Distributed multipole analysis

Known as: DMA 
In computational chemistry, distributed multipole analysis (DMA) is a compact and accurate way of describing the spatial distribution of electric… (More)
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1991-2017
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2017
2017
A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for… (More)
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2015
2015
The Thole induced point dipole model is combined with three different point charge fitting methods, Merz-Kollman (MK), charges… (More)
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2015
2015
The donor properties of a series of tripodal mixed N-donor/carbene ligands derived through sequential alkylation of hydrotris(1,2… (More)
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2011
2011
Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for… (More)
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2007
2007
Evaluation of the electrostatic energy within the effective fragment potential (EFP) method is presented. The performance of two… (More)
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2000
2000
The effect of sampling the electrostatic potential around a molecule on the quality of electrostatic potential derived charges is… (More)
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1999
1999
A method of modeling polarization by representing an atomiccentered induced dipole as a set of induced charges on the atom and… (More)
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1997
1997
An attractive way to study intermolecular hydrogen bonding is to combine analysis of experimental crystallographic data with ab… (More)
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1996
1996
A b initio MP2/6-31G* interaction energies were calculated for more than 80 geometries of stacked cytosine dimer. Diffuse… (More)
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1995
1995
The electrostatic properties of adenosine-based agonists and xanthine-based antagonists for the adenosine A1 receptor were used… (More)
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