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• Full Atomic Theory of Cold Fusion

  Qing-Quan Gou

  2018-08-15

  28944 4326 Pages:87-92

• 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

  29216 3619 Pages:1-22

• 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 3461 Pages:1-17

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

  Chun Zhang

  2014-05-01

  29833 2829 Pages:95-99

• Molecular Theory Investigates the Switching of Mixed Brushes

  Xin-Jun Zhao, Guo-Liang Zhang

  2014-05-01

  28382 2568 Pages:139-147

• 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

  28896 2739 Pages:115-124

• 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

  27150 2854 Pages:212-224

• Entangled Trajectory Molecular Dynamics Theory for the Collinear $H+H_2$ Reaction

  Lifei Wang, Feng Xu, Yujun Zheng

  2014-05-01

  29228 3632 Pages:21-25

• 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

  27863 3287 Pages:51-57

• Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices

  Xiao-Xiao Fu, Zong-Liang Li

  2021-02-23

  27943 3518 Pages:106-113

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

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

  2018-08-15

  29519 3326 Pages:1-10

• 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

  27210 2755 Pages:201-214

• A Theoretical Study about Three Organic Semiconductor Based on Oligothiophenes

  Yarui Shi, Huiling Wei

  2022-06-15

  28177 2768 Pages:179-189

• 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

  30340 3311 Pages:18-21

• The Photoassociation Reaction of Ultracold Atoms

  Yu Wang, Qing-Tian Meng

  2015-06-01

  28811 3034 Pages:234-242

• 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

  29621 3051 Pages:23-33

• 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

  31194 3635 Pages:13-16

• 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

  25977 2659 Pages:152-156

• 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

  28592 2972 Pages:289-300

• 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

  28963 2968 Pages:164-171

• 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

  29197 2826 Pages:217-230

• 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

  27788 2885 Pages:324-330

• ESIPT of 1-[N-(2-Pyridyl) Aminomethylidene]-2(1H)-Naphtalenone: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2022-06-15

  27749 2495 Pages:215-224

• 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

  28054 2802 Pages:357-366

• Theoretical Study on the Interaction Potential and Bound States of the Ne-Beh Complex

  Chun-Zao Zhang, Zhong-Quan Wang

  2011-02-01

  25710 2460 Pages:247-254

• The Potential Energy Curves and Spectral Constants of $Si_2N$

  Xiaoqin Han, Xiajie Xiao

  2022-06-15

  28519 2616 Pages:172-178

• Ab Initio Study of Spectroscopic Constants and Anharmonic Force Field of Hypochlorous Acid $HO^{35}Cl$

  Junjie Liu, Meishan Wang, jing Li, Meizhong Ma, Chuanlu Yang

  2015-06-01

  29020 2660 Pages:103-112