Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry

ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure

(2018) Alston J. Misquitta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

(2016) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

(2016) C. M. Zicovich-Wilson et al.   THEORETICAL CHEMISTRY ACCOUNTS

The role of long-range van der Waals forces in the relative stability of SiO 2 -zeolites

(2015) Erick I. Román-Román et al.   CHEMICAL PHYSICS LETTERS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

FOHI-D: An iterative Hirshfeld procedure including atomic dipoles

(2014) D. Geldof et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

(2014) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

(2014) Mike Devereux et al.   Journal of Chemical Theory and Computation

Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

(2014) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

Point charges and atomic multipole moments of Si and O in amorphous SiO2 for the estimation of the electrostatic field and potential

(2014) A. V. Larin   JOURNAL OF STRUCTURAL CHEMISTRY

Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

(2013) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

The conformational sensitivity of iterative stockholder partitioning schemes

(2012) T. Verstraelen et al.   CHEMICAL PHYSICS LETTERS

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites

(2011) Alexander V. Larin   JOURNAL OF COMPUTATIONAL CHEMISTRY

Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability

(2011) D. Geldof et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

(2011) Toon Verstraelen et al.   Journal of Physical Chemistry C

Charges and bond energies in the analysis of quantum chemistry calculations

(2010) G. G. Hall   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Library of cumulative atomic multipole moments: II. neutral and charged amino acids

(2010) W. A. Sokalski et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Atomic charge densities generated using an iterative stockholder procedure

(2009) Timothy C. Lillestolen et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS

Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites

(2008) A. V. Larin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY