THE H₂NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

JOURNAL ARTICLE published September 2007 in Journal of Theoretical and Computational Chemistry

Authors: ABRAHAM F. JALBOUT

THEORETICAL TRANSITION PROBABILITIES FOR THE $tilde{A}^{2}A_{1} -tilde{X}^{2}B_{1}$ SYSTEM OF H₂O⁺ AND D₂O⁺ AND RELATED FRANCK–CONDON FACTORS BASED ON GLOBAL POTENTIAL ENERGY SURFACES

JOURNAL ARTICLE published March 2005 in Journal of Theoretical and Computational Chemistry

Authors: IKUO TOKUE | KATSUYOSHI YAMASAKI | SATOSHI MINAMINO | SHINKOH NANBU

PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr–H BOND OF Cp₂ZrH₂: A DFT STUDY

JOURNAL ARTICLE published October 2008 in Journal of Theoretical and Computational Chemistry

Authors: XIAOJIAN KONG | SIWEI BI | XIAORAN ZHAO | QINGMING XIE | YANYUN ZHAO

ASSOCIATION OF URACIL WITH Zn²⁺ AND THE HYDRATED Zn²⁺: A DFT INVESTIGATION

JOURNAL ARTICLE published June 2007 in Journal of Theoretical and Computational Chemistry

Authors: NANA WANG | PING LI | YI HU | YUXIANG BU | WEIHUA WANG | XIAOYAN XIE

Quantum chemical calculations of thermodynamic and mechanical properties of the intermetallic phases in copper–scandium alloy

JOURNAL ARTICLE published November 2017 in Journal of Theoretical and Computational Chemistry

Research funded by the Key Fund Project of the National Science Foundation, People's Republic of China (51634004) | the Natural Science Foundation Guidance Plan of Liaoning Province (201602399) | the Science and Technology Project of Anshan (3983) | the Doctoral Scientific Research Foundation of Anshan Normal University (2015b04) | the National Science Foundation, People's Republic of China (51374128)

Authors: Zhen Zhao | Zhi Li | Linlin Lv

COMPUTATIONAL NICS AND ¹³C NMR ChARACTERIZATION OF SUBSTITUTION PATTERNS OF C_60-nN_n FULLERENES (n = 1–12)

JOURNAL ARTICLE published May 2013 in Journal of Theoretical and Computational Chemistry

Authors: MARYAM ANAFCHEH | REZA GHAFOURI | FERESHTEH NADERI

DYNAMICS OF SIMPLE FLUIDS CONFINED IN CYLINDRICAL PORE: EFFECT OF PORE SIZE

JOURNAL ARTICLE published March 2005 in Journal of Theoretical and Computational Chemistry

Authors: HYUNGJUN KIM | CHUL HEE CHO | EOK KYUN LEE

Theoretical investigations of structures and properties ofAuandSsubstituted poly (2,3-di-(4′-hydroxyphenyl)-1,4-phenylene ethynyl) at different electric field intensities

JOURNAL ARTICLE published June 2014 in Journal of Theoretical and Computational Chemistry

Authors: Jian Zhang | Li Guo

VIBRATIONALLY AVERAGED POTENTIAL ENERGY SURFACES AND PREDICTED INFRARED SPECTRA OF THE He–¹⁸O¹³C¹⁸O AND He–¹⁶O¹³C¹⁶O COMPLEXES

JOURNAL ARTICLE published August 2008 in Journal of Theoretical and Computational Chemistry

Authors: YALI CUI | HONG RAN | DAIQIAN XIE

POSITIONING OF Ftz–F1 DOMAIN AFFECTS ON THE ACTIVITY OF HUMAN LRH-1: MOLECULAR DYNAMICS STUDY ON HUMAN LRH-1-DNA COMPLEXES

JOURNAL ARTICLE published April 2012 in Journal of Theoretical and Computational Chemistry

Authors: SHUAI LI | LEI WU | HUI YU | XUEFENG GAO | ZHENGQIANG LI | XI ZHAO | XU-RI HUANG

Ab-initio binding of barnase–barstar with DelPhiForce steered Molecular Dynamics (DFMD) approach

JOURNAL ARTICLE published June 2020 in Journal of Theoretical and Computational Chemistry

Research funded by National Institute of General Medical Sciences (R01GM093937) | National Institute of General Medical Sciences (R01GM125639) | National Institute of General Medical Sciences (P20GM121342)

Authors: Mahesh Koirala | Emil Alexov

Macromolecular crowding effects in flexible polymer solutions

JOURNAL ARTICLE published May 2018 in Journal of Theoretical and Computational Chemistry

Research funded by Deutsche Forschungsgemeinschaft (EXC 1069)

Authors: Bibhab Bandhu Majumdar | Simon Ebbinghaus | Matthias Heyden

MOLECULAR DYNAMIC SIMULATION OF CARBOXYETHYL CHITOSAN: EFFECT OF TEMPERATURE, SALT CONCENTRATION AND pH

JOURNAL ARTICLE published January 2010 in Journal of Theoretical and Computational Chemistry

Authors: QIANG YIN | GE ZHOU | YAN-YAN LIU | QIN-JIAN YIN | JIAN-HUI LUO | BO JIANG

SEMI-EMPIRICAL STUDY OF A SUPRAMOLECULE SWITCH

JOURNAL ARTICLE published August 2009 in Journal of Theoretical and Computational Chemistry

Authors: LIN CHUN HUANG | JUN JIE HU | BING RUI LI

Coherent phase control of population transfer through ladder system in two laser pulses with ω and nω

JOURNAL ARTICLE published September 2016 in Journal of Theoretical and Computational Chemistry

Research funded by National Natural Science Foundation of China (11347012)

Authors: Ying-Yu Niu | Rong Wang | Ming-Hui Qiu | Jun-Ling Xiu

A study on the aromaticity and ring currents of dithienopyridines and dithienobenzene

JOURNAL ARTICLE published February 2018 in Journal of Theoretical and Computational Chemistry

Authors: Bi Xiao Yun | Ablikim Kerim

INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY

JOURNAL ARTICLE published August 2008 in Journal of Theoretical and Computational Chemistry

Authors: XUEFEI XU | RUIQIN ZHANG | ZEXING CAO | QIANER ZHANG

A SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION OF A ZWITTERIONIC GLYCINE IN AN EXPLICIT WATER ENVIRONMENT

JOURNAL ARTICLE published June 2013 in Journal of Theoretical and Computational Chemistry

Authors: Y. ZHAI | Y. L. ZHAO

POSE SCALING: GEOMETRICAL ASSESSMENT OF LIGAND BINDING POSES

JOURNAL ARTICLE published August 2008 in Journal of Theoretical and Computational Chemistry

Authors: SHIJUN ZHONG | ALEXANDER D. MACKERELL

Prediction of glass transition temperatures of polyacrylates from the structures of motion units

JOURNAL ARTICLE published March 2016 in Journal of Theoretical and Computational Chemistry

Authors: Xinliang Yu | Xianwei Huang