GEOMETRIC DIRECT MINIMIZATION OF HARTREE–FOCK CALCULATIONS INVOLVING OPEN SHELL WAVEFUNCTIONS WITH SPIN RESTRICTED ORBITALS

JOURNAL ARTICLE published October 2002 in Journal of Theoretical and Computational Chemistry

Authors: BARRY D. DUNIETZ | TROY VAN VOORHIS | MARTIN HEAD-GORDON

CHEMICAL REACTIONS IN THE O(¹D) + HCl SYSTEM II.

JOURNAL ARTICLE published October 2002 in Journal of Theoretical and Computational Chemistry

Authors: HIDEYUKI KAMISAKA | HIROKI NAKAMURA | SHINKOH NANBU | MUTSUMI AOYAGI | WENSHENG BIAN | KIYOSHI TANAKA

ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY

JOURNAL ARTICLE published December 2003 in Journal of Theoretical and Computational Chemistry

Authors: QIN WU | WEITAO YANG

Computational studies of the Mn₄/Ca cluster in photosystem II

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

Authors: Bernard Baituti

In silico modeling of aspalathin and nothofagin against SGLT2

JOURNAL ARTICLE published December 2015 in Journal of Theoretical and Computational Chemistry

Authors: Wei Liu | Huanjie Wang | Fancui Meng

Improving the classification performance with group lasso-based ranking method in high dimensional correlated data

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

Authors: Abhijeet R Patil | Bong-Jin Choi | Sangjin Kim

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

Quantifying electron transit in donor-bridge-acceptor systems using probabilistic confidence

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

Authors: Evan Curtin | Gloria Bazargan | Karl Sohlberg

THEORETICAL, EMPIRICAL AND EXPERIMENTAL ELECTRON AFFINITIES OF SF₆: SOLVING THE DENSITY FUNCTIONAL ENIGMA

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

Authors: A. F. JALBOUT | A. DE LEON | L. ADAMOWICZ | B. TRZASKOWSKI | E. C. M. CHEN | CHARLES HERDER | E. S. CHEN

Xanthine oxidoreductase inhibition – A review of computational aspect

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

Research funded by University of Texas System (P501103235)

Authors: Chao Dong | Milka Montes | Wael M. Al-Sawai

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

Stability differences in the NMR ensembles of amyloid β fibrils

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

Research funded by National Science Foundation (CHE-1266256) | Oklahoma Center for the Advancement of Science and Technology (HR14-129)

Authors: Erik J. Alred | Malachi Phillips | Manikanthan Bhavaraju | Ulrich H. E. Hansmann

DFT STUDY OF BOND ENERGIES AND ATTACHMENT SITES OF SAMPLE DIVALENT CATIONS (Mg²⁺, Ca²⁺, Zn²⁺) TO HISTIDINE IN THE GAS PHASE

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

Authors: ELHAM TAVASOLI | ALIREZA FATTAHI