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ab initio calculation
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computer simulation
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ab initio calculation
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computer simulation
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1
Book
Ab initio molecular dynamics : basic theory and advanced methods /
Marx, Dominik
2010
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2
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Ab initio molecular dynamics : basic theory and advanced methods /
Marx, Dominik
2012
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3
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Computational many-particle physics /
Fehske, Holger
2008
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4
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Molecular modelling : principles and applications /
Leach, Andrew R.
2001
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5
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Molecular modelling : principles and applications /
Leach, Andrew R.
1996
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6
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Reviews in computational chemistry /
Lipkowitz, Kenny B.
1990
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7
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Thermodynamic properties of solids : experiment and modeling /
Chaplot, Samrath L.
2010
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ER-C-3
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IAS-9
1
IBG-1
1
IBI-7
1
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Name
Hutter, Jürg
2
Leach, Andrew R.
2
Marx, Dominik
2
Boyd, Donald B.
1
Chaplot, Samrath L.
1
Fehske, Holger
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Lipkowitz, Kenny B.
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Subject
ab initio calculation
computer simulation
molecular dynamics calculation
4
Monte Carlo method
3
conformational analysis
2
molecular modeling
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X-ray spectroscopy
1
biomolecule
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chemical properties
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chemometrics
1
computational chemistry
1
density functional theory
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design
1
dynamics
1
electronic structure
1
high performance computing
1
inelastic neutron scattering
1
lattice dynamics
1
many body problem
1
modeling
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molecular interaction
1
molecular orbital theory
1
numerical solution
1
optical spectroscopy
1
pesticide
1
phonon spectrum
1
protein folding
1
protein structure
1
quantum mechanics
1
thermodynamic properties
1
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Classification
CHJ - Molecular physics, molecular structure
2
CHO - Electronic structure of molecules, molecular orbitals, ligand field theory
2
LAN - Biology - mathematical methods, statistics
2
MSH - Mathematical methods in life sciences
2
010 - Simulation Science (textbook)
1
CAN - Chemistry - mathematical methods, computer applications
1
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FAN - Solid state physics - mathematical methods, computer applications
1
FANE - Computational solid state physics
1
FDM - Thermophysical properties of solids
1
PCC - Quantum statistics, many particle problems
1
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Language
English
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