Search Results

• Density Functional Theory Study of Hydrogenated $MAl_{12}$ $(M = Al,Li,Na,K)$ Clusters

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  DOI:10.4208/jams.032012.042812a

  29877 2892 pp. 129-137

• 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

  DOI:10.4208/jams.081910.092010a

  27873 3291 pp. 51-57

• 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

  DOI:10.4208/jams.110609.113009a

  27906 3255 pp. 185-200

• 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

  DOI:10.4208/jams.031313.062013a

  27919 3288 pp. 9-20

• 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

  DOI:10.4208/jams.012111.022311a

  27157 2857 pp. 212-224

• Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory

  Chun Zhang

  2014-05-01

  DOI:10.4208/jams.111813.120613a

  29840 2835 pp. 95-99

• High-Order-Harmonic Generation and Ionization from H2 by Time-Dependent Density-Functional Theory

  Shushan Zhou, Jing Guo, Jigen Chen, Yujun Yang

  2017-08-01

  DOI:10.4208/jams.050617.061617a

  30354 3319 pp. 18-21

• Density Functional Study on the Structural, Frontier Orbital, Electronic, and Magnetic Properties of the Transitional Metal Clusters $Pd_5(CO)_n$ $(n=1$ to $6)$

  Chun-Mei Tang, Hui Wang, Wei-Hua Zhu, Ming-Yi Liu, Ai-Mei Zhang, Jiang-Feng Gong, Hua Zou, Wei Guo

  2013-04-01

  DOI:10.4208/jams.031112.042212a

  28213 3103 pp. 49-58

• Structural, Vibrational and Electronic Properties of Small Group IV Oxide Clusters in Lower and Higher Spin State: A DFT Study

  Neeraj Misra, Apoorva Dwivedi, Anoop Kumar Pandey

  2012-03-01

  DOI:10.4208/jams.052511.070411a

  27814 3119 pp. 187-196

• 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

  DOI:10.4208/jams.022214.041814a

  29760 3080 pp. 279-288

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

  J. Chang, Y. Cheng & M. Fu

  2010-01-01

  DOI:10.4208/jams.012410.031810a

  25370 2694 pp. 243-252

• 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

  DOI:10.4208/jams.022016.041016a

  28900 2741 pp. 115-124

• First-Principles Calculations of the Electronic Structures and Optical Properties of Mg- and Sr-Doped $CaF_2$

  Fang Peng, Yu-Feng Peng, Guang Zheng, Cong-Cong Zhai

  2014-05-01

  DOI:10.4208/jams.072813.091013a

  29231 2849 pp. 110-122

• 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

  DOI:10.4208/jams.110809.112909a

  28231 2520 pp. 177-184

• 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

  DOI:10.4208/jams.050818.072418a

  31201 3644 pp. 13-16

• 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

  DOI:10.4208/jams.011818.042318a

  30687 3513 pp. 1-6

• 24R-Type LPSO Microstructure of the Novel Mg-Y-Zn Alloy

  Yong-He Deng

  2013-04-01

  DOI:10.4208/jams.031112.042312a

  29750 2916 pp. 64-71

• 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

  DOI:10.4208/jams.022514.031414a

  28599 2978 pp. 289-300

• Conductance of Carbon Atomic Wire in the Environment of $H_2O$ Molecules

  Yan-Hong Zhou & You-Lin Peng

  2010-01-01

  DOI:10.4208/jams.052010.062610a

  28042 2711 pp. 318-324

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

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

  2014-05-01

  DOI:10.4208/jams.072513.101413a

  27636 3436 pp. 81-94

• 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

• 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

  DOI:10.4208/jams.042611.051411a

  29223 3628 pp. 1-22

• Sulfoxides as Response Elements for Fluorescent Chemosensors: Does It Work?

  Jun-Sheng Chen, Li Zhao, Yang Yang, Tian-Shu Chu

  2018-08-15

  DOI:10.4208/jams.120214.013115a

  29523 3334 pp. 1-10

• Dissociation of Cyclopropanone Molecule and Ion

  Jin-Yu Cui

  2014-05-01

  DOI:10.4208/jams.103113.010214a

  28820 2806 pp. 132-138

• 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

  DOI:10.4208/jams.072215.082315a

  28970 2970 pp. 164-171

• 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

• 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