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Molecular modelling

Known as: Molecular modeling, Molecular simulations 
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used… Expand
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2015
Highly Cited
2015
GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations… Expand
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Review
2010
Review
2010
From the Publisher: The basic goal of this new text is to introduce students to molecular modeling and simulation and to the… Expand
Review
2010
Review
2010
The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale… Expand
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Highly Cited
2009
Highly Cited
2009
We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered… Expand
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Highly Cited
2004
Highly Cited
2004
The fate of chemical and radioactive wastes in the environment is related to the ability of natural phases to attenuate and… Expand
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Review
2003
Review
2003
Physical gas adsorption is extensively used in the characterization of micro- and mesoporous materials and is often considered as… Expand
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Highly Cited
1997
Highly Cited
1997
In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm… Expand
Highly Cited
1997
Highly Cited
1997
In this article we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm… Expand
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Highly Cited
1996
Highly Cited
1996
*Preface *Acknowledgements *Molecular Modelling: Definitions, Historical Background and Some Introductory Concepts *Quantum… Expand
Highly Cited
1994
Highly Cited
1994
A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and… Expand