Search Results

• A Theoretical Analysis of the Nonadiabatic Photodissociation of HF and DF Molecules: Fine-Structure Distributions of the $F(^2P_J)$ Product

  Yuan-Jun Li, Pei-Yu Zhang, Ke-Li Han

  2018-08-15

  28110 3330 Pages:18-40

• Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman),UV-Vis Spectra, First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 2,6-Dichloropyrazine by Ab Initio HF and Density Functional Method

  M. V. S. Prasad, N. Udaya Sri, A. Veeraiah, V. Veeraiah, K. Chaitanya

  2013-04-01

  29445 3339 Pages:1-17

• Theoretical Study of Transition Metal Oxide Clusters ($TM_nO_m$) [(TM-Pd, Rh, Ru) and ($n, m =1, 2)$]

  Apoorva Dwivedi, Neeraj Misra

  2012-03-01

  28026 2796 Pages:297-307

• Tight-Binding Calculation of Growth Mechanism of Graphene on Ni(111) Surface

  Chen Zhou, Jing Hu, Yuan Tian, Qian-Ying Zhao, Ling Miu, Jian-Jun Jiang

  2012-03-01

  26508 2808 Pages:270-278

• Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices

  Xiao-Xiao Fu, Zong-Liang Li

  2021-02-23

  27762 3452 Pages:106-113

• The Synthesis, Structural Characterization and Superconductivity of $FeSe_x$ with $0.80 \leq x \leq 1.20$

  Xiao-Li Shen

  2012-03-01

  28582 4270 Pages:89-94

• Properties and Phase Transitions of the Solid $\beta$-HMX: Different Force Fields

  Shuo Liu, Jing Chang, Dong-Qing Wei, Xiang-Rong Chen, Qing-Ming Zhang, Zi-Zheng Gong, Guang-Fu Ji, Yong-Xin Guo

  2012-03-01

  28621 3528 Pages:41-48

• Elastic Properties and Phonon Dispersion of bcc Vanadium under Pressure from First Principles

  L.-Q. Zhang, Y. Cheng, Z.-W. Niu

  2014-05-01

  27395 3222 Pages:81-94

• Theoretical Study on the Interaction Potential and Bound States of the Ne-Beh Complex

  Chun-Zao Zhang, Zhong-Quan Wang

  2011-02-01

  123 85 Pages:247-254

• 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

• Electronic Structure, Electric Moments and Vibrational Analysis of 3-(2-Methoxyphenoxy) Propane-1,2-Diol by Ab Initio and Density Functional Theory

  Leena Sinha, Amarendra Kumar, Vijay Narayan, Rajesh K. Srivastava, Onkar Prasad

  2011-02-01

  26948 2796 Pages:212-224

• Theoretical Studies of Partition Functions of Flue Gas $SO_2$-Isotope

  Dong-Lan Wu, An-Dong Xie, Hui-Jun Wan

  2021-02-23

  26214 2652 Pages:170-178

• DFT and TD-DFT Studies on a Schiff Base Containing Phenylalanine Derived from Curcumin

  Ping Deng, Hai-Dong Zhang, Jun-Hao Jiang, Qi-Hua Jiang

  2018-08-15

  27669 3165 Pages:51-57

• The Coulomb Attraction in Hydrogen May Not Be of Long Range

  Cheng-Gang Gu

  2010-01-01

  27451 2641 Pages:325-336

• First-Principles Calculations of Thermodynamic Properties of Superhard Orthorhombic $\beta-BC_2N$

  J. Chang, Y. Cheng & M. Fu

  2010-01-01

  25192 2629 Pages:243-252

• Density Functional Theory Study of Electronic Structures in Lithium Silicates: $Li_2SiO_3$ and $Li_4SiO_4$

  Tao Tang & De-Li Luo

  2010-01-01

  27654 3161 Pages:185-200

• Rotational Structure of Weakly Bound Molecular Ions

  Mikhail Lemeshko & Bretislav Friedrich

  2018-08-15

  28461 3538 Pages:41-47

• Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman), First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 3,5-Dimethylbenzophenone by Ab Initio HF and Density Functional Method

  K. Chaitanya, C. Santhamma, K. V. Prasad, V. Veeraiah

  2012-03-01

  29035 3480 Pages:1-22

• A Novel Imprinted Electrochemical Sensor for Dopamine Determination Based on Electron Conductivity Enhanced by Ferrocenyl Chalcone Derivative Film

  Liming Chen, Defang Liu & Caixia Wang

  2019-04-09

  121 84 Pages:58-61

• Theoretical Investigation on the Antioxidant Activity of p-Cresol and Its Derivatives: Effects of Propenyl Group and Solvents

  Chaofan Sun, Huifang Zhao, Xiaochun Liu, Hang Yin & Ying Shi

  2018-10-04

  30966 3493 Pages:13-16

• Theoretical and Experimental Study of Surface-Enhanced Raman Scattering of 4,4'-Bipyridine Molecule on Graphene

  Yong Ma, Shengyu Wang, Zhen Li, Wei Hu, Shouzhen Jiang, Xiuneng Song, Chuankui Wang

  2018-07-10

  27595 2574 Pages:127-130

• In Situ Measurement and Monitoring of Diphenyl Disulfide in Ethanol Solution by SERS

  Shiwei Wu, Yu liu, Jing Wang, Caiqing Ma, Yao Zhang, Lixin Xia

  2017-08-01

  28086 2561 Pages:84-87

• Accurate Ab Initio-Based Potential Energy Curve and Spectroscopic Properties of NO(X2Π) via Extrapolation to the Complete Basis Set Limit

  H.Y. Ma , L. Guo , Q. Guo & Y. Q. Li

  2017-08-01

  27686 2709 Pages:75-83

• External Electric Field-Dependent Photoinduced Electron Transfer of Oligonaphthofurans-PC70BM in BJH Solar Cell

  Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, Peng Song

  2017-08-01

  28161 2674 Pages:55-62

• Effect of Gate Width on High Harmonic Generation from Polarization Gating Pulse with Longer Pulse Duration

  Gao Chen

  2017-08-01

  28899 3002 Pages:26-30

• Non-Sequential Double Ionization of $CO_2$ Molecule and Kr Atom in Linearly Polarized Laser Fields

  Kaili Song, Yanrong Tian, Shuai Ben, Tongtong Xu, Hongdan Zhang, Xue-Shen Liu, Jing Guo

  2017-08-01

  30682 3346 Pages:1-4

• External Electric Field Dependent Photoinduced Charge Transfer in Donor-PC71BM System for an Organic Solar Cell

  Xiaoling Fu, Qiao Zhou, Yong Ding, Peng Song, Fengcai Ma

  2016-07-01

  28195 2651 Pages:64-76