Facet browsing currently unavailable
Page 1 of 1360 results
Sort by: relevance publication year
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 |
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 |
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 |
ASSOCIATION OF URACIL WITH Zn2+ AND THE HYDRATED Zn2+: A DFT INVESTIGATION JOURNAL ARTICLE published June 2007 in Journal of Theoretical and Computational Chemistry |
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) |
COMPUTATIONAL NICS AND 13C NMR ChARACTERIZATION OF SUBSTITUTION PATTERNS OF C60-nNn FULLERENES (n = 1–12) JOURNAL ARTICLE published May 2013 in Journal of Theoretical and Computational Chemistry |
DYNAMICS OF SIMPLE FLUIDS CONFINED IN CYLINDRICAL PORE: EFFECT OF PORE SIZE JOURNAL ARTICLE published March 2005 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 |
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 |
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 |
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 |
POSE SCALING: GEOMETRICAL ASSESSMENT OF LIGAND BINDING POSES JOURNAL ARTICLE published August 2008 in Journal of Theoretical and Computational Chemistry |
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 |