Search Results

• Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study

  Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che & Kun Yang

  2018-10-09

  25869 2151 Pages:78-85

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

  Xinping Feng, You Xu, Jing Huang

  2025-06-13

  5031 585 Pages:152-160 Open-access

• 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

  25738 1892 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

  29775 2179 Pages:181-190

• First-Principles Investigation of Li+-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium

  Rui‐Feng Lu, An Li, Wei‐Qiao Deng

  2013-02-06

  46436 3022 Pages:27-39

• Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

  Guang-Yue Li, Yue-Hua Li, Hang Zhang, Guang-Hua Cui

  2013-02-06

  46110 3038 Pages:88-98

• 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

  25522 1910 Pages:216-224

• Polarity Effect of Solvents on Ground- and Excited-State Hydrogen Bonds

  Yu-Hui Liu & Sheng-Cheng Lan

  2013-01-01

  25167 1896 Pages:235-243

• 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

  29160 1928 Pages:328-341

• Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation

  Xu Zhang, Wei Li, Tianqi Wang, Xurong Cao, Lili Zhao

  2025-06-13

  4912 513 Pages:104-110 Open-access

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

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2792 463 Pages:264-273

• 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

  25605 2202 Pages:37-45

• Straightforward Stepwise Excited State Dual Proton Transfer Mechanism for 9-10-HBQ System

  Jin-Dou Huang, Jing-Yuan Wu, Hao Dong, Peng Song, Jin-Feng Zhao

  2017-05-01

  26664 3078 Pages:27-36

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7486 540 Pages:13-23 Open-access

• Theoretical Study on a Metal-Organic Framework Based on ${\rm \mu}$4-Oxo Tetrazinc Clusters: The Sorption Mechanism for Small Molecule

  Mingxing Zhang, Weihong Mi & Ce Hao

  2013-01-01

  25311 1832 Pages:269-281

• A TD-DFT Study on Fluorescent Chemosensor for Fluoride Anion Based on Dipyrrolyl Derivatives

  Cai-Yun Lv, Li-Juan Sun, Bing-Qiang Wang, Cai-Yun Zhang & Jian Zhang

  2013-01-01

  25484 1836 Pages:282-296

• The Velocity Gauge KFR Ionization Rates of H(2px), H(2py) and H(2pz) Atom in the Linear Polarized Laser Field

  Kun Fang, Jinfeng Zhao, Yongqing Li & Fengcai Ma

  2014-02-01

  37493 3599 Pages:9-21

• Surrounding Amino Acid Residues Effect on the Absorption Spectrum of Chlorophyll A: A Computational Study

  Songqiu Yang

  2022-05-18

  24396 1926 Pages:131-136

• Theoretical Confirmation of the Excited State Intramolecular Proton Transfer and Twisting Process of 1-Hydroxy-2-Acetonaphthone in Solution: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2018-08-15

  37082 3720 Pages:1-10

• Change in Energy of Intermolecular Hydrogen Bonds Upon Excitation of Coumarin 120 in Water: A Combined Time-dependent Density Functional Theory/Effective Fragment Potential Study

  Mariyappa Ramegowda

  2018-08-15

  25147 3223 Pages:18-33

• Theoretical Investigation on ESIPT Process of 3-(1,3-Benzothiazol-2-yl)-2-Hydroxynaphthalene-1-Carbaldehyde Chemosensor Between Polar and Non-Polar Solvent

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2015-03-01

  24429 2122 Pages:44-54

• A DFT/TDDFT Investigation on Intramolecular Proton Transfer of Bis(imino)isoindole

  Chi Ma, Hongsheng Zhai, Yonggang Yang & Yufang Liu

  2015-03-01

  25609 2062 Pages:55-65

• A DFT/TDDFT Investigation on the ESIPT Mechanism of a Novel Sensor BIP

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  28703 3429 Pages:9-23

• A Possible Attributions of Excited-State Process for PIP and PIP-c System in Methanol Solvent

  Peng Song & Jinfeng Zhao

  2017-05-01

  25808 3232 Pages:1-9

• Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

  Songqiu Yang

  2018-10-09

  25690 2037 Pages:63-67