Search Results

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

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  29782 2865 Pages: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

  27770 3230 Pages: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

  27767 3216 Pages:185-200

• 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

  29128 3552 Pages: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

  29427 3257 Pages:1-10

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

  J. Chang, Y. Cheng & M. Fu

  2010-01-01

  25272 2665 Pages:243-252

• 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

  29133 2819 Pages:110-122

• 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

  28877 2946 Pages:164-171

• 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

  27192 2955 Pages:160-170

• 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

  33231 3016 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

  28453 3399 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

  28813 2908 Pages: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

  29525 2990 Pages:23-33

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

  Chunyuan Hou, Guoping Chai, Haijun Li

  2018-08-15

  29026 3390 Pages: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

  29553 3399 Pages:1-17

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

  X. F. Li, Z. L. Liu

  2012-03-01

  28908 3877 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

  26040 2571 Pages:262-272