Papers citing XMVB
101. Fedorov, D. G, Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method. Journal of Physical Chemistry A 2020, 124(24), 4956-4971.
102. Fedorov, D. G, Partition Analysis for Density-Functional Tight-Binding. Journal of Physical Chemistry A 2020, 124(49), 10346-10358.
103. de Melo, U. Z.; Fernandes, C. d. S.; Francisco, C. B.; Carini, T. C.; Gauze, G. d. F.; Rittner, R.; Basso, E. A, Conformational Isomerism of 3-Chalcogenomethyl-N-Methyl-2-Pyrrolidinones: Insights from NMR Spectroscopy and Molecular Modeling. Journal of Physical Chemistry A 2020, 124(41), 8509-8518.
104. Zhang, Y.; Su, P.; Lasorne, B.; Braida, B.; Wu, W, A Novel Valence-Bond-Based Automatic Diabatization Method by Compression. Journal of Physical Chemistry Letters 2020, 11(13), 5295-5301.
105. Chi, Z.; Li, Q.; Li, H.-B, Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution. International Journal of Quantum Chemistry 2020, 120(1).
106. Stuyver, T.; Shaik, S, Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. Journal of the American Chemical Society 2020, 142(47), 20002-20013.
107. Cheng, J.; Hu, D.; Yao, A.; Gao, Y.; Asadi, H, A computational study on the Pd-decorated ZnO nanocluster for H-2 gas sensing: A comparison with experimental results. Physica E-Low-Dimensional Systems & Nanostructures 2020.
108. Stuyver, T.; De Proft, F.; Geerlings, P.; Shaik, S, How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society 2020, 142(22), 10102-10113.
109. Castro-Latorre, P.; Miranda-Rojas, S.; Mendizabal, F, Theoretical exploration of the forces governing the interaction between gold-phthalocyanine and gold surface clusters. Rsc Advances 2020, 10(7), 3895-3901.
110. Shaik, S, Stories of My Journeys Through Valence Bond Theory, DFT, MD and their Applications to Complex Objects. Israel Journal of Chemistry 2020.
111. Branzanic, A. M. V.; Ryde, U.; Silaghi-Dumitrescu, R, Importance of the iron-sulfur component and of the siroheme modification in the resting state of sulfite reductase. Journal of Inorganic Biochemistry 2020.
112. Reuter, L.; Luechow, A, On the connection between probability density analysis, QTAIM, and VB theory. Physical Chemistry Chemical Physics 2020, 22(44), 25892-25903.
113. Biswas, S.; Mandal, S.; Biswas, P.; Chakraborty, T, Probing the Endo/Exo Isomeric Variants of a Binary Complex of Cyclopropylamine with p-Fluorophenol by LIF Spectroscopy: A Comparative Study with Ammonia Complex. Journal of Physical Chemistry A 2020, 124(28), 5896-5906.
114. Oliva-Enrich, J. M.; Alcoba, D. R.; Ona, O. B.; Lain, L.; Torre, A.; Jiao, Y.; Ma, B.; Chen, Z.; Wu, W, Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study. Solid State Sciences 2020.
115. Bistoni, G, Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions. Wiley Interdisciplinary Reviews-Computational Molecular Science 2020, 10(3).
116. Joy, J.; Danovich, D.; Kaupp, M.; Shaik, S, Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society 2020, 142(28), 12277-12287.
117. Bandyopadhyay, P.; Seikh, M. M, Components of the interaction energy of the odd-electron halogen bond: anab initiostudy. Physical Chemistry Chemical Physics 2020, 22(27), 15389-15400.
118. Fu, Z.; Yang, L.; Sun, D.; Qu, Z.; Zhao, Y.; Gao, J.; Wang, Y, Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450. Dalton Transactions 2020, 49(32), 11099-11107.
119. An, X.; Han, J, Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine. Journal of Molecular Modeling 2020, 26(9).
120. Chinaroj, S.; Iwamoto, T, Switchable dual bonding nature in silabicyclo 1.1.0 butanes that exhibit bond stretch isomerism. Journal of Physical Organic Chemistry 2020, 33(2).