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Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-)) 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5590-5598
Authors:  Wang, YT;  Han, CC;  Fei, ZJ;  Dong, CW;  Liu, HT
View  |  Adobe PDF(3267Kb)  |  Favorite  |  View/Download:6/1  |  Submit date:2021/09/06
QUADRATIC CONFIGURATION-INTERACTION  GENERALIZED GRADIENT APPROXIMATION  VAPOR-PHASE HYDROCHLORINATION  CATALYTIC-ACTIVITY  CO OXIDATION  PHOTOELECTRON-SPECTROSCOPY  DENSITY FUNCTIONALS  AEROBIC OXIDATION  CARBON-DIOXIDE  BASIS-SETS  
Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx- and UOx (x=3-5) 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 7, 页码: 1084—1096
Authors:  Su, J;  Li, WL;  Lopez, GV;  Jian, T;  Cao, GJ;  Li, WL;  Schwarz, WHE;  Wang, LS;  Li, J;  Li, J (reprint author), Tsinghua Univ, Dept Chem, Minist Educ, Beijing 100084, Peoples R China.;  Li, J (reprint author), Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China.;  Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.;  Schwarz, WHE (reprint author), Univ Siegen, Phys & Theoret Chem, D-57068 Siegen, Germany.
View  |  Adobe PDF(1723Kb)  |  Favorite  |  View/Download:145/12  |  Submit date:2016/09/12
Relativistic Quantum-chemistry  Kohn-sham Orbitals  Infrared-spectra  Basis-sets  Gas-phase  Valence Indexes  Wave-functions  Photoelectron-spectroscopy  Excitation-energies  Spin-orbit  
Structure of the Submonolayer of Ethanol Adsorption on a Vapor/Fused Silica Interface Studied with Sum Frequency Vibrational Spectroscopy 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 期号: 19, 页码: 4573—4580
Authors:  Xu, HJ;  Zhang, DH;  Hu, J;  Tian, CS;  Shen, YR
View  |  Adobe PDF(1475Kb)  |  Favorite  |  View/Download:112/29  |  Submit date:2015/12/09
Generation Spectroscopy  Molecular Adsorption  Liquid Interfaces  Nonlinear Optics  Water Interfaces  Silanol Groups  Sfg-vs  Surfaces  Phase  Spectra