generalized valence bond method【物】化 - PMC

Dylan W. Crawford, Komal R. Patel, Ashley Swiecka, Julia Bond, Alisha Tiwari, Nicole M. Plaisted, Nikita Rednam, Kelsey M. McKeen, Himali M. Patel, Pranu Sharma, Emilia Roslewicz, Louis D. Matzel

Biol Psychiatry Glob Open Sci. 2024 Jul; 4(4): 100318. Published online 2024 Apr 16. doi: 10.1016/j.bpsgos.2024.100318

PMCID:: PMC11179253

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On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space

Olivier C. Gagné

Chem Sci. 2021 Mar 28; 12(12): 4599–4622. Published online 2021 Feb 15. doi: 10.1039/d0sc06028c

PMCID:: PMC8179496

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Evaluation of indicators of acute emotional states in dogs

Hannah E. Flint, Jennifer E. Weller, Nia Parry-Howells, Zack W. Ellerby, Stephanie L. McKay, Tammie King

Sci Rep. 2024; 14: 6406. Published online 2024 Mar 17. doi: 10.1038/s41598-024-56859-9

PMCID:: PMC10944520

Abstract Article PDF–6.5M

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PubChem chemical structure standardization

Volker D. Hähnke, Sunghwan Kim, Evan E. Bolton

J Cheminform. 2018; 10: 36. Published online 2018 Aug 10. doi: 10.1186/s13321-018-0293-8

PMCID:: PMC6086778

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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

Qingchun Wang, Jingxiang Zou, Enhua Xu, Peter Pulay, Shuhua Li

J Chem Theory Comput. Author manuscript; available in PMC 2020 Dec 7.

Published in final edited form as: J Chem Theory Comput. 2019 Jan 8; 15(1): 141–153. Published online 2018 Dec 11. doi: 10.1021/acs.jctc.8b00854

PMCID:: PMC7721201

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Bond orders of the diatomic molecules

Taoyi Chen, Thomas A. Manz

RSC Adv. 2019 May 29; 9(30): 17072–17092. Published online 2019 May 31. doi: 10.1039/c9ra00974d

PMCID:: PMC9064470

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Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen

Olivier Charles Gagné, Frank Christopher Hawthorne

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct 1; 71(Pt 5): 562–578. Published online 2015 Sep 30. doi: 10.1107/S2052520615016297

PMCID:: PMC4591556

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λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Fuming Ying, Chen Zhou, Peikun Zheng, Jiamin Luan, Peifeng Su, Wei Wu

Front Chem. 2019; 7: 225. Published online 2019 Apr 16. doi: 10.3389/fchem.2019.00225

PMCID:: PMC6476929

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The contact hypothesis and the virtual revolution: Does face-to-face interaction remain central to improving intergroup relations?

Julian Bond, John Dixon, Colin Tredoux, Eleni Andreouli

PLoS One. 2023; 18(12): e0292831. Published online 2023 Dec 8. doi: 10.1371/journal.pone.0292831

PMCID:: PMC10707701

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Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding

Sason Shaik, David Danovich, Richard N. Zare

J Am Chem Soc. 2023 Sep 13; 145(36): 20132–20140. Published online 2023 Sep 4. doi: 10.1021/jacs.3c08196

PMCID:: PMC10510329

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Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods

Diego Sorbelli, Matteo De Santis, Paola Belanzoni, Leonardo Belpassi

J Phys Chem A. 2020 Dec 17; 124(50): 10565–10579. Published online 2020 Dec 2. doi: 10.1021/acs.jpca.0c09043

PMCID:: PMC8016197

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New Methodology to Produce Sets of Valence Bond Structures with Enhanced Chemical Insights

Sourav Roy, Avital Shurki

J Chem Theory Comput. 2023 Jun 13; 19(11): 3102–3111. Published online 2023 May 15. doi: 10.1021/acs.jctc.2c01000

PMCID:: PMC10269329

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Age, empathy, familiarity, domestication and call features enhance human perception of animal emotion expressions

Jasmin Sowerby Greenall, Lydia Cornu, Anne-Laure Maigrot, Monica Padilla de la Torre, Elodie F. Briefer

R Soc Open Sci. 2022 Dec; 9(12): 221138. Published online December 7, 2022. doi: 10.1098/rsos.221138

PMCID:: PMC9727503

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Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Ying Chen, Eric J. Bylaska, John H. Weare

Geochem Trans. 2017; 18: 3. Published online 2017 Mar 31. doi: 10.1186/s12932-017-0040-5

PMCID:: PMC5374091

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Interatomic and Intermolecular Coulombic Decay

Till Jahnke, Uwe Hergenhahn, Bernd Winter, Reinhard Dörner, Ulrike Frühling, Philipp V. Demekhin, Kirill Gokhberg, Lorenz S. Cederbaum, Arno Ehresmann, André Knie, Andreas Dreuw

Chem Rev. 2020 Oct 28; 120(20): 11295–11369. Published online 2020 Oct 9. doi: 10.1021/acs.chemrev.0c00106