Search Results

• 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

  DOI:10.4208/jams.072015.082315a

  27742 2873 pp. 206-214

• 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

  DOI:10.4208/jams.021911.041411a

  33333 3055 pp. 368-376

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

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

  2010-01-01

  DOI:10.4208/jams.081109.091809a

  28552 3434 pp. 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

  DOI:10.4208/jams.082712.092912a

  28916 2943 pp. 269-279

• An Investigation of Excited-State Intramolecular Proton Transfer Mechanism of New Chromophore

  Yanling Cui, Pengyu Li, Jing Wang, Peng Song, Lixin Xia

  2018-08-15

  DOI:10.4208/jams.100314.010115a

  29624 3063 pp. 23-33

• 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

  DOI:10.4208/jams.050514.071814a

  27796 2890 pp. 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

  DOI:10.4208/jams.040214.062114a

  29493 3018 pp. 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

  DOI:10.4208/jams.030114.052814a

  29201 2830 pp. 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

  DOI:10.4208/jams.041313.062213a

  28414 3367 pp. 64-80

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

  Jian-Ming Xie

  2013-04-01

  DOI:10.4208/jams.111412.011413a

  27197 2694 pp. 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

  DOI:10.4208/jams.072512.092112a

  28060 2803 pp. 357-366

• Solvent Effects on One- and Two-Photon Optical Properties of a Novel 2, 2':6', 2''-Terpyridine-Based Chromophore

  Hong-Juan Ding, Jie Sun, Yu-Jin Zhang, Chuan-Kui Wang

  2013-04-01

  DOI:10.4208/jams.082012.091512a

  29061 3226 pp. 349-356

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

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

  2013-04-01

  DOI:10.4208/jams.121012.012013a

  29480 3425 pp. 321-335

• Antioxidative Mechanism and Anisotropic Charge Transport Properties of Mangiferin: A Theoretical Study

  Chunyuan Hou, Guoping Chai, Haijun Li

  2018-08-15

  DOI:10.4208/jams.122214.022515a

  29125 3459 pp. 34-51

• 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

  DOI:10.4208/jams.012712.031412a

  29653 3469 pp. 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

  DOI:10.4208/jams.071011.080511a

  27291 2984 pp. 160-170

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

  X. F. Li, Z. L. Liu

  2012-03-01

  DOI:10.4208/jams.040911.050711a

  29008 3947 pp. 78-88

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

  Hong-Xia Chen

  2011-02-01

  DOI:10.4208/jams.100210.102510a

  26128 2598 pp. 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

  DOI:10.4208/jams.122810.011811a

  26654 2613 pp. 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

  DOI:10.4208/jams.091010.101510a

  27308 2950 pp. 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

  DOI:10.4208/jams.032510.042010a

  27216 2759 pp. 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

  DOI:10.4208/jams.020210.022310a

  28988 2870 pp. 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

  DOI:10.4208/jams.091012.100312a

  29687 3082 pp. 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

  DOI:10.4208/jams.101817.112917a

  27926 2847 pp. 169-172

• 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

  DOI:10.4208/jams.112317.122817a

  27800 2665 pp. 127-130

• 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

  DOI:10.4208/jams.072817.092017a

  28348 2755 pp. 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

  DOI:10.4208/jams.030618.051518a

  30056 3487 pp. 17-20