121.
Surajit Metya; Supravat Roy; S. S. MANDAL; Qian‐Rui Huang; Jer‐Lai Kuo; Aloke Das, Modulation of the strength of weak S–H⋯O hydrogen-bond: Spectroscopic study of the complexes of 2-flurothiophenol with methanol and ethanol.
The Journal of Chemical Physics 2024,
160(22).
122.
Dmitri G. Fedorov*, Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifs.
Physical Chemistry Chemical Physics 2024,
26(27),
18614-18628.
123.
Sainan Li; Wanchao Hou; Ying Wang; Ye Shi; Qingliang Li; Yuchi Zhang*; Duo Liu*; Chunming Liu, Comprehensive profiling of acetylcholinesterase inhibitors from fried centipede using activity-oriented online preparation technology.
Journal of Food Engineering 2024.
112171-112171.
124.
André G. H. Barbosa*, On the Spin-Coupled description of the pi system of the cyclopentadienyl anion.
Theoretical Chemistry Accounts 2024,
143(7).
125.
Zahra Badri; Cina Foroutan‐Nejad, On the aromaticity of actinide compounds.
Nature Reviews Chemistry 2024,
8(7),
551-560.
126.
Yingfeng Zhang*, Amesp: Atomic and molecular electronic structure program.
Electronic Structure 2024,
6(3),
037002-037002.
127.
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.
128.
Kahkasha Parveen; Srimanta Pakhira*, Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption.
New Journal of Chemistry 2024.
129.
Haifeng Xu; Jie Wang; Fengsong Fan; Zepeng Zhang; Deyin Zhang; Haoyang Wu; Zhirui Zhang; Aimin Chu; Baorui Jia; Enxiang Pu; Xuanhui Qu; Mingli Qin, Research on the Wetting and Spreading Mechanism of Active Filler Metal on Silicon Nitride Ceramics Based on Experiments and First-Principles Calculations.
2024.
130.
Kasimir P. Gregory; Erica J. Wanless; Grant B. Webber; Vincent S. J. Craig; Alister J. Page, A First-Principles Alternative to Empirical Solvent Parameters.
Physical Chemistry Chemical Physics 2024,
26(31),
20750-20759.
131.
Yutong Wang; Mingxuan Zhu; Guozhu Liu*, Initial pyrolysis of perhydroacenaphthene conformers: A multi-scale simulation and experimental analysis.
Journal of Analytical and Applied Pyrolysis 2024.
106627-106627.
132.
Andrés Lancheros; Subhadip Goswami; Ximena Zárate; Élodie Blanco; Eduardo Schott*; Joseph T. Hupp*, New Pillar-MOF with Nitrogen-Donor Sites for CO2 Adsorption.
Crystal Growth & Design 2024,
24(14),
5898-5905.
133.
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.
134.
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).
135.
Shan Li; Xin-Ru Peng; Chang-Wei Wang; Xiang Zhao; Jingshuang Dang; Jun Li, Confinement effects boosted oxygen reduction reactions inside FeN4-decorated carbon nanotubes.
Chem Catalysis 2024,
4(7),
101059-101059.
136.
Xinru Peng; Jiayao Li; Yakun Fan; Xubin Wang; Shiwei Yin; Changwei Wang; Yirong Mo, Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from the Potential Analysis and Valence Bond (VB) Computation.
Chemistry - A European Journal 2024.
137.
Xin Wang; Zhihao Niu; Qingzhong Li; Steve Scheiner, Strong Triel Bonds with Be as Electron Donor.
Inorganic Chemistry 2024.
138.
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).
139.
Valeria Bedoya; Vladimir Rodríguez; Luís Rincón; Cesar H. Zambrano; Luis E. Seijas; F. Javier Torres, KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.
Journal of Molecular Modeling 2024,
30(8).
140.
Elizete Ventura; Gessenildo Pereira Rodrigues; Ezequiel F. V. Leitão; Silmar A. do Monte*, Theoretical Study of an Authentic Hydrocarbon Ion Pair.
ACS Omega 2024,
9(32),
34981-34989.