Search Results

• Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide

  Haohao Zhang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen, Yanli Zeng

  2025-06-13

  5217 663 Pages:97-103 Open-access

• Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model

  Michael Dolg

  2025-06-13

  5090 634 Pages:161-170 Open-access

• Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2971 586 Pages:264-273

• Biological Activity, Hydrogen Bonding and Natural Bonding Orbital Analyses of 2-Fluoro L-Histidine: A Computational Study

  Ambrish K. Srivastava & Neeraj Misra

  2013-01-01

  29258 1976 Pages:328-341

• Excited-State Intramolecular Proton Transfer of HDI and HBF: Excited-State Hydrogen-Bonding Dynamics and Electronic Structures

  Mingzhen Zhang, Baiping Ren, Yi Wang & Changxin Zhao

  2013-01-01

  25629 1941 Pages:216-224

• Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

  Xinping Feng, You Xu, Jing Huang

  2025-06-13

  5213 688 Pages:152-160 Open-access

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25725 2225 Pages:37-45

• Effects of Different-Type Intermolecular Hydrogen Bonds on the Geometrical and Spectral Properties of 6-Aminocoumarin Clusters in Solution

  Dapeng Yang, Yonggang Yang & Yufang Liu

  2013-01-01

  25838 1924 Pages:205-215

• Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

  Dandan Wang & Guang-Jiu Zhao

  2013-01-01

  29927 2218 Pages:181-190