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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Ab initio quantum chemistry methodsBasis set (chemistry)Crystal structure predictionDensity functional theory
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Computational chemistry

Papers overview

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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… Expand
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2006
2006
New Distributed Multipole Metdhods for Accurate Electrostatics in Large-Scale Biomolecular Simulations
It has long been known that accurate electrostatics is a key issue for improving current force fields for large-scale… Expand
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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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2000
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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1995
1995
Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry
SummaryThe electrostatic properties of adenosine-based agonists and xanthine-based antagonists for the adenosine A1 receptor were… Expand
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1994
1994
Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials
A method is presented for calculating the total electrostatic interaction energies between molecules from ab initio monomer wave… Expand
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1966
1966
CHECK OF THEORETICAL PREDICTIONS FOR THE MULTIPOLE E over $sup +$ IN $pi$° PHOTOPRODUCTION
 
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