ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

The conformational sensitivity of iterative stockholder partitioning schemes

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

The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms

(2012) M. H. Müser   EUROPEAN PHYSICAL JOURNAL B

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

(2012) L. Vanduyfhuys et al.   Journal of Chemical Theory and Computation

Density-functional expansion methods: grand challenges

(2012) Timothy J. Giese et al.   THEORETICAL CHEMISTRY ACCOUNTS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

An improved molecular dynamics potential for the Al–O system

(2011) Ivan Lazić et al.   COMPUTATIONAL MATERIALS SCIENCE

Quantum Mechanical Origins of the Iczkowski–Margrave Model of Chemical Potential

(2011) Steven M. Valone   Journal of Chemical Theory and Computation

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia et al.   Journal of Chemical Theory and Computation

The Significance of Parameters in Charge Equilibration Models

(2011) T. Verstraelen et al.   Journal of Chemical Theory and Computation

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

(2011) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

(2011) Tommi T. Järvi 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

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties

(2011) Hegoi Manzano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

The linear response kernel of conceptual DFT as a measure of electron delocalisation

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

Accurate calculation and modeling of the adiabatic connection in density functional theory

(2010) A. M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids

(2010) Hiroshi Nakano et al.   JOURNAL OF CHEMICAL PHYSICS

Computing Second-Order Functional Derivatives with Respect to the External Potential

(2010) Nick Sablon et al.   Journal of Chemical Theory and Computation

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization

(2010) Saron Catak et al.   JOURNAL OF ORGANIC CHEMISTRY

Nonadditive Empirical Force Fields for Short-Chain Linear Alcohols: Methanol to Butanol. Hydration Free Energetics and Kirkwood−Buff Analysis Using Charge Equilibration Models

(2010) Yang Zhong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Linear Response Kernel: Inductive and Resonance Effects Quantified

(2010) Nick Sablon et al.   Journal of Physical Chemistry Letters

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

(2010) Benjamin Rotenberg et al.   PHYSICAL REVIEW LETTERS

Making sense of the Legendre transform

(2009) R. K. P. Zia et al.   AMERICAN JOURNAL OF PHYSICS

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

(2009) Hans S. Smalø et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

(2009) A. M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Merging bond-order potentials with charge equilibration

(2009) Paul T. Mikulski et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

(2009) Toon Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

(2009) Sofie Van Damme et al.   Journal of Chemical Theory and Computation

Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery

(2009) J. Santeri Puranen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

(2009) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dielectric properties of solids in the regular and split-charge equilibration formalisms

(2009) Razvan A. Nistor et al.   PHYSICAL REVIEW B

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

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

Quantum-based models of charge-dependent potential energy surfaces: Three-state models

(2008) Steven M. Valone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

(2008) G. Lee Warren et al.   JOURNAL OF CHEMICAL PHYSICS

A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space

(2008) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme

(2008) Zuzana Jiroušková et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Condensed-phase properties of n-alkyl-amines from molecular dynamics simulations using charge equilibration force fields

(2008) Brad A. Bauer et al.   JOURNAL OF MOLECULAR LIQUIDS

Revised Charge Equilibration Potential for Liquid Alkanes

(2008) Joseph E. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic and structural properties of methanol–water solutions using nonadditive interaction models

(2007) Yang Zhong et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY