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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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Related topics
Related topics
4 relations
Basis set (chemistry)
COSMO Solvation Model
Density functional theory
List of quantum chemistry and solid-state physics software
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
An Adsorption Study of NO on Graphene and Graphene Oxides
Fei Shi
,
Bao-min Sun
,
Yang Wang
,
Weiliang Cheng
,
Z. Bao
2017
Corpus ID: 55874307
The adsorption and oxidation of NO over GP and GOs experiment was performed in a fixed bed double tube type reactor. The…
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2017
2017
A First Principle Study on the Adsorption of Benzoic Acid onto the (6, 6) and (5, 5) Armchair Single-Walled Carbon Nanotubes
N. Mahani
,
A. Amiri
,
Nagmeh Noroozmahani
2017
Corpus ID: 27783747
Benzoic acid (BA) is the typical aromatic monocarboxylic acid often found in domestic and industrial wastewaters. Single-walled…
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2017
2017
A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery
N. Mahani
2017
Corpus ID: 56036161
First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and…
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2017
2017
Tapping electronic properties of amide porous polymer to promote selective oxidation reactions
Rajiv Khatioda
,
Dhrubajyoti Talukdar
,
B. Sarma
2017
Corpus ID: 103981749
Covalent organic framework materials are crystalline polymers with periodic ordering of organic building blocks and/or linkers…
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2015
2015
Use of COSMO-SAC to Determine the Activity Coefficient and Predict Phase Equilibrium of Binary Systems Involving Methanol, Glycerol and Water
D. Borghi
,
C. Abreu
,
R. Guirardello
2015
Corpus ID: 56076221
With advances in computational chemistry, phase behavior predictions without any experimental data are becoming possible. Models…
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Review
2014
Review
2014
Herramientas mecano-cuánticas basadas en DFT para el estudio de moléculas y materiales en Materials Studio 7.0
Javier Ramos
2014
Corpus ID: 193520896
El objetivo de este webinar es introducir en las caracteristicas fundamentales de los modulos DMOL3, CASTEP y ONETEP basados en…
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2010
2010
Estudo teórico das propriedades estruturais, eletrônicas e vibracionais de pontos quânticos de silício e grafeno e cálculos no formalismo DFT aplicados a cristais de ácido úrico
Agmael Mendonça Silva
2010
Corpus ID: 182037389
Com a finalidade do desenvolvimentos de novos nanodispositivos, ha um grande interesse em conhecer as propriedades eletronicas de…
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2008
2008
Reply to "Comments on 'Refinement of COSMO -SAC and the Applications'"
S. Sandler
,
Shu Wang
,
Shiang‐Tai Lin
,
W. Goddard
2008
Corpus ID: 18173434
We agree that the mathematical formula for ΔG^(*res) in COSMO-SAC is equivalent to the expression for µ in COSMO-RS, and we…
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2006
2006
Oxidation of CO on various Fe2O3 surfaces: A Theoretical Study
A. Kandalam
,
P. Jena
,
S. Khanna
,
B. Chatterjee
,
B. Reddy
2006
Corpus ID: 92824815
Abstract
Review
2001
Review
2001
DIVISION OF COMPUTERS IN CHEMISTRY ABSTRACTS
B. Bursten
,
Michele L. Goodbread
,
+6 authors
Hui Li
2001
Corpus ID: 51842775
text not available. 52. FINGERPRINT ANALYSIS OF PROTEINS AND LIGANDS FOR HIGH-THROUGHPUT SCREENING. W. Todd Wipke, Zheng Yang…
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