Search Results

• Revisiting the Photo-Induced Paternò-Büchi Reaction Mechanism by MS-CASPT2 Method

  Pengbo Gao, Jing Xie, Quansong Li

  2026-03-07

  559 169 Pages:54-62

  

• An Investigation of Electronic Nonadiabaticity in the D+HBr and H+DBr Reaction on New Diabatic Potential Energy Surfaces

  Ai‐Jie Zhang, Jian‐Feng Jia, Hai‐Shun Wu

  2013-02-06

  46745 3071 Pages:40-51

• Five New Ab Initio Potential Energy Surfaces for the O(3P,1D)+H2 System

  Pei‐Yu Zhang, Shuang‐Jiang Lv

  2013-02-06

  46225 3005 Pages:63-71

• 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

• Adsorption of Some Pteridine-Based Compounds on Fe (110) Surface and Potential for Corrosion Inhibition: Quantum Computations Molecular Dynamics Simulations

  Ekemini Ituen, Godstime Chuwkudike, Ubong Essien, Bright Daniel, Prince Micheal, Adebola Oyeniran, Muhammad Oshafu, Aduanya David, Udoinyang Inyang

  2025-12-08

  1844 232 Pages:361-371

• 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