Computational chemistry (English Wikipedia)

Analysis of information sources in references of the Wikipedia article "Computational chemistry" in English language version.

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acs.org

pubs.acs.org

Willems, Henriëtte; De Cesco, Stephane; Svensson, Fredrik (2020-09-24). "Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources: Miniperspective". Journal of Medicinal Chemistry. 63 (18): 10158–10169. doi:10.1021/acs.jmedchem.9b02126. ISSN 0022-2623. PMID 32298123. S2CID 215802432.
Ohlinger, W. S.; Klunzinger, P. E.; Deppmeier, B. J.; Hehre, W. J. (2009-03-12). "Efficient Calculation of Heats of Formation". The Journal of Physical Chemistry A. 113 (10): 2165–2175. doi:10.1021/jp810144q. ISSN 1089-5639. PMID 19222177.

annualreviews.org

Butler, Laurie J. (October 1998). "Chemical Reaction Dynamics Beyond the Born-Oppenheimer Approximation". Annual Review of Physical Chemistry. 49 (1): 125–171. Bibcode:1998ARPC...49..125B. doi:10.1146/annurev.physchem.49.1.125. ISSN 0066-426X. PMID 15012427.

aps.org

link.aps.org

Korobov, Vladimir I.; Karr, J.-Ph. (2021-09-07). "Rovibrational spin-averaged transitions in the hydrogen molecular ions". Physical Review A. 104 (3): 032806. arXiv:2107.14497. Bibcode:2021PhRvA.104c2806K. doi:10.1103/PhysRevA.104.032806. S2CID 236635049.
Roothaan, C. C. J. (1951-04-01). "New Developments in Molecular Orbital Theory". Reviews of Modern Physics. 23 (2): 69–89. Bibcode:1951RvMP...23...69R. doi:10.1103/RevModPhys.23.69.
Møller, Chr.; Plesset, M. S. (1934-10-01). "Note on an Approximation Treatment for Many-Electron Systems". Physical Review. 46 (7): 618–622. Bibcode:1934PhRv...46..618M. doi:10.1103/PhysRev.46.618. ISSN 0031-899X.
McLACHLAN, A. D.; BALL, M. A. (1964-07-01). "Time-Dependent Hartree---Fock Theory for Molecules". Reviews of Modern Physics. 36 (3): 844–855. Bibcode:1964RvMP...36..844M. doi:10.1103/RevModPhys.36.844.
Abrams, Daniel S.; Lloyd, Seth (1999-12-13). "Quantum Algorithm Providing Exponential Speed Increase for Finding Eigenvalues and Eigenvectors". Physical Review Letters. 83 (24): 5162–5165. arXiv:quant-ph/9807070. Bibcode:1999PhRvL..83.5162A. doi:10.1103/PhysRevLett.83.5162. S2CID 118937256.

archive.org

Schaefer, Henry F. III (1972). The electronic structure of atoms and molecules. Reading, Massachusetts: Addison-Wesley Publishing Co. p. 146.

arxiv.org

Korobov, Vladimir I.; Karr, J.-Ph. (2021-09-07). "Rovibrational spin-averaged transitions in the hydrogen molecular ions". Physical Review A. 104 (3): 032806. arXiv:2107.14497. Bibcode:2021PhRvA.104c2806K. doi:10.1103/PhysRevA.104.032806. S2CID 236635049.
Musil, Felix; Grisafi, Andrea; Bartók, Albert P.; Ortner, Christoph; Csányi, Gábor; Ceriotti, Michele (2021-08-25). "Physics-Inspired Structural Representations for Molecules and Materials". Chemical Reviews. 121 (16): 9759–9815. arXiv:2101.04673. doi:10.1021/acs.chemrev.1c00021. ISSN 0009-2665. PMID 34310133.
Ballard, Andrew J.; Das, Ritankar; Martiniani, Stefano; Mehta, Dhagash; Sagun, Levent; Stevenson, Jacob D.; Wales, David J. (2017-05-24). "Energy landscapes for machine learning". Physical Chemistry Chemical Physics. 19 (20): 12585–12603. arXiv:1703.07915. Bibcode:2017PCCP...1912585B. doi:10.1039/C7CP01108C. ISSN 1463-9084. PMID 28367548.
Ito, Kenichi; Nakamura, Shu (June 2010). "Time-dependent scattering theory for Schrödinger operators on scattering manifolds". Journal of the London Mathematical Society. 81 (3): 774–792. arXiv:0810.1575. doi:10.1112/jlms/jdq018. S2CID 8115409.
McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alán; Benjamin, Simon C.; Yuan, Xiao (2020-03-30). "Quantum computational chemistry". Reviews of Modern Physics. 92 (1): 015003. arXiv:1808.10402. Bibcode:2020RvMP...92a5003M. doi:10.1103/RevModPhys.92.015003. ISSN 0034-6861.
Abrams, Daniel S.; Lloyd, Seth (1999-12-13). "Quantum Algorithm Providing Exponential Speed Increase for Finding Eigenvalues and Eigenvectors". Physical Review Letters. 83 (24): 5162–5165. arXiv:quant-ph/9807070. Bibcode:1999PhRvL..83.5162A. doi:10.1103/PhysRevLett.83.5162. S2CID 118937256.
McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alán; Benjamin, Simon C.; Yuan, Xiao (2020-03-30). "Quantum computational chemistry". Reviews of Modern Physics. 92 (1): 015003. arXiv:1808.10402. Bibcode:2020RvMP...92a5003M. doi:10.1103/RevModPhys.92.015003.
Jäger, Jonas; Krems, Roman V. (2023-02-02). "Universal expressiveness of variational quantum classifiers and quantum kernels for support vector machines". Nature Communications. 14 (1). Nature: 576. arXiv:2207.05865. Bibcode:2023NatCo..14..576J. doi:10.1038/s41467-023-36144-5. ISSN 2041-1723. PMC 9895068. PMID 36732519.
Stephan, Simon; Horsch, Martin T.; Vrabec, Jadran; Hasse, Hans (2019-07-03). "MolMod – an open access database of force fields for molecular simulations of fluids". Molecular Simulation. 45 (10): 806–814. arXiv:1904.05206. doi:10.1080/08927022.2019.1601191. ISSN 0892-7022. S2CID 119199372.
Lucas, Andrew (2014). "Ising formulations of many NP problems". Frontiers in Physics. 2: 5. arXiv:1302.5843. Bibcode:2014FrP.....2....5L. doi:10.3389/fphy.2014.00005. ISSN 2296-424X.
Michaud-Rioux, Vincent; Zhang, Lei; Guo, Hong (2016-02-15). "RESCU: A real space electronic structure method". Journal of Computational Physics. 307: 593–613. arXiv:1509.05746. Bibcode:2016JCoPh.307..593M. doi:10.1016/j.jcp.2015.12.014. ISSN 0021-9991. S2CID 28836129.
Motamarri, Phani; Das, Sambit; Rudraraju, Shiva; Ghosh, Krishnendu; Davydov, Denis; Gavini, Vikram (2020-01-01). "DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations". Computer Physics Communications. 246: 106853. arXiv:1903.10959. Bibcode:2020CoPhC.24606853M. doi:10.1016/j.cpc.2019.07.016. ISSN 0010-4655. S2CID 85517990.
Whitfield, James Daniel; Love, Peter John; Aspuru-Guzik, Alán (2013). "Computational complexity in electronic structure". Phys. Chem. Chem. Phys. 15 (2): 397–411. arXiv:1208.3334. Bibcode:2013PCCP...15..397W. doi:10.1039/C2CP42695A. ISSN 1463-9076. PMID 23172634. S2CID 12351374.

bio-balance.com

Rubenstein, Lester A.; Zauhar, Randy J.; Lanzara, Richard G. (2006). "Molecular dynamics of a biophysical model for β2-adrenergic and G protein-coupled receptor activation" (PDF). Journal of Molecular Graphics and Modelling. 25 (4): 396–409. doi:10.1016/j.jmgm.2006.02.008. PMID 16574446. Archived (PDF) from the original on 2008-02-27.
Rubenstein, Lester A.; Lanzara, Richard G. (1998). "Activation of G protein-coupled receptors entails cysteine modulation of agonist binding" (PDF). Journal of Molecular Structure: THEOCHEM. 430: 57–71. doi:10.1016/S0166-1280(98)90217-2. Archived (PDF) from the original on 2004-05-30.

doi.org

Parrill, Abby L.; Lipkowitz, Kenny B., eds. (2018-10-19). Reviews in Computational Chemistry, Volume 31. Vol. 4 (1 ed.). Wiley. doi:10.1002/series6143. ISBN 978-1-119-51802-0.
Korobov, Vladimir I.; Karr, J.-Ph. (2021-09-07). "Rovibrational spin-averaged transitions in the hydrogen molecular ions". Physical Review A. 104 (3): 032806. arXiv:2107.14497. Bibcode:2021PhRvA.104c2806K. doi:10.1103/PhysRevA.104.032806. S2CID 236635049.
Willems, Henriëtte; De Cesco, Stephane; Svensson, Fredrik (2020-09-24). "Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources: Miniperspective". Journal of Medicinal Chemistry. 63 (18): 10158–10169. doi:10.1021/acs.jmedchem.9b02126. ISSN 0022-2623. PMID 32298123. S2CID 215802432.
Patel, Prajay; Melin, Timothé R. L.; North, Sasha C.; Wilson, Angela K. (2021-01-01), Dixon, David A. (ed.), "Chapter Four - Ab initio composite methodologies: Their significance for the chemistry community", Annual Reports in Computational Chemistry, vol. 17, Elsevier, pp. 113–161, doi:10.1016/bs.arcc.2021.09.002, S2CID 244017999, retrieved 2023-12-03
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Roothaan, C. C. J. (1951-04-01). "New Developments in Molecular Orbital Theory". Reviews of Modern Physics. 23 (2): 69–89. Bibcode:1951RvMP...23...69R. doi:10.1103/RevModPhys.23.69.
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Musil, Felix; Grisafi, Andrea; Bartók, Albert P.; Ortner, Christoph; Csányi, Gábor; Ceriotti, Michele (2021-08-25). "Physics-Inspired Structural Representations for Molecules and Materials". Chemical Reviews. 121 (16): 9759–9815. arXiv:2101.04673. doi:10.1021/acs.chemrev.1c00021. ISSN 0009-2665. PMID 34310133.
Muresan, Sorel; Sitzmann, Markus; Southan, Christopher (2012), Larson, Richard S. (ed.), "Mapping Between Databases of Compounds and Protein Targets", Bioinformatics and Drug Discovery, Methods in Molecular Biology, vol. 910, Totowa, NJ: Humana Press, pp. 145–164, doi:10.1007/978-1-61779-965-5_8, ISBN 978-1-61779-965-5, PMC 7449375, PMID 22821596, retrieved 2023-12-03
Feng, Fan; Lai, Luhua; Pei, Jianfeng (2018). "Computational Chemical Synthesis Analysis and Pathway Design". Frontiers in Chemistry. 6: 199. doi:10.3389/fchem.2018.00199. ISSN 2296-2646. PMC 5994992. PMID 29915783.
Tsui, Vickie; Ortwine, Daniel F.; Blaney, Jeffrey M. (2017-03-01). "Enabling drug discovery project decisions with integrated computational chemistry and informatics". Journal of Computer-Aided Molecular Design. 31 (3): 287–291. Bibcode:2017JCAMD..31..287T. doi:10.1007/s10822-016-9988-y. ISSN 1573-4951. PMID 27796615. S2CID 23373414.
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Patel, Prajay; Wilson, Angela K. (2020-12-01). "Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation". Catalysis Today. Proceedings of 3rd International Conference on Catalysis and Chemical Engineering. 358: 422–429. doi:10.1016/j.cattod.2020.07.057. ISSN 0920-5861. S2CID 225472601.
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van Vlijmen, Herman; Desjarlais, Renee L.; Mirzadegan, Tara (March 2017). "Computational chemistry at Janssen". Journal of Computer-Aided Molecular Design. 31 (3): 267–273. Bibcode:2017JCAMD..31..267V. doi:10.1007/s10822-016-9998-9. ISSN 1573-4951. PMID 27995515. S2CID 207166545.
Ahmad, Imad; Kuznetsov, Aleksey E.; Pirzada, Abdul Saboor; Alsharif, Khalaf F.; Daglia, Maria; Khan, Haroon (2023). "Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches". Frontiers in Chemistry. 11. Bibcode:2023FrCh...1145974A. doi:10.3389/fchem.2023.1145974. ISSN 2296-2646. PMC 10133580. PMID 37123881.
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Rubenstein, Lester A.; Zauhar, Randy J.; Lanzara, Richard G. (2006). "Molecular dynamics of a biophysical model for β2-adrenergic and G protein-coupled receptor activation" (PDF). Journal of Molecular Graphics and Modelling. 25 (4): 396–409. doi:10.1016/j.jmgm.2006.02.008. PMID 16574446. Archived (PDF) from the original on 2008-02-27.
Rubenstein, Lester A.; Lanzara, Richard G. (1998). "Activation of G protein-coupled receptors entails cysteine modulation of agonist binding" (PDF). Journal of Molecular Structure: THEOCHEM. 430: 57–71. doi:10.1016/S0166-1280(98)90217-2. Archived (PDF) from the original on 2004-05-30.
Hutter, Jürg; Iannuzzi, Marcella; Kühne, Thomas D. (2024-01-01). "Ab Initio Molecular Dynamics: A Guide to Applications". Comprehensive Computational Chemistry: 493–517. doi:10.1016/B978-0-12-821978-2.00096-9. ISBN 978-0-12-823256-9.
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McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alán; Benjamin, Simon C.; Yuan, Xiao (2020-03-30). "Quantum computational chemistry". Reviews of Modern Physics. 92 (1): 015003. arXiv:1808.10402. Bibcode:2020RvMP...92a5003M. doi:10.1103/RevModPhys.92.015003. ISSN 0034-6861.
Bignon, Emmanuelle; Monari, Antonio (2024-01-01). "Molecular Dynamics and QM/MM to Understand Genome Organization and Reproduction in Emerging RNA Viruses". Comprehensive Computational Chemistry: 895–909. doi:10.1016/B978-0-12-821978-2.00101-X. ISBN 978-0-12-823256-9. S2CID 258397837.
Abrams, Daniel S.; Lloyd, Seth (1999-12-13). "Quantum Algorithm Providing Exponential Speed Increase for Finding Eigenvalues and Eigenvectors". Physical Review Letters. 83 (24): 5162–5165. arXiv:quant-ph/9807070. Bibcode:1999PhRvL..83.5162A. doi:10.1103/PhysRevLett.83.5162. S2CID 118937256.
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