown extraordinary originality and dedication in their creative pursuits and marked capacity for self-direction" * 1991: Election to National Academy of Science, an honor that recognizes exceptional previous and continual original research * 2006: Election to the National Academy of Medicine in Washington, D.C., a nonprofit institution that strives to offer objective science, technology, and health advice * 2012: American Crystallographic Association fellow in 2012 for fulfilling the following criteria: "a Member whose efforts on behalf of the advancement of crystallography or its applications that are scientifically or socially distinguished" * 2012 - 2013: President of the Biophysical society * 2019: Alexander Hollaender Award in Biophysics, an award of distinguished biophysics contributions

Computational Chemists

Schulten attended the University of Southern California, receiving a B.S. in chemistry in 1969. She then went to Harvard University, from which she was received an M.S. in chemistry in 1972, and a Ph.D. in applied mathematics in 1975. Her advisors were Donald G. M. Anderson and Roy Gerald Gordon. She worked as a research fellow at the Max Planck Institute for Biophysical Chemistry in Göttingen, Germany, from 1975 to 1980, and at the department of theoretical physics at the Technical University of Munich from 1980 to 1985.

Computational Chemists

As an undergraduate at Cambridge University Lettsom befriended the author William Makepeace Thackeray and was the (or an) editor of The Snob in which some of Thackerays earliest work appeared; Lettsom has been identified as the character Tapeworm in Thackerays novel Vanity Fair, a diplomat who fancies himself as a ladies man. Lettsom was well acquainted with the cartoonist George Cruikshank, illustrator of the early works of Charles Dickens. Lettsom was a contributor to various literary periodicals under the pseudonym Dr. Bulgardo'.

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Hewish argued that religion and science are complementary. In the foreword to Questions of Truth, Hewish writes, "The ghostly presence of virtual particles defies rational common sense and is non-intuitive for those unacquainted with physics. Religious belief in God, and Christian belief ... may seem strange to common-sense thinking. But when the most elementary physical things behave in this way, we should be prepared to accept that the deepest aspects of our existence go beyond our common-sense understanding."

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