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21 |
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Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applicationsInternational journal of quantum chemistry, 2015-03, Vol.115 (5), p.283-299 [Peer Reviewed Journal]2014 Wiley Periodicals, Inc. ;2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24808 ;CODEN: IJQCB2Full text available |
22 |
Material Type: Article
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Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfacesInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1012-1020 [Peer Reviewed Journal]2014 Wiley Periodicals, Inc. ;2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24795 ;CODEN: IJQCB2Full text available |
23 |
Material Type: Article
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Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19International Journal of Quantum Chemistry, 2021-05 [Peer Reviewed Journal]2021. Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the associated terms available at https://novel-coronavirus.onlinelibrary.wiley.com ;DOI: 10.1002/qua.26617Digital Resources/Online E-Resources |
24 |
Material Type: Article
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Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systemsInternational journal of quantum chemistry, 2016-11, Vol.116 (21), p.1532-1542 [Peer Reviewed Journal]2016 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.25199 ;CODEN: IJQCB2Full text available |
25 |
Material Type: Article
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Effects of different initial condition samplings on photodynamics and spectrum of pyrroleInternational journal of quantum chemistry, 2016-05, Vol.116 (10), p.762-771 [Peer Reviewed Journal]2015 Wiley Periodicals, Inc. ;2016 Wiley Periodicals, Inc. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.25049 ;CODEN: IJQCB2Full text available |
26 |
Material Type: Article
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Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical TablesInternational journal of quantum chemistry, 2014-09, Vol.114 (17), p.1097-1101 [Peer Reviewed Journal]Published 2014. This article is a U.S. Government work and is in the public domain in the USA. International Journal of Quantum Chemistry published by Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24605 ;CODEN: IJQCB2Full text available |
27 |
Material Type: Article
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Electron dynamics with real-time time-dependent density functional theoryInternational journal of quantum chemistry, 2016-05, Vol.116 (10), p.739-749 [Peer Reviewed Journal]2016 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.25096 ;CODEN: IJQCB2Full text available |
28 |
Material Type: Article
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Shannon information entropy for a hyperbolic double-well potentialInternational journal of quantum chemistry, 2015-07, Vol.115 (14), p.891-899 [Peer Reviewed Journal]2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24928 ;CODEN: IJQCB2Full text available |
29 |
Material Type: Article
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Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systemsInternational journal of quantum chemistry, 2015-08, Vol.115 (15), p.948-982 [Peer Reviewed Journal]2015 The Authors International Journal of Quantum Chemistry Published by Wiley Periodicals, Inc. ;2015 Wiley Periodicals, Inc. ;2015 Wiley Periodicals, Inc. 2015 ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24931 ;PMID: 26345131 ;CODEN: IJQCB2Full text available |
30 |
Material Type: Article
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First principles view on chemical compound space: Gaining rigorous atomistic control of molecular propertiesInternational journal of quantum chemistry, 2013-06, Vol.113 (12), p.1676-1689 [Peer Reviewed Journal]Copyright © 2013 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24375 ;CODEN: IJQCB2Full text available |
31 |
Material Type: Article
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Gaussian basis sets for molecular applicationsInternational journal of quantum chemistry, 2013-01, Vol.113 (1), p.21-34 [Peer Reviewed Journal]Copyright © 2012 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24355 ;CODEN: IJQCB2Full text available |
32 |
Material Type: Article
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Pristine and BN doped graphyne derivatives for UV light protectionInternational journal of quantum chemistry, 2015-07, Vol.115 (13), p.820-829 [Peer Reviewed Journal]2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24910 ;CODEN: IJQCB2Full text available |
33 |
Material Type: Article
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Global optimization of clusters using electronic structure methodsInternational journal of quantum chemistry, 2013-09, Vol.113 (18), p.2091-2109 [Peer Reviewed Journal]Copyright © 2013 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24462 ;CODEN: IJQCB2Full text available |
34 |
Material Type: Article
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Orbital entanglement in quantum chemistryInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1289-1295 [Peer Reviewed Journal]2014 Wiley Periodicals, Inc. ;2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24832 ;CODEN: IJQCB2Full text available |
35 |
Material Type: Article
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Spin in density-functional theoryInternational journal of quantum chemistry, 2012-12, Vol.112 (23), p.3661-3684 [Peer Reviewed Journal]Copyright © 2012 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24309Full text available |
36 |
Material Type: Article
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Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cyclesInternational journal of quantum chemistry, 2014-10, Vol.114 (20), p.1350-1363 [Peer Reviewed Journal]Copyright © 2014 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24699 ;CODEN: IJQCB2Full text available |
37 |
Material Type: Article
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Geometric phases in quantum informationInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1311-1326 [Peer Reviewed Journal]2015 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;ISSN: 1097-461X ;EISSN: 1097-461X ;DOI: 10.1002/qua.24941 ;CODEN: IJQCB2Full text available |
38 |
Material Type: Article
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Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief reviewInternational journal of quantum chemistry, 2013-04, Vol.113 (8), p.1049-1061 [Peer Reviewed Journal]Copyright © 2012 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24209 ;CODEN: IJQCB2Full text available |
39 |
Material Type: Article
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Beyond pairwise additivity in London dispersion interactionsInternational journal of quantum chemistry, 2014-09, Vol.114 (18), p.1157-1161 [Peer Reviewed Journal]Copyright © 2014 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24635 ;CODEN: IJQCB2Full text available |
40 |
Material Type: Article
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Generalized relativistic effective core potentials for actinidesInternational journal of quantum chemistry, 2016-02, Vol.116 (4), p.301-315 [Peer Reviewed Journal]2015 Wiley Periodicals, Inc. ;2016 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24978 ;CODEN: IJQCB2Full text available |