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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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Topic mentions per year

Topic mentions per year

1991-2017
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Related topics

Related topics

6 relations
Ab initio quantum chemistry methodsBasis set (chemistry)Crystal structure predictionDensity functional theory
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Broader (1)

Computational chemistry

Related mentions per year

Related mentions per year

1944-2018
19401960198020002020
Distributed multipole analysis
Density functional theory
Basis set (chemistry)
Ab initio quantum chemistry methods
Computational chemistry
Partial charge

Papers overview

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2017
2017
Evaluation of Charge Penetration between Distributed Multipolar Expansions
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
On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields
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
Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architecture
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
Multipole electrostatics in hydration free energy calculations
Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for… (More)
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2007
2007
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer
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 isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges
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
Towards improved force fields: III. Polarization through modified atomic charges
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
Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups
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
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations
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
Relative binding orientations of adenosine A1 receptor ligands - A test case for Distributed Multipole Analysis in medicinal chemistry
The electrostatic properties of adenosine-based agonists and xanthine-based antagonists for the adenosine A1 receptor were used… (More)
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