Search Results

• Outperformance of CAM-B3LYP than M062X Density Functional in Mixed Transition of Local Excitation and Charge Transfer

  Jian Luo, Yan Liu

  2019-01-30

  30977 3362 Pages:39-41

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

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  29874 2890 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

  27869 3287 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

  27901 3254 Pages:185-200

• 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

  29758 3080 Pages:279-288

• 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

  30349 3318 Pages:18-21

• 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

  27916 3285 Pages:9-20

• 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

  28203 3100 Pages:49-58

• 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

  27154 2856 Pages:212-224

• 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

  27812 3118 Pages:187-196

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

  J. Chang, Y. Cheng & M. Fu

  2010-01-01

  25364 2693 Pages: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

  28899 2740 Pages: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

  29228 2847 Pages:110-122

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

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

  2014-05-01

  27632 3428 Pages:81-94

• 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

  28227 2520 Pages:177-184

• 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

  29219 3625 Pages:1-22

• 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

  31199 3639 Pages: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

  30686 3509 Pages:1-6

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

  Yong-He Deng

  2013-04-01

  29748 2915 Pages:64-71

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

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

  2018-08-15

  29522 3333 Pages:1-10

• 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

  28597 2977 Pages:289-300

• Dissociation of Cyclopropanone Molecule and Ion

  Jin-Yu Cui

  2014-05-01

  28816 2805 Pages: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

  28966 2969 Pages:164-171

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

  Yan-Hong Zhou & You-Lin Peng

  2010-01-01

  28039 2710 Pages:318-324

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

  Chun Zhang

  2014-05-01

  29836 2833 Pages:95-99

• 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

  28232 2869 Pages:297-307

• Optical and Electronic Properties of Organoboron Compounds in Solvent

  Yong Ding, Rui Li, Yue Gao, Jing Shan

  2017-08-01

  27585 2790 Pages:63-69