Potential energy surface

Known as: Single-point energy 
A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the… (More)
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Topic mentions per year

1956-2017
020406019562016

Papers overview

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2005
2005
New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces… (More)
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2002
2002
The equilibrium structure and potential energy surface of calcium monohydroxide in its ground doublet state, X2Σ+ CaOH, have been… (More)
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2002
2002
Two polarizable six-dimensional water dimer intermolecular potential surfaces have been determined by fitting the distributed… (More)
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2001
2001
Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei… (More)
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2001
2001
The potential energy surface of a model propane dimer was systematically mapped with quantum chemical calculations. The… (More)
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1999
1999
A new ab initio two-dimensional potential energy surface for the Ne–CO interaction is described. The surface was obtained by the… (More)
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Highly Cited
1999
Highly Cited
1999
The problem of determining which activated ~and slow! transitions can occur from a given initial state at a finite temperature is… (More)
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1999
1999
A new method is proposed for locating saddle points on potential energy surfaces. The method involves walking on the ridge… (More)
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1997
1997
The potential-energy surface for has been computed at the HF/6-311G** and MP2/6-311G** levels. The calculated H É 2 results con… (More)
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Highly Cited
1997
Highly Cited
1997
We describe a global optimization technique using “basin-hopping” in which the potential energy surface is transformed into a… (More)
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