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DMol3

DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate… 
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Basis set (chemistry)COSMO Solvation ModelDensity functional theoryList of quantum chemistry and solid-state physics software

Papers overview

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2019
2019
Cyclic Voltammetry of Aqueous CoCl2 in the Presence of Ceftriaxone Disodium Salt (Cefs) at 298.65 K
Cyclic Voltammetry of Cobalt chloride with different concentrations was measured experimentally using DY2000 potentiostat. We… 
2018
2018
Multi-scale modelling of internal failure mechanism of SiC power MOSFETs
In recent years, silicon carbide (SiC) high-power devices have received widespread attention with the development of wide bandgap… 
2017
2017
An Adsorption Study of NO on Graphene and Graphene Oxides
The adsorption and oxidation of NO over GP and GOs experiment was performed in a fixed bed double tube type reactor. The… 
2015
2015
Use of COSMO-SAC to Determine the Activity Coefficient and Predict Phase Equilibrium of Binary Systems Involving Methanol, Glycerol and Water
With advances in computational chemistry, phase behavior predictions without any experimental data are becoming possible. Models… 
2014
2014
Structural and electronic properties of tungsten nanoclusters by DFT and basin-hopping calculations
The structural and electronic properties of small tungsten nanoclusters Wn (n = 2–16) were investigated by density functional… 
2008
2008
Reply to "Comments on 'Refinement of COSMO -SAC and the Applications'"
We agree that the mathematical formula for ΔG^(*res) in COSMO-SAC is equivalent to the expression for µ in COSMO-RS, and we… 
2007
2007
Dicarbonylrhodium(I) complexes of aminophenols and their catalytic carbonylation reaction
The complexes[Rh(CO)2ClL](1),where L =2-aminophenol(a),3-aminophenol(b)and 4-aminophenol (c), have been synthesized and… 
2006
2006
Oxidation of CO on various Fe2O3 surfaces: A Theoretical Study
Abstract 
Review
2001
Review
2001
DIVISION OF COMPUTERS IN CHEMISTRY ABSTRACTS
text not available. 52. FINGERPRINT ANALYSIS OF PROTEINS AND LIGANDS FOR HIGH-THROUGHPUT SCREENING. W. Todd Wipke, Zheng Yang… 
2000
2000
Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software
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