Search Results

• 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

  28222 2865 Pages:297-307

• 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

  28340 2751 Pages:55-62

• 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

  30050 3479 Pages:17-20

• 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

  28384 2711 Pages:64-76

• Investigating Spectral Red Shift Mechanism of Fluorescent Chromophores Using Time-Dependent Density Functional Theory

  Pei-Li Zhao, Huan Lou, Jing-Bin Xu, Jian Song

  2022-06-15

  27730 2868 Pages:206-214

• A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes

  Yarui Shi, Huiling Wei

  2022-06-15

  28175 2768 Pages:179-189

• Theoretical Study on Two-Photon Absorption Properties of a Zinc Ion Probe Based on ICT Mechanism: Effects of Coordination Mode

  Meiyu Zhu, Jun Song, Ke Zhao

  2018-07-10

  25976 2658 Pages:152-156

• First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$

  Li-Jin Luo, Chong-Gui Zhong, Jing-Huai Fang, Peng-Xia Zhou, Yong-Lin Zhao, Xue-Fan Jiang

  2011-02-01

  33327 3050 Pages:368-376

• Elastic and Optical Properties of $CeO_2$ via First-Principles Calculations

  Li-Li Sun, Yan Cheng & Guang-Fu Ji

  2010-01-01

  28540 3429 Pages:143-151

• The Compression Behaviors of Zirconium from the First-Principle Calculations

  Lin Huang, Xiao-Li Yuan, Shou-Xin Cui, Dong-Qing Wei

  2013-04-01

  28904 2935 Pages:269-279

• The Effect of External Electric Field on AlH Radical

  Dong-Lan Wu, Bin Tan, Hui-Jun Wan, Yu-Feng Wen, An-Dong Xie

  2021-02-23

  27787 2881 Pages:324-330

• Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$

  Saurabh Pandey, Ambrish Kumar Srivastava, Anoop Pandey, Neeraj Misra

  2014-05-01

  29485 3014 Pages:231-237

• 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

  29195 2825 Pages:217-230

• Pressure Induced Phase Transition and Superconducting Properties of PtH and IrH: A First Principles Study

  G. Sudhapriyanga, A. T. Asvinimeenaatci, R. Rajeswarapalanichamy, K. Iyakutti

  2014-05-01

  28407 3349 Pages:64-80

• First-Principles Study on Structural, Electronic and Elastic Property of ZnS Nanotubes

  Jian-Ming Xie

  2013-04-01

  27186 2690 Pages:375-382

• A New Global Search for the Ground State Structure of Small Cluster: Application to S6

  Ming-Bang Lv, Yan Cheng, Yi Zhao, Min Fu

  2013-04-01

  28049 2802 Pages:357-366

• Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

  A. T. Asvini Meenaatci, R. Rajeswarapalanichamy & K. Iyakutti

  2013-04-01

  29468 3421 Pages:321-335

• 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

  29647 3451 Pages:1-17

• Thermodynamic Properties of $Zr_2Al$ Under High Pressure from First-Principles Calculations

  X. L. Yuan, D. Q. Wei, Y. Cheng, Q. M. Zhang, Z. Z. Gong

  2021-02-23

  27284 2978 Pages:160-170

• First-Principles Investigations of Structural and Electronic Properties of Niobium Nitrides under Pressures

  X. F. Li, Z. L. Liu

  2012-03-01

  29000 3941 Pages:78-88

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

  Hong-Xia Chen

  2011-02-01

  26118 2591 Pages:262-272

• 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

  26645 2606 Pages:225-233

• First-Principle Study of $Au_nSc_m (n=1-7,m=1,2)$ Clusters

  Gui-Xian Ge, Hong-Xia Yan, Qun Jing, Hai-Bin Cao, Jian-Jun Zhang

  2021-02-23

  27298 2944 Pages:129-142

• 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

  27208 2752 Pages:201-214

• Structures and Elastic Properties of Crystalline and Amorphous $BC_2N$ Solids

  Chun-Qiang Zhuang, Xue Jiang, Ji-Jun Zhao, Xin Jiang

  2010-01-01

  28974 2865 Pages:126-133

• First-Principles Study of Electronic Structure and Optical Properties of the $LaAlO_3/SrTiO_3$ Interfaces

  M. J. Tang, S. Q. Yang, T. H. Liang, Q. X. Yang, K. Liu

  2013-04-01

  29677 3073 Pages:280-286

• 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

  27919 2839 Pages:169-172