Facet browsing currently unavailable
Page 1 of 1360 results
Sort by: relevance publication year
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 |
CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM II. JOURNAL ARTICLE published October 2002 in Journal of Theoretical and Computational Chemistry |
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 |
Computational studies of the Mn4/Ca cluster in photosystem II JOURNAL ARTICLE published February 2018 in Journal of Theoretical and Computational Chemistry |
In silico modeling of aspalathin and nothofagin against SGLT2 JOURNAL ARTICLE published December 2015 in Journal of Theoretical and Computational Chemistry |
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 |
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 |
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 |
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 |
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) |
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) |
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 |
Quantifying electron transit in donor-bridge-acceptor systems using probabilistic confidence JOURNAL ARTICLE published November 2018 in Journal of Theoretical and Computational Chemistry |
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 |
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) |
SEMI-EMPIRICAL STUDY OF A SUPRAMOLECULE SWITCH JOURNAL ARTICLE published August 2009 in Journal of Theoretical and Computational Chemistry |
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) |
A study on the aromaticity and ring currents of dithienopyridines and dithienobenzene JOURNAL ARTICLE published February 2018 in Journal of Theoretical and Computational Chemistry |
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) |
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 |