721.
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.
722.
Daniel E. Rosner; Jason Clark, Formulations for Bacteriophage Therapy and the Potential Uses of Immobilization.
Pharmaceuticals 2021,
14(4),
359-359.
723.
Leonard Reuter; Arne Lüchow, Real space electron delocalization, resonance, and aromaticity in chemistry.
Nature Communications 2021,
12(1).
724.
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.
725.
John Morrison Galbraith; Sason Shaik; David Danovich; Benoı̂t Braı̈da; Wei Wu; Philippe C. Hiberty; David L. Cooper; Peter B. Karadakov; Thom H. Dunning, Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another.
Journal of Chemical Education 2021,
98(12),
3617-3620.
726.
D.P. Ganesha; N.R. Sreenatha; C. R. Gnanendra; B.N. Lakshminarayana, Structural, Hirshfeld surface studies and computation of interaction energies of 4-Amino-N-(3-chloropyrazin-2-yl)benzene-1-Sulfonamide organic compound.
Materials Today Proceedings 2021.
817-823.
727.
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.
Structural Chemistry 2021,
33(1),
257-266.
728.
Qing‐Qing Yang; Xiaolong Zhang; Qingzhong Li, Comparison for Electron Donor Capability of Carbon-Bound Halogens in Tetrel Bonds.
ACS Omega 2021,
6(43),
29037-29044.
729.
Alexander Zech; Martin Head‐Gordon, Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective.
Physical Chemistry Chemical Physics 2021,
23(47),
26737-26749.
730.
Yang Zhang; Wei Wang; Benjamin Lasorne; Peifeng Su; Wei Wu, Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach.
The Journal of Physical Chemistry Letters 2021,
12(7),
1885-1892.
731.
Zhengxi Yin; Bastiaan J. Braams; Bina Fu; Dong H. Zhang, Neural Network Representation of Three-State Quasidiabatic Hamiltonians Based on the Transformation Properties from a Valence Bond Model: Three Singlet States of H3+.
Journal of Chemical Theory and Computation 2021,
17(3),
1678-1690.
732.
Kamal K. Mishra; Kshetrimayum Borish; Gulzar Singh; Prakash Panwaria; Surajit Metya; M. S. Madhusudhan; Aloke Das, Observation of an Unusually Large IR Red-Shift in an Unconventional S–H···S Hydrogen-Bond.
The Journal of Physical Chemistry Letters 2021,
12(4),
1228-1235.
733.
Andrew Mahler; Lee M. Thompson, Orbital optimization in nonorthogonal multiconfigurational self-consistent field applied to the study of conical intersections and avoided crossings.
The Journal of Chemical Physics 2021,
154(24).
734.
Sebastian Spicher; Eike Caldeweyher; Andreas Hansen; Stefan Grimme, Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions.
Physical Chemistry Chemical Physics 2021,
23(20),
11635-11648.
735.
Fei Yang; Xincheng Cao; Junnan Han; Yue Tao; Zhenguo Zhuo; Le Zhang; Ziyue Zhu; Wenjin Liu; Yuehua Dai, First principles study on modulating electronic and optical properties with h-BN intercalation in AlN/MoS2 heterostructure.
Nanotechnology 2021,
33(3),
035708-035708.
736.
Jie Zhao; Wenli Li; Saeed Amir Aslanzadeh, A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer.
Journal of Molecular Modeling 2021,
27(2).
737.
Misbah Asif; Hasnain Sajid; Khurshid Ayub; Mazhar Amjad Gilani; Mohammed Salim Akhter; Tariq Mahmood, Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.
Journal of Molecular Modeling 2021,
27(9).
738.
Qiaozhi Li; Naofumi Hara; Kazuhiko Semba; Yoshiaki Nakao; Shigeyoshi Sakaki, Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation.
Topics in Catalysis 2021,
65(1-4),
392-417.
739.
Taewon D. Kim; Ramón Alain Miranda‐Quintana; M. G. Richer; Paul W. Ayers, Flexible ansatz for N-body configuration interaction.
Computational and Theoretical Chemistry 2021.
113187-113187.
740.
Philippe C. Hiberty; David Danovich; Sason Shaik, A Conversation on New Types of Chemical Bonds.
Israel Journal of Chemistry 2021,
62(1-2).