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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… 
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Broader (2)

BioinformaticsComputational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2009
2009
Hierarchical multiscale modelling scheme from first principles to mesoscale
We present a straight-forward implementation of a practical hierarchical multiscale modelling scheme which enables us to start… 
2006
2006
Capping the upper and lower rims of calix[4]arenes by aryl dinitrile oxide reactions
Review
2004
Review
2004
An Overview of Prediction and Control of Air Flow in Acid-Generating Waste Rock Dumps
Air movement and associated oxygen transport through waste rock dumps has the potential to significantly enhance the rate of… 
Highly Cited
2000
Highly Cited
2000
Glycomethanethiosulfonates: powerful reagents for protein glycosylation
Highly Cited
2000
Highly Cited
2000
The structure of vanadium oxide species on γ-alumina; an in situ X-ray absorption study during catalytic oxidation
The mechanism of catalytic oxidation reactions was studied using in situ X-ray absorption spectroscopy (XAFS) over a 17.5 wt… 
1997
1997
Atomistic simulation of interfaces in materials: theory and applications
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in… 
1988
1988
The MIDAS database system
Highly Cited
1985
Highly Cited
1985
A study of polymer/surfactant interaction at the mineral/solution interface
1981
1981
Thermodynamics of interfacial phenomena
Abstract 
Highly Cited
1977
Highly Cited
1977
DEOTERIUM MAGNETIC RESONANCE OF SOME POLYMORPHIC LIQUID CRYSTALS: THE CONFORMATION OF THE ALIPHATIC END CHAINS
Preprmt LBL~6~76 ( •• ~ TWO-WEEK LOAN COpy This is a Library Circulating Copy which may be borrowed for two weeks. For a personal… 
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