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Computational chemistry
Known as:
Compchem
, Computer Aided Chemistry
, History of computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical…
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50 relations
Amidicity
Artificial chemistry
Basis set (chemistry)
BindingDB
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2008
2008
INTERNAL TEST SET (ITS) METHOD: A NEW CROSS-VALIDATION TECHNIQUE TO ASSESS THE PREDICTIVE CAPABILITY OF QSAR MODELS. APPLICATION TO A BENCHMARK SET OF STEROIDS
E. Besalú
,
L. Vera
2008
Corpus ID: 52228723
A new internal cross-validation method is presented for assessing the true predictive capability of QSAR models. The test is…
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2007
2007
Electroactive polymers as artificial muscles
Y. Bar-Cohen
2007
Corpus ID: 140124323
The potential for developing actuators with performance characteristics that rival that of muscle is increasingly becoming…
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2005
2005
Towards data integration for computational chemistry
P. Couch
,
P. Sherwood
,
+6 authors
Peter Murray-Rust
2005
Corpus ID: 14773691
Increasingly, understanding complex problems in computational chemistry requires the use of several applications as components…
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Review
2005
Review
2005
Ruthenium Complexes Bearing N-Heterocyclic Carbene (NHC) Ligands
V. Drǎgutan
,
I. Dragutan
,
A. Demonceau
2005
Corpus ID: 97488247
A review of recently published aspects on ruthenium complexes with nucleophilic N-heterocyclic carbene (NHC) ligands is presented…
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2001
2001
Ionized Phenol and Its Isomers in the Gas Phase
H. Le
,
R. Flammang
,
P. Gerbaux
,
G. Bouchoux
,
M. Nguyen
2001
Corpus ID: 38791572
Protonated 4-bromophenol and 4-bromoanisole produced by methane chemical ionization are found to easily be dehalogenated upon…
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1999
1999
Multichromophoric Cyclodextrins. 6. Investigation of Excitation Energy Hopping by Monte-Carlo Simulations and Time-Resolved Fluorescence Anisotropy
M. Berberan-Santos
,
P. Choppinet
,
A. Fedorov
,
A. L. Jullien
,
B. Valeur
1999
Corpus ID: 54023906
Excitation energy transport in several β-cyclodextrins containing seven appended chromophores was studied theoretically and…
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1997
1997
Atomistic simulation of interfaces in materials: theory and applications
I. Yarovsky
1997
Corpus ID: 56360666
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in…
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1995
1995
AB INITIO LOCALIZED CHARGE DISTRIBUTIONS : THEORY AND A DETAILED ANALYSIS OF THE WATER DIMER-HYDROGEN BOND
J. Jensen
,
M. Gordon
1995
Corpus ID: 55359649
The method of localized charge distributions, originally implemented for semiempirical molecular orbital (MO) theory, is…
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1992
1992
SIGGRAPH'91 Workshop Report Integrating Computer Graphics, Computer Vision, and Image Processing in Scientific Applications
I. Carlbom
,
I. Chakravarty
,
W.M. Hsu
COMG
1992
Corpus ID: 16867035
1. I n t r o d u c t i o n Many scientific and engineering applications in such diverse fields as medicine, biomedical research…
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Highly Cited
1984
Highly Cited
1984
Encapsulated metal ions
A. Sargeson
1984
Corpus ID: 17794815
Abstract