761.
Yuezhi Mao; Matthias Loipersberger; Paul R. Horn; Akshaya Kumar Das; Omar Demerdash; Daniel S. Levine; Srimukh Prasad Veccham; Teresa Head‐Gordon; Martin Head‐Gordon, From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis.
Annual Review of Physical Chemistry 2021,
72(1),
641-666.
762.
Linxing Zhang; Kun An; Yi Wang; Yun‐Dong Wu; Xinhao Zhang; Zhi‐Xiang Yu; Wei He, A Combined Computational and Experimental Study of Rh-Catalyzed C–H Silylation with Silacyclobutanes: Insights Leading to a More Efficient Catalyst System.
Journal of the American Chemical Society 2021,
143(9),
3571-3582.
763.
Zhen Tang; Yanlin Song; Shu Zhang; Wei Wang; Yuan Xu; Di Wu; Wei Wu; Peifeng Su, XEDA, a fast and multipurpose energy decomposition analysis program.
Journal of Computational Chemistry 2021,
42(32),
2341-2351.
764.
Yuan Xu; Ran Friedman; Wei Wu; Peifeng Su, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods.
The Journal of Chemical Physics 2021,
154(19).
765.
Jinhong Gao; Cunhua Ma; Ajit Kumar, Au-decorated semiconducting AlN nanosheet as an electronic sensor for theophylline drug.
Molecular Simulation 2021,
47(6),
500-509.
766.
Milena Dahlen; Niklas Reinfandt; Chengyu Jin; Michael T. Gamer; Karin Fink; Peter W. Roesky, Hetero‐bimetallic Lanthanide‐Coinage Metal Compounds Featuring Possible Metal‐Metal Interactions in the Excited State.
Chemistry - A European Journal 2021,
27(61),
15128-15136.
767.
Sonia Taamalli; Michal Pitoňák; Theodore S. Dibble; Ivan Černušák; Florent Louis, Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest.
The Journal of Physical Chemistry A 2021,
125(26),
5819-5828.
768.
Li Chen; Qiuyan Feng; Changwei Wang; Shiwei Yin; Yirong Mo, Classical Electrostatics Remains the Driving Force for Interanion Hydrogen and Halogen Bonding.
The Journal of Physical Chemistry A 2021,
125(48),
10428-10438.
769.
Jinxin Cheng; Dingyu Hu; Yaran Liu; Zetian Zhang, DNA nucleobase sequencing by aluminum nitride nanosheets in gas or water medium.
Journal of Cluster Science 2021,
33(5),
1977-1985.
770.
Mojtaba Alipour; Parisa Fallahzadeh, On the role of steric and exchange–correlation effects in halogenated complexes.
New Journal of Chemistry 2021,
45(35),
16254-16263.
771.
Reyes Núñez‐Franco; Gonzalo Jiménez‐Osés; Jesús Jiménez‐Barbero; Francisca Cabrera‐Escribano; Antonio Franconetti, Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study.
Physical Chemistry Chemical Physics 2021,
24(4),
1965-1973.
772.
Svitlana V. Shishkina; Viktoriya V. Dyakonenko; Олег В. Шишкин; Volodimir P. Semynozhenko; Tatiana Yu. Bogashchenko; Alexander Yu. Lyapunov; Tatiana I. Kirichenko, Halogen…π Interactions in the Complexes of Fluorenonophane With Haloforms.
Research Square (Research Square) 2021.
773.
Dezhi Yang; Hongjuan Wang; Qiwen Liu; Penghui Yuan; Ting Chen; Li Zhang; Shiying Yang; Zhengzheng Zhou; Yang Lü; Guanhua Du, Structural landscape on a series of rhein: Berberine cocrystal salt solvates: The formation, dissolution elucidation from experimental and theoretical investigations.
Chinese Chemical Letters 2021,
33(6),
3207-3211.
774.
Luca Münzfeld; Xiaofei Sun; Sören Schlittenhardt; Christoph Schoo; Adrian Hauser; Sebastian Gillhuber; Florian Weigend; Mario Ruben; Peter W. Roesky, Introduction of plumbole to f-element chemistry.
Chemical Science 2021,
13(4),
945-954.
775.
Rafał Wysokiński; Wiktor Zierkiewicz; Mariusz Michalczyk; Steve Scheiner, Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction.
ChemPhysChem 2021,
22(9),
818-821.
776.
William Harbutt Dawson; Augustin Degomme; Martina Stella; Takahito Nakajima; Laura E. Ratcliff; Luigi Genovese, Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity.
Wiley Interdisciplinary Reviews Computational Molecular Science 2021,
12(3).
777.
Li Chen; Jing‐Shuang Dang; Juan Du; Changwei Wang; Yirong Mo, Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths.
Chemistry - A European Journal 2021,
27(56),
14042-14050.
778.
Hideo Ando; Yoshihide Nakao, Quantum states of the endohedral fullerene Li+@C60 surrounded by anions: energy decomposition analysis of nuclear wave functions.
Physical Chemistry Chemical Physics 2021,
23(16),
9785-9803.
779.
Hong Fang; Deepika Choudhary; Puru Jena, Binding of noble gas atoms by superhalogens.
The Journal of Chemical Physics 2021,
155(1).
780.
Svitlana V. Shishkina; Viktoriya V. Dyakonenko; A. A. Ishchenko; Andrii V. Kulinich, Ideal polymethine state of merocyanines in the crystal.
Structural Chemistry 2021,
33(1),
169-178.