Search Results

• Theoretical Elaboration about Excited State Behaviors and Fluoride Anion Sensor Mechanism for 2-{[2-(2-Hydroxy-Phenyl)-1H-Benzoimidazo-5-yl]-Phenyl-Methylene} Malononitrile

  Jia Li, Xiaodong Li, Shibo Cheng, Peng Song & Jinfeng Zhao

  2018-10-04

  30494 3379 Pages:1-6

• Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method

  Jitendra Pathak, Vijay Narayan, Leena Sinha, Onkar Prasad

  2021-02-23

  27624 3219 Pages:95-105

• Revealing a New Mechanism Feature of F⁻+CH3Cl→Cl⁻+CH3F Reaction by Using Ab Initio Molecular Dynamics

  Yongfang Li, Dun-You Wang

  2018-07-10

  25656 2320 Pages:136-140

• Theoretical Investigation of Photoisomerization Mechanisms of N-Salicilydenemethylfurylamine (SMFA)

  Ai-Hua Gao, Meishan Wang

  2015-06-01

  27913 2558 Pages:83-91

• Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling

  Siyuan Liu, Hongsheng Zhai

  2022-06-15

  27532 2472 Pages:197-205

• Theoretical Study of the Stereo-Dynamics of the Reaction $H+CH→H_2+C(^1D)$

  Xing Li

  2021-02-23

  29681 2837 Pages:121-128

• Influence of Reactant Vibrational Excitation on Stereodynamics of C + NO → CN + O Reaction

  Qiang Wei

  2016-07-01

  28198 2460 Pages:96-103

• Quasiclassical Trajectory Study of the Stereodynamics for the Au + H2 (v=0, j=0) → AuH + H Reaction

  Guanygan Sha, Dahai Cheng, Changgong Meng

  2016-07-01

  27896 2665 Pages:87-95

• The Non-Adiabatic Stereodynamics Study for the Reaction of $Na(3s)+H_2→NaH (X^1Σ^+)+H$

  Dahai Cheng, Jiuchuang Yuan, Maodu Chen

  2016-07-01

  27753 2551 Pages:77-86

• Transport Properties of in-Plane $MoS_2$ Heterostructures from Lateral and Vertical Directions

  Mei Ge, Xiaoyan Guo, Junfeng Zhang

  2016-07-01

  28932 3179 Pages:33-41

• The Effects of Collision Energy and Isotope on Stereodynamics for the Reactions $O^++H_2/D_2/T_2$

  Yanjie Wang, Xinguo Liu, Hongzheng Li, Qi Li, Jiawu Chen, Qinggang Zhang

  2015-06-01

  27950 2533 Pages:254-262

• Theoretical Investigation of Mechanism for the Gas-Phase Reaction of OH Radical and Ethane

  Xiao-Ping Hu, Bing-Xing Wang, Ying Gao, Bing Yang

  2011-02-01

  26452 2542 Pages:225-233

• A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes

  Yarui Shi, Huiling Wei

  2022-06-15

  27975 2712 Pages:179-189

• The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations

  Donglin Li, Yufang Liu

  2022-06-15

  28781 2912 Pages:164-171

• Effects of the Reagent Rotational Excitation on the Stereodynamics of the Reaction $C(^3P)+CH(X^2\Pi)→C_2+H$

  Jia Liu, Meishan Wang, Aihua Gao, Chuanlu Yang, Xiaolin Sui, Zhenhua Gao

  2015-06-01

  27537 2541 Pages:129-136

• Effect of the Initial Rotational and Vibrational State on the Stereodynamics of $N(^4S)+O_2(X^3\sum^-_g)\rightarrow O(^3P)+NO(X^2\Pi)$ Reaction

  Hai-Liang Chen, Zhi-Hong Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma

  2015-06-01

  28218 2478 Pages:72-82

• First-Principles Investigations on the Structural, Electronic and Magnetic Properties of Cr-Doped $(ZnTe)_{12}$ Clusters

  Hong-Xia Chen

  2011-02-01

  25937 2533 Pages:262-272

• Theoretical Study on Stereodynamics of $H + NeH^+ (v=0, j=0) → NeH^ +H$ Reaction

  Zhenhua Gao, Meishan Wang, Zhen Wang

  2016-07-01

  27444 2388 Pages:104-114

• Quantum Dynamics Study of $H$ Exchange Reaction of $H'(^2S) + CH(X^2\Pi) → H(^2S) + CH'(X^2\Pi)$ and Isotope Reactions of $H(^2S)+CH(X^2\Pi)→C(^1D)+H_2(X^1\sum^+_g)$

  Yunhui Wang, Kaiming Deng, Ruifeng Lu

  2018-08-15

  28556 2946 Pages:11-22

• Effect of the Isotope Substitution on the Stereodynamics for $O+H(D)Br \rightarrow OH(D)+Br$ Reactions

  Hong Li, Bin Zheng, Ji-Qing Yin, Qing-Tian Meng

  2021-02-23

  27934 2933 Pages:114-121

• Theoretical Study on Spectroscopy and Molecular Constants of the Ground and Low-Lying Excited States of GeO Molecule

  Duo-Hui Huang, Ming-Jie Wan, Jun-Shen Yang, Qi-Long Cao, Hua-Feng Luo, Fan-Hou Wang

  2021-02-23

  28401 3074 Pages:301-310

• The Theoretical Research on the Chiral Transition of Ibuprofen Molecules under Isolated Conditions

  Zuo-Cheng Wang, Feng-Ge Liu, Li-Ping Wang, Hua Tong, Tian-Rong Yu, Li-Rong Dong

  2021-02-23

  28404 2890 Pages:289-300

• Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach

  Ambrish K. Srivastava, Anoop K. Pandey, Shashi K. Gangwar, Neeraj Misra

  2021-02-23

  29561 3005 Pages:279-288

• Synthesis and Luminescent Properties of a Novel Green-Emitting Iridium Complex

  Li-Ying Zhang, Jian-Hua Fu, Zhi-Qin Fan, Gang Lv, Xiu-Ying Liu

  2014-05-01

  28956 2605 Pages:247-253

• Structures, Stabilities and Electronic Properties of $MSn_{10} (M=Li, Be, B, Ca)$

  Yu-Jie Bai, Kai-Ming Deng, Jing-Ling Shao, Ning Xu

  2014-05-01

  29010 2779 Pages:217-230

• Density Functional Theory Study of the Catalytic Reaction of $N_2O(^1\sum)$ with $CO(^1\sum^+)$ by $Ni^+$

  Dong-Ping Chen, Ke Gai, Chao Kong, Yan-Xia Han, Li-Jie Hou, Bo-Wang Wu

  2014-05-01

  27731 3160 Pages:9-20

• Theoretical Investigation on the Interactions Between HRnCCH and $X(X=N_2, O_2, H_2O, NH_3)$

  Yu-Hua Han, Zheng-Wen Long, Bo Long, Chao-Yun Long, Shao-Hong Cai, Wei-Jun Zhang

  2012-03-01

  26463 2558 Pages:227-235