301.
Yue Yang; Jialing Yu; Xiankai Jiang; Keqiang Lai; Junjian Miao, Insight into the interaction between amino acids and SO2: Detailed bonding modes.
Journal of Molecular Modeling 2024,
30(8).
302.
Jing Wang; Lei Zhuang; Enze Gao; Heng Zhang; Jianguo Wan; Chuanfu Huang, Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach.
The Journal of Physical Chemistry A 2024,
128(35),
7364-7374.
303.
Iulia-Andreea Aghion; Raluca Şeptelean; Alex-Cristian Tomut; Ionuţ‐Tudor Moraru; Albert Soran; Gabriela Nemeş, Coordination Ability of Phosphavinyl(oxo and thioxo)phosphoranes (P═C–P═X; X = O, S) toward Transition Metals.
Organometallics 2024,
43(18),
2062-2076.
304.
Dong‐Ping Chen; Wen Ma; Ming Li; Zhao‐Zhen Zhou; Yang Zhang; Xi‐Cun Wang; Zheng‐Jun Quan; Wang Wenliang, Atmospheric implications of hydrogen bonding between methanesulfonic acid and 12 kinds of N-containing compounds.
Computational and Theoretical Chemistry 2024.
114879-114879.
305.
Erik Lindahl, Computational Chemistry Methods in Cancer Treatment: A Molecular Perspective.
2024.
306.
Khadija Rizwan; John Morrison Galbraith, Covalent vs. Dative Bonding in Carbon Monoxide and Other 10-Valence-Electron Diatomics.
Molecules 2024,
29(22),
5396-5396.
307.
Nihad Mekarba; Ferial Krid; Youghourta Belhocine; Abdelaziz Bouhadiba; Seyfeddine Rahali; Francisxavier Paularokiadoss; Ridha Ben Said; Najoua Sbei; Mahamadou Seydou, Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization.
Theoretical Chemistry Accounts 2024,
144(1).
308.
Sneha Anna Sunny; A. S. Prakash; Rafa Almeer; Renjith Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator.
The Journal of Physical Chemistry B 2024.
309.
Yuxuan Li; Yeyu Su; Haoyu Wang; Yuanzhe Xie; Xin Wang; Liying Chang; Yanbo Jing; Jiayi Zhang; Jun‐An Ma; Hongwei Jin; Xiaoding Lou; Qian Peng; Tao Liu, Computation-Guided Discovery of Diazole Monosubstituted Tetrazines as Optimal Bioorthogonal Tools.
Journal of the American Chemical Society 2024,
146(39),
26884-26896.
310.
Chen Zhou; Fuming Ying; Wei Wu, Chemical Concepts from Ab Initio Valence Bond Theory.
2024.
23-42.
311.
Jason Shearer; David K. Wilson, Nature of the Nickel-Halogen Bond in NiX+ Compounds (X = F, Cl, Br, I): A Multireference Configuration Interaction and Ab Initio Valence Bond Study.
Inorganic Chemistry 2024.
312.
Rui Lai; Guohui Li; Qiang Cui, Flexibility of Binding Site is Essential to the Ca2+ Selectivity in EF-Hand Calcium-Binding Proteins.
Journal of the American Chemical Society 2024,
146(11),
7628-7639.
313.
Chenyang Wang; Lin Zheng; Chibuike C. Udenigwe; Lianzhu Lin; Mouming Zhao, Molecular Mechanistic Insights into Dipeptidyl Peptidase-IV Inhibitory Peptides to Decipher the Structural Basis of Activity.
Journal of Agricultural and Food Chemistry 2024,
72(19),
11230-11240.
314.
Sneha Anna Sunny; A. S. Prakash; Rafa Almeer; Renjith Thomas, Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator.
The Journal of Physical Chemistry B 2024.
315.
Yin Zhu; Zhikai Cao; Liming Che; Haiqiang Lin; Quancong Zhang; Hua Zhou, A pioneering study on EDOT recovery from the PEDOT wastewater: Integration of COSMO-SAC prediction, experiment, and process simulation.
Journal of Cleaner Production 2024.
142082-142082.
316.
Yueyang Zhang; L. Yan; Wei Wu; Peifeng Su, Energy decomposition analysis method using density matrix formulation.
The Journal of Chemical Physics 2024,
160(17).
317.
Xuhui Lin; Xiao-Li Lu; Shenghui Tang; Wei Wu; Yirong Mo, Multiconfigurational actinide nitrides assisted by double Möbius aromaticity.
Chemical Science 2024,
15(21),
8216-8226.
318.
Peifeng Su, Energy Decomposition Analysis and Its Applications.
2024.
433-454.
319.
Eugene A. Katlenok; Anton V. Rozhkov; Maxim L. Kuznetsov; Vitalii V. Suslonov; Vadim Yu. Kukushkin, Dichotomy of π-stacking-directing noncovalent forces in organic–inorganic planar assemblies: the case of halo-substituted benzoquinones π-stacked with a platinum(ii) square-plane.
Inorganic Chemistry Frontiers 2024,
11(4),
1252-1265.
320.
David Danovich; Alexandre Tkatchenko; Santiago Álvarez; Sason Shaik, A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas Atoms.
Journal of the American Chemical Society 2024,
146(45),
31198-31204.