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Find link is a tool written by Edward Betts.Longer titles found: Quantum chemistry composite methods (view), List of quantum chemistry and solid-state physics software (view), ORCA (quantum chemistry program) (view), Ab initio quantum chemistry methods (view), Massively parallel quantum chemistry (view), Semi-empirical quantum chemistry method (view), Relativistic quantum chemistry (view), International Journal of Quantum Chemistry (view), Direct quantum chemistry (view), International Congress of Quantum Chemistry (view), Quantum Chemistry Program Exchange (view)
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Harrison and Ian Foster. The GA library is incorporated into many quantum chemistry packages, including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLEPM3 (chemistry) (468 words) [view diff] no match in snippet view article
PM3, or Parametric Method 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It isMNDO (410 words) [view diff] no match in snippet view article find links to article
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computationalUniversity of Georgia (23,288 words) [view diff] case mismatch in snippet view article find links to article
Station for deployment in late 2018. The Center for Computational Quantum Chemistry (CCQC) is a research center in the department of chemistry, foundedList of adiabatic concepts (114 words) [view diff] no match in snippet view article find links to article
This article includes a list of related items that share the same name (or similar names). Look up list of adiabatic concepts in Wiktionary, the free dictionaryDebashis Mukherjee (1,545 words) [view diff] case mismatch in snippet view article find links to article
this is widely recognized as one of the most promising methods in Quantum Chemistry. Mukherjee has developed one of the most versatile many-body methodsCharm++ (915 words) [view diff] exact match in snippet view article find links to article
implemented using Charm++ include NAMD (molecular dynamics) and OpenAtom (quantum chemistry), ChaNGa and SpECTRE (astronomy), EpiSimdemics (epidemiology), Cello/Enzo-EAtomic units (2,287 words) [view diff] exact match in snippet view article find links to article
^{2}} and called it a Hartree. These terms came to be used widely in quantum chemistry.: 349 In 1973 McWeeny extended the system of Shull and Hall by addingDefining equation (physical chemistry) (1,504 words) [view diff] case mismatch in snippet view article
ISBN 0-19-855493-1 Molecular Quantum Mechanics Parts I and II: An Introduction to QUANTUM CHEMISTRY (Volume 1), P.W. Atkins, Oxford University Press, 1977, ISBN 0-19-855129-0HHL algorithm (4,842 words) [view diff] exact match in snippet view article find links to article
solution. In 2023, Baskaran et al. proposed the use of HHL algorithm to quantum chemistry calculations, via the linearized coupled cluster method (LCC). TheClemens C. J. Roothaan (757 words) [view diff] case mismatch in snippet view article find links to article
a physicist: Memories and perspectives". International Journal of Quantum Chemistry. 48 (S27): 1–11. doi:10.1002/qua.560480804. Restricted open-shellCOSMO solvation model (922 words) [view diff] exact match in snippet view article find links to article
distribution of the electric charge in the molecule is known, e.g. from quantum chemistry, then it is possible to calculate the charge q∗{\displaystyle q^{*}}Winmostar (91 words) [view diff] exact match in snippet view article find links to article
molecular modelling and visualisation software program that computes quantum chemistry, molecular dynamics, and solid physics. 2001 Winmostar V0.40 WindowsJean-Claude Lorquet (162 words) [view diff] exact match in snippet view article find links to article
Some of his students are also well known for their contribution to quantum chemistry and reactivity: Michèle Desouter-Lecomte, Bernard Ley, Françoise RemacleJaroslav Koutecký (213 words) [view diff] exact match in snippet view article find links to article
University of Berlin, where he founded a research group focused on quantum chemistry and the chemistry of surfaces. After the Velvet Revolution in 1989Nuclear magnetic resonance crystallography (1,471 words) [view diff] exact match in snippet view article find links to article
NMR spectroscopy would be used primarily, possibly supplemented by quantum chemistry calculations (e.g. density functional theory), powder diffractionList of important publications in chemistry (3,288 words) [view diff] no match in snippet view article find links to article
This is a list of important publications in chemistry, organized by field. Some factors that correlate with publication notability include: Topic creatorBond order (1,239 words) [view diff] exact match in snippet view article find links to article
for a long time. A comprehensive method to compute bond orders from quantum chemistry calculations was published in 2017. The bond order concept is usedCASINO (124 words) [view diff] exact match in snippet view article find links to article
are R. J. Needs, M. D. Towler, N. D. Drummond and P. Lopez Rios. Quantum chemistry computer programs R. J. Needs, M. D. Towler, N. D. Drummond and PMagnetization reversal by circularly polarized light (707 words) [view diff] exact match in snippet view article find links to article
magnetic state was considered impossible. In quantum field theory and quantum chemistry the effect where the angular momentum associated to the circular motionPoul Jørgensen (chemist) (1,089 words) [view diff] case mismatch in snippet view article
ISBN 9027721769. Jørgensen, Poul; Oddershede, Jens (1982). Problems in Quantum Chemistry. Massachusetts, USA: Addison Wesley. ISBN 0201054868. Jørgensen, Poul;Todd Martínez (581 words) [view diff] exact match in snippet view article find links to article
especially graphical processing units (GPUs), can be used to accelerate quantum chemistry simulations. Martínez's research has been supported by an NSF CareerEmmanuel David Tannenbaum (479 words) [view diff] exact match in snippet view article find links to article
systems biology, and quantum physics. Tannenbaum's initial work was in quantum chemistry as part of his Harvard University doctoral thesis where he developedLondon dispersion force (1,575 words) [view diff] case mismatch in snippet view article find links to article
S2CID 123122363. English translations in H. Hettema, ed. (2000), Quantum Chemistry, Classic Scientific Papers, Singapore: World Scientific, ISBN 981-02-2771-XShelter Island Conference on Quantum Mechanics in Valence Theory, 1951 (248 words) [view diff] exact match in snippet view article find links to article
conference. In 1996, Parr wrote "The fall of 1951 was an exciting time for quantum chemistry ... the Shelter Island Conference on Quantum-Mechanical Methods inIan Grant (physicist) (1,166 words) [view diff] exact match in snippet view article
relativistic quantum chemistry: Four-components good, two-components bad!". In Löwdin, Per-Olov (ed.). Ab initio relativistic quantum chemistry: four-componentsDeborah S. Jin (2,035 words) [view diff] exact match in snippet view article find links to article
University of Colorado. She was considered a pioneer in polar molecular quantum chemistry. From 1995 to 1997 she worked with Eric Cornell and Carl Wieman atDeborah S. Jin (2,035 words) [view diff] exact match in snippet view article find links to article
University of Colorado. She was considered a pioneer in polar molecular quantum chemistry. From 1995 to 1997 she worked with Eric Cornell and Carl Wieman atSPECfp (759 words) [view diff] case mismatch in snippet view article find links to article
Simulates 3D transonic transient laminar viscous flow. 416.gamess Fortran Quantum Chemistry Self-consistent field computations are performed using RestrictedMechanosynthesis (2,115 words) [view diff] exact match in snippet view article find links to article
like). All required reactions are analyzed using standard ab initio quantum chemistry methods. Further research to consider alternate tips will requireJanne Wallenius (250 words) [view diff] case mismatch in snippet view article find links to article
Technology in Göteborg from 1987 to 1992. He got his PhD degree in Quantum Chemistry from Uppsala University in 1996. In 2008 he was promoted to full professorGeerd Diercksen (1,825 words) [view diff] case mismatch in snippet view article find links to article
tri-annual Series of European Seminars on Computational Methods in Quantum Chemistry. From 1985 to 2000 Diercksen served as editor of Computer PhysicsKate Kirby (1,166 words) [view diff] exact match in snippet view article find links to article
Society (APS) in 1989 for her "innovative application of methods of quantum chemistry to the quantitative elucidation of a diverse range of molecular phenomenaTrepipam (120 words) [view diff] exact match in snippet view article find links to article
(December 2020). "New information of dopaminergic agents based on quantum chemistry calculations". Sci Rep. 10 (1): 21581. Bibcode:2020NatSR..1021581GNon-covalent interactions index (572 words) [view diff] exact match in snippet view article find links to article
of small reduced density gradient at low electronic densities. In quantum chemistry, the non-covalent interactions index is used to visualize non-covalentMichelle Coote (1,195 words) [view diff] exact match in snippet view article find links to article
fields of polymer chemistry, radical chemistry and computational quantum chemistry. She is an Australian Research Council (ARC) Future Fellow, FellowScience Publishing Group (2,102 words) [view diff] case mismatch in snippet view article find links to article
American Journal of Psychiatry and Neuroscience American Journal of Quantum Chemistry and Molecular Spectroscopy American Journal of Remote Sensing AmericanSaint Petersburg State University Institute of Chemistry (496 words) [view diff] exact match in snippet view article find links to article
theory of solutions (1950), chemistry of natural compounds (1963), quantum chemistry (1967), solid state chemistry (1978). Historically, some of the firstScience Publishing Group (2,102 words) [view diff] case mismatch in snippet view article find links to article
American Journal of Psychiatry and Neuroscience American Journal of Quantum Chemistry and Molecular Spectroscopy American Journal of Remote Sensing AmericanMolecular orbital diagram (4,966 words) [view diff] exact match in snippet view article find links to article
understanding for the energy level refinement can be acquired by delving into quantum chemistry; the Schrödinger equation can be applied to predict movement and describeWalter Kauzmann (1,110 words) [view diff] case mismatch in snippet view article find links to article
prediction. Kauzmann became an emeritus professor in 1982. His first book, Quantum Chemistry, was published in 1957, followed by The Kinetic Theory of Gases (1966)Spherical harmonics (11,298 words) [view diff] exact match in snippet view article find links to article
is why the real forms are extensively used in basis functions for quantum chemistry, as the programs don't then need to use complex algebra. Here, itSelene (supercomputer) (623 words) [view diff] exact match in snippet view article
used to tackle problems around the concepts of protein docking and quantum chemistry, which are vital to developing an understanding of the coronavirusFlavin group (566 words) [view diff] exact match in snippet view article find links to article
phototropin studied with ultrafast mid-infrared spectroscopy and quantum chemistry". Biophysical Journal. 97 (1): 227–37. Bibcode:2009BpJ....97..227APPP (659 words) [view diff] exact match in snippet view article find links to article
pustular dermatosis Pariser–Parr–Pople method, an approximation in quantum chemistry Pentose phosphate pathway, a chemical process that generates five-carbonWalter Kohn (1,924 words) [view diff] exact match in snippet view article find links to article
"Walter Kohn (1923–2016) Condensed-matter physicist who revolutionized quantum chemistry". Nature. 534 (7605): 38. Bibcode:2016Natur.534...38S. doi:10.1038/534038aCASTEP (633 words) [view diff] exact match in snippet view article find links to article
approach as damped MD, but based on slightly different methodology. Quantum chemistry computer programs TCM's web site, history section Evolution of CASTEPMaple (software) (2,564 words) [view diff] case mismatch in snippet view article
interactive components. MapleSim, an engineering simulation tool. Maple Quantum Chemistry Package from RDMChem computes and visualizes the electronic energiesHertha Sponer (820 words) [view diff] exact match in snippet view article find links to article
December 2002). "Hertha Sponer". Early ideas in the history of quantum chemistry. quantum-chemistry-history.com. Retrieved 9 November 2012. Marilyn Bailey Ogilvie;Herbert Fröhlich (1,213 words) [view diff] case mismatch in snippet view article find links to article
Energy Storage in Biological Systems" (PDF). International Journal of Quantum Chemistry. 2 (5): 641–649. Bibcode:1968IJQC....2..641F. doi:10.1002/qua.560020505Yukihiro Ozaki (1,002 words) [view diff] exact match in snippet view article find links to article
and the application. Recently, he is very active in application of quantum chemistry to molecular spectroscopy, developing a strong bridge between themStatic forces and virtual-particle exchange (8,439 words) [view diff] exact match in snippet view article find links to article
of atomic structure in atomic physics or of molecular structure in quantum chemistry could not easily be repeated, if at all, using the "force-mediatingCyclopentyne (256 words) [view diff] case mismatch in snippet view article find links to article
cyclopentyne derivatives with HCu and FCu. The importance of cyclization effects". International Journal of Quantum Chemistry. doi:10.1002/qua.25489.CP (847 words) [view diff] exact match in snippet view article find links to article
Counterpoise method, a way to correct for basis set superposition error in quantum chemistry Cross-polarization Cyclopentadienyl ligand (Cp), read as "C P", theVariational principle (494 words) [view diff] case mismatch in snippet view article find links to article
1090/S0273-0979-1979-14595-6. MR 0526967. S T Epstein 1974 "The Variation Method in Quantum Chemistry". (New York: Academic) C Lanczos, The Variational Principles of MechanicsComstock Prize in Physics (68 words) [view diff] exact match in snippet view article find links to article
fermionic atomic gases, and for pioneering work in polar molecular quantum chemistry. 2019 Michal Lipson For her pioneering contributions to silicon photonicsYoung tableau (2,863 words) [view diff] exact match in snippet view article find links to article
Young tableaux are involved in the use of the symmetric group in quantum chemistry studies of atoms, molecules and solids. Young diagrams also parametrizeEwine van Dishoeck (1,459 words) [view diff] exact match in snippet view article find links to article
interests began shifting toward chemical physics soon after, with quantum chemistry being one of the main focal points of her senior project researchNBO (73 words) [view diff] exact match in snippet view article find links to article
Bank of Oman National Bank Open Natural bond orbital, a model within quantum chemistry Network of Buddhist Organisations Network byte order Niobium monoxideGuga (150 words) [view diff] exact match in snippet view article find links to article
Portuguese footballer Graphical unitary group approach (GUGA), in quantum chemistry This disambiguation page lists articles associated with the titleOutline of software (2,393 words) [view diff] exact match in snippet view article find links to article
Mathematical software Medical software Molecular modeling software Quantum chemistry and solid state physics software Simulation software SpreadsheetsCrystal (disambiguation) (536 words) [view diff] exact match in snippet view article
(programming language), a Ruby-inspired programming language CRYSTAL, a quantum chemistry calculation software Digital Research's Graphics Environment ManagerExplosively pumped flux compression generator (2,232 words) [view diff] exact match in snippet view article find links to article
(1997). "Experimental quantum chemistry at ultrahigh magnetic fields: Some opportunities". International Journal of Quantum Chemistry. 64 (5): 619–628. doi:10GAMESS (129 words) [view diff] case mismatch in snippet view article find links to article
General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the threeSpecific surface area (720 words) [view diff] exact match in snippet view article find links to article
more complicated models based on thermodynamic approaches, or even quantum chemistry, may be applied to improve the consistency of the results, but atList of scientific equations named after people (438 words) [view diff] exact match in snippet view article find links to article
Hartree equation Atomic physics Douglas Hartree Hartree–Fock equation Quantum chemistry Douglas Hartree and Vladimir Fock Hasegawa–Mima equation Plasma physicsDebra Bernhardt (595 words) [view diff] exact match in snippet view article find links to article
received her PhD from the University of Newcastle for her work on quantum chemistry. In 2012, Bernhardt joined the University of Queensland as a professorQuadruple bond (788 words) [view diff] exact match in snippet view article find links to article
Bibcode:2012NatCh...4..195S. doi:10.1038/nchem.1263. Grunenberg, Jörg (2012). "Quantum chemistry: Quadruply bonded carbon". Nature Chemistry. 4 (3): 154–155. Bibcode:2012NatChXenon dioxide (343 words) [view diff] exact match in snippet view article find links to article
the existence of an XeO2 molecule was predicted by an ab initio quantum chemistry method several years earlier by Pyykkö and Tamm, but these authorsFulvenes (371 words) [view diff] case mismatch in snippet view article find links to article
Effects on Molecular Electronic Spectra", The Jerusalem Symposia on Quantum Chemistry and Biochemistry, 8: 573–583, doi:10.1007/978-94-010-1837-1_36 NeuenschwanderPentazole (973 words) [view diff] case mismatch in snippet view article find links to article
Derived From Aryl Diazonium and Azide Ions". International Journal of Quantum Chemistry. 109 (15): 3613–3618. Bibcode:2009IJQC..109.3613B. doi:10.1002/quaOrthogonalization (415 words) [view diff] exact match in snippet view article find links to article
Per-Olov (1970). "On the nonorthogonality problem". Advances in quantum chemistry. Vol. 5. Elsevier. pp. 185–199. doi:10.1016/S0065-3276(08)60339-1List of effects (3,442 words) [view diff] exact match in snippet view article find links to article
bonding) Inert-pair effect (atomic physics) (inorganic chemistry) (quantum chemistry) inertial supercharging effect (automobile) (engine technology) Inner-platformAxel D. Becke (515 words) [view diff] exact match in snippet view article find links to article
John Perdew, demonstrated that DFT could be an effective tool in quantum chemistry as well, where it is used to describe the structure and energeticsAndrew Streitwieser (415 words) [view diff] case mismatch in snippet view article find links to article
Aug. 11, 2018. "Early Ideas in the History of Quantum Chemistry: Andrew Streitwieser". quantum-chemistry-history.com. Streitwieser, A.; Jagow, R. H.; FaheyDiatomic carbon (1,124 words) [view diff] exact match in snippet view article find links to article
doi:10.1038/nchem.1263. PMID 22354433. Grunenberg, Jörg (2012). "Quantum chemistry: Quadruply bonded carbon". Nature Chemistry. 4 (3): 154–155. Bibcode:2012NatChInteraction energy (362 words) [view diff] case mismatch in snippet view article find links to article
Potential Theoretical and Computational Chemistry, 1999, Ideas of Quantum Chemistry, 2007 and Quantum Magnetic Resonance Imaging Diagnostics of HumanWilliam Lipscomb (5,912 words) [view diff] case mismatch in snippet view article find links to article
Symposium on Quantum Chemistry, Solid-State Theory and Molecular Dynamics, International Journal of Quantum Chemistry, Quantum Chemistry Symposium NoHydrogen polyoxide (590 words) [view diff] case mismatch in snippet view article find links to article
stability, and dynamics of hydrogen polyoxides". International Journal of Quantum Chemistry. 111 (7–8): 1543–1554. doi:10.1002/qua.22695. Huang, Peihao; Liu,Mark H. Thiemens (3,451 words) [view diff] exact match in snippet view article find links to article
have crossed a broad range of topics including basic physical and quantum chemistry, Solar System origin, tracking the origin and evolution of life onHydrogen polyoxide (590 words) [view diff] case mismatch in snippet view article find links to article
stability, and dynamics of hydrogen polyoxides". International Journal of Quantum Chemistry. 111 (7–8): 1543–1554. doi:10.1002/qua.22695. Huang, Peihao; Liu,Royal Society of New South Wales (1,452 words) [view diff] exact match in snippet view article find links to article
FNAS FAA FRACI Dist FRSN (1924 - 2019) Computational and theoretical quantum chemistry 2010 Professor Hush was one of Australia's most distinguished andMathieu Lewin (656 words) [view diff] exact match in snippet view article find links to article
an EMS Prize "for his ground breaking work in rigorous aspects of quantum chemistry, mean field approximations to relativistic quantum field theory andPolycarbonyl (894 words) [view diff] case mismatch in snippet view article find links to article
"Crystal orbital study of polycarbonyl". International Journal of Quantum Chemistry. 95 (4–5): 638–642. doi:10.1002/qua.10655. ISSN 0020-7608. RademacherBOSS (molecular mechanics) (193 words) [view diff] exact match in snippet view article
Inc. OPLS force field inventor Geometry optimization Semiempirical quantum chemistry MC simulations for pure liquids, solutions, clusters or gas-phaseJohn D. Roberts (899 words) [view diff] case mismatch in snippet view article find links to article
influential chemists of the last 75 years. "Early Ideas in the History of Quantum Chemistry". U. Anders, Ph.D. Retrieved June 11, 2014. Roberts, John D. (1945)Elliott H. Lieb (3,135 words) [view diff] exact match in snippet view article find links to article
the first rigorous justification of Bogoliubov's pairing theory. In quantum chemistry Lieb is famous for having provided in 1983 the first rigorous formulationKenneth Pitzer (819 words) [view diff] case mismatch in snippet view article find links to article
31, 1952. Pittsburgh: Carnegie Press. Pitzer, Kenneth S. (1953). Quantum Chemistry. New York: Prentice-Hall. Pitzer, Kenneth S. (1995). ThermodynamicsWalter Heitler (2,670 words) [view diff] case mismatch in snippet view article find links to article
version appeared as Elementary Wave Mechanics With Applications to Quantum Chemistry in 1956, as well as in German in 1961. Schrödinger resigned as DirectorSindo (116 words) [view diff] exact match in snippet view article find links to article
gods", a name of Korean folk religion or shamanism SINDO, a method in quantum chemistry Sindo Garay (1867–1968), Cuban trova musician This disambiguationPyramidal inversion (918 words) [view diff] case mismatch in snippet view article find links to article
umbrella inversion of the ammonia molecule". International Journal of Quantum Chemistry. 80 (1): 1–26. doi:10.1002/1097-461X(2000)80:1<1::AID-QUA1>3.0.CO;2-DDirac (disambiguation) (307 words) [view diff] exact match in snippet view article
function Dirac (dress), a Somali dress Dirac (software), a relativistic quantum chemistry program Dirac (video compression format), an open digital video codecOrthoformic acid (196 words) [view diff] case mismatch in snippet view article find links to article
methanetriol decomposition mechanisms". International Journal of Quantum Chemistry, volume 60, pages 649–655. doi:10.1002/(SICI)1097-461X(1996)60:2<649::AID-QUA3>3Mathematical Methods in the Physical Sciences (380 words) [view diff] exact match in snippet view article find links to article
scientists. Mathematical methods in the physical sciences. Mathematics for quantum chemistry (Bak, Thor A.; Lichtenberg, Jonas; Boas, Mary L.; Anderson, Jay Martin)"Leon Phillips (chemist) (254 words) [view diff] exact match in snippet view article
and biology. New York: Wiley. Phillips, Leon Francis (1965). Basic quantum chemistry. New York: Wiley. McEwan, Murray J.; Phillips, Leon Francis (1975)Orthocarbonic acid (795 words) [view diff] case mismatch in snippet view article find links to article
Methanetetraol Dehydration to Carbonic Acid". International Journal of Quantum Chemistry. 62 (3): 315–322. doi:10.1002/(SICI)1097-461X(1997)62:3<315::AID-QUA10>3VASP (disambiguation) (71 words) [view diff] exact match in snippet view article
Viação Aérea São Paulo airline Vienna Ab-initio Simulation Package, a quantum chemistry simulation package This disambiguation page lists articles associated1998 in England (860 words) [view diff] exact match in snippet view article find links to article
Prize in Chemistry "for his development of computational methods in quantum chemistry". 24 December – Silverdale colliery near Newcastle-Under-Lyme, StaffordshireMRCI (55 words) [view diff] exact match in snippet view article find links to article
DoubleSpace/DriveSpace Multireference configuration interaction, a method in quantum chemistry This disambiguation page lists articles associated with the titleParity (physics) (5,150 words) [view diff] case mismatch in snippet view article
Levine, Ira N. (1991). Quantum Chemistry (4th ed.). Prentice-Hall. p. 163. ISBN 0-205-12770-3. Levine, Ira N. (1991). Quantum Chemistry (4th ed.). Prentice-HallHückel's rule (1,653 words) [view diff] exact match in snippet view article find links to article
University. p. 15. Retrieved 26 January 2022. Levine, I. N. (1991). Quantum chemistry (4th ed.). Prentice-Hall. pp. 558–560. ISBN 978-0-205-12770-2. MarchIsoguanine (254 words) [view diff] case mismatch in snippet view article find links to article
not the components of the genetic code", International Journal of Quantum Chemistry, Supplement: Proceedings of the International Symposium on QuantumNeuroscience (8,046 words) [view diff] exact match in snippet view article find links to article
thinner than the smallest single walled carbon nanotubes. Computational quantum chemistry is used to design ultrafine nanomaterials with highly symmetricalNatural units (1,665 words) [view diff] exact match in snippet view article find links to article
1559S. doi:10.1038/1841559a0. S2CID 23692353. Levine, Ira N. (1991). Quantum chemistry. Pearson advanced chemistry series (4 ed.). Englewood Cliffs, NJ: