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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… Expand
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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

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
The Polarization of Polycyclic Aromatic Hydrocarbons Curved by Pentagon Incorporation: The Role of the Flexoelectric Dipole
Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly… Expand
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2009
2009
Distributed multipole moments in atomistic force fields. implementation and applications
The accuracy of atomistic force fields depends on the complexity of the interatomic potential function as well as on the… Expand
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2006
2006
New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations
It has long been known that accurate electrostatics is a key issue for improving current force fields for large-scale… Expand
Highly Cited
2003
Highly Cited
2003
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of… Expand
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2001
2001
Lower order atomic multipole moments of the oxygen atoms of “small size” H-form aluminosilicate frameworks
The geometries of all possible Si‐O(H)‐Al Bronsted centres within five hydrogen form (H-form) aluminosilicate frameworks, ABW… Expand
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Highly Cited
2000
Highly Cited
2000
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… Expand
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1998
1998
Gerasimov-Drell-Hearn sum rule and the single-pion photoproduction multipole E0+ close to threshold
The long-standing discrepancy between the Gerasimov-Drell-Hearn sum rule and the analysis of pion photoproduction multipoles is… Expand
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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… Expand
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Highly Cited
1994
Highly Cited
1994
Gaussian multipoles in practice: Electrostatic energies for intermolecular potentials
A method is presented for calculating the total electrostatic interaction energies between molecules from ab initio monomer wave… Expand
1990
1990
THE ACETYLENE-SULFUR DIOXIDE VAN DER WAALS COMPLEX
Author Institution: Department of Chemistry, University College London; Department of Chemistry, University of Michigan… Expand
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