221.
Xuewei Xiong; Ran Friedman; Wei Wu; Peifeng Su, QM/MM-Based Energy Decomposition Analysis Method for Large Systems.
The Journal of Physical Chemistry A 2024,
128(18),
3529-3538.
222.
Lili Zhang; Zixuan Shen; Yanli Zeng; Xiaoyan Li; Xueying Zhang, Insight into the Metal-Involving Chalcogen Bond in the PdII/PtII-Based Complexes: Comparison with the Conventional Chalcogen Bond.
The Journal of Physical Chemistry A 2024,
128(28),
5567-5577.
223.
Peifeng Su, Energy Decomposition Analysis and Its Applications.
2024.
433-454.
224.
Xin Wang; Zhihao Niu; Qingzhong Li; Steve Scheiner, Strong Triel Bonds with Be as Electron Donor.
Inorganic Chemistry 2024.
225.
Xun Wu; Chan Cao; Chen Zhou; Wei Wu, Hybrid Density Functional Valence Bond Method with Multistate Treatment.
Journal of Chemical Theory and Computation 2024,
20(3),
1157-1168.
226.
Enhua Zhang; Hajime Hirao, Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450.
Molecules 2024,
29(4),
873-873.
227.
Yueyang Zhang; L. Yan; Wei Wu; Peifeng Su, Energy decomposition analysis method using density matrix formulation.
The Journal of Chemical Physics 2024,
160(17).
228.
Zhen Tang; Zhu Hong; Zhijun Pan; Jiali Gao; Jun Zhang, Many-Body Energy Decomposition Analysis (MB-EDA) Scheme based on Target State Optimization Self-Consistent Field (TSO-SCF) Method.
Physical Chemistry Chemical Physics 2024,
26(25),
17549-17560.
229.
Kahkasha Parveen; Srimanta Pakhira, Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption.
New Journal of Chemistry 2024.
230.
Erik Lindahl; Erik Arvidsson; Ran Friedman, Trans vs Cis: A Computational Study of Enasidenib Resistance due to IDH2 Mutations.
Physical Chemistry Chemical Physics 2024,
26(27),
18989-18996.
231.
Yueyang Zhang; Xuewei Xiong; Wei Wu; Peifeng Su, Real-space energy decomposition analysis method for qualitative and quantitative interpretations.
The Journal of Chemical Physics 2024,
161(8).
232.
Yang Xu; Chang Zhao; Cuihong Sun; Yanli Zeng, Carbon–Bromide Bond Activation by Bidentate Halogen, Chalcogen, Pnicogen, and Tetrel Bonds.
The Journal of Physical Chemistry A 2024.
233.
Shailja Jain; David Danovich; Slavko Radenković; Sason Shaik, Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study.
Journal of the American Chemical Society 2024.
234.
Shiping Chen; Fuming Ying; Wei Wu; Peifeng Su, Energy Decomposition Analysis Method Based on the Constrained Active Space Unrestricted Mean-Field Method.
The Journal of Physical Chemistry A 2024.
235.
Longlong Liu; Kun Jiang; Qingjun Chen; Lei Liu, On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study.
Molecules 2024,
29(8),
1697-1697.
236.
Mercedes Kukułka; Olga Żurowska; Mariusz P. Mitoraj; Artur Michalak, ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.
Journal of Molecular Modeling 2024,
31(1).
237.
Dilawar Singh Sisodiya; Anjan Chattopadhyay, The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system.
The Journal of Chemical Physics 2024,
161(3).
238.
Forough Rezaie; Siamak Noorizadeh, Strong Be–Be Covalent Bond in Be2L2 and Na2Be2L2 Molecules with Cyano-Based Ligands.
Organometallics 2024,
43(4),
515-525.
239.
Zahra Badri; Cina Foroutan‐Nejad, On the aromaticity of actinide compounds.
Nature Reviews Chemistry 2024,
8(7),
551-560.
240.
Xinru Peng; Jiayao Li; Jing‐Shuang Dang; Shiwei Yin; Hengyan Zheng; Changwei Wang; Yirong Mo, Conformational Preference of Lithium Polysulfide Clusters Li2Sx (x = 4–8) in Lithium–Sulfur Batteries.
Inorganic Chemistry 2024,
63(10),
4716-4724.