Search Results

• Properties of Spin Polarization State of Two-Electron System on Two-Dimensional Quantum Dots with Magnetic Field

  Wuyunqimuge, Wei Xin, Chao Han, Eerdunchaolu

  2014-05-01

  29634 2811 Pages:100-109

• Structural Stability and Electronic Structure of N- or C-Monodoped $TiO_2$ from First-Principles Calculations

  Chao-Hua Ma, Xin-Guo Ma, Cheng-Guo Li & Ling Miao

  2018-08-15

  27696 3727 Pages:78-86

• An Potential Energy Surface for the $O+O_2$ Reaction Using Neural Network Approach

  Wentao Li & Zhigang Sun

  2019-01-30

  29646 2857 Pages:25-27

• 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

  28603 3134 Pages:301-310

• Study on $H_3^+$ Formation by Synchrotron Radiation

  Qiang Zhang, Maoqi Cao, Xiaobin Shan, Yuquan Li, Zhenya Wang, Liusi Sheng

  2014-05-01

  27743 2562 Pages:148-155

• Can the Fluorescence Quantum Yield Be Enhanced by Introducing the Benzene Ring to the Blue Fluorescent Protein Chromophore?

  Bing Liu, Qi Wei, Ruihu Tao, Pengjie Gao, Panwang Zhou, Chaozhuo Liu & Li Zhao

  2019-01-30

  30244 3061 Pages:42-45

• Modulating N-H-Based Excited-State Intramolecular Proton Transfer by Different Electron-Donating/Withdrawing Substituents in 2-(2’-Aminophenyl)Benzothiazole Compounds

  Dapeng Yang, Guang Yang, Min Jia, Xiaoyan Song, Qiaoli Zhang & Tianjie Zhang

  2018-10-04

  30056 3487 Pages:17-20

• A Computational Perspective of the Competitive Decomposition and Isomerization of $CH_3OCHFO$ Radical

  Hari Ji Singh, Bhupesh Kumar Mishra

  2013-04-01

  29333 2942 Pages:210-224

• Rotation-Vibration Spectra for Ground State of NaH and Its Isotopes with Explicitly Multireference Configuration Interaction Method

  Xiao-ting Liu, Gui-ying Liang, Xiao-mei Zhang, Bing Yan

  2016-07-01

  28702 2753 Pages:125-134

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

  Siyuan Liu, Hongsheng Zhai

  2022-06-15

  27766 2551 Pages:197-205

• 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

  29653 3469 Pages:1-17

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

  Chun-Zao Zhang, Zhong-Quan Wang

  2011-02-01

  25716 2467 Pages:247-254

• Theoretical Raman and IR Spectra of Tegafur and Comparison of Molecular Electrostatic Potential Surfaces, Polarizability and Hyperpolarizability of Tegafur with 5-Fluoro-Uracil by Density Functional Theory

  Onkar Prasad, Leena Sinha & Naveen Kumar

  2010-01-01

  27216 2759 Pages:201-214

• Theoretical Insights into the Excited State Hydrogen Bond and ESIPT Reaction for 2-Amino-3-(2’-Benzoxazolyl)Quinoline and 2-Amino-3-(2’-Benzothiazolyl)-Quinoline

  Qiaoli Zhang, Guang Yang, Xiaoyan Song, Jinfeng Zhao & Dapeng Yang

  2018-10-04

  30591 3655 Pages:7-12

• Insights into the Fluoride Ions Response Mechanism for the Novel 2,2’:6’,2’’-Terpyridine Fluorescent Sensor

  Xuemei Lu, Yuchuan Zhai & Meixia Zhang

  2018-07-10

  27926 2847 Pages:169-172

• TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde

  Hui Li, Hang Yin, Xiaochun Liu, Ying Shi

  2016-07-01

  28900 2741 Pages:115-124

• 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

  29760 3080 Pages:279-288

• Quantum Chemical Studies on NiO Nanoclusters

  S. Sriram, R. Chandiramouli, D. Balamurugan, K. Ravichandran, A. Thayumanavan

  2013-04-01

  29291 3051 Pages:336-348

• DFT Studies on Configurations, Stabilities, and IR Spectra of Neutral Carbon Clusters

  Ping Li

  2012-03-01

  27180 2688 Pages:308-322

• 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

  27819 3282 Pages:95-105

• Spectra and Oscillator Strengths of $d$-$d$ and $d$-$p$ Transitions for Cobalt-Like $Cd^{21+}$ Ion

  Ming-Lun Chen, Chun-Yan Cao, Xin-Qin Zhang, Qin-Dong Gou, Xiu-Wen Xia, Rong Lu

  2011-02-01

  26123 2517 Pages:241-246

• Inverse Halogen Bonds Intermolecular Interactions

  Yan-Zhi Liu, Su-Rui Zhao, Xiao-Ning Dong, Kun Yuan, Hui-An Tang, Guo-Fang Zuo, Yuan-Cheng Zhu, Xin-Wen Liu

  2011-02-01

  26168 2537 Pages:234-240

• 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

  26654 2613 Pages:225-233

• 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

  27873 3291 Pages:51-57

• First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$

  Zhong-Liang Zeng, Guang Zheng, Xi-Cheng Wang, Kai-Hua He, Qi-Li Chen, Li Yu, Qing-Bo Wang

  2010-01-01

  28231 2520 Pages:177-184

• Collisional Rate Parameters for the $1s_4$ Energy Level of Neon 638.3 nm and 650.7 nm Transitions from the Analyses of the Time-Dependent Optogalvanic Signals

  Xianming L. Han, Haridass Chandran & Prabhakar Misra

  2010-01-01

  28347 2675 Pages:118-125