Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

(2019) Mark A. Vincent et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

(2018) Nicodemo Di Pasquale et al.   JOURNAL OF CHEMICAL PHYSICS

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

(2018) Arnaldo F. Silva et al.   JOURNAL OF MOLECULAR MODELING

Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

(2018) Joseph C. R. Thacker et al.   MOLECULAR SIMULATION

Revitalizing the concept of bond order through delocalization measures in real space

(2018) Carlos Outeiral et al.   Chemical Science

Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules

(2018) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

(2017) Mark A. Vincent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

(2017) James L. McDonagh et al.   Journal of Chemical Theory and Computation

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains

(2017) Timothy L. Fletcher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantifying Electron Correlation of the Chemical Bond

(2017) James L. McDonagh et al.   Journal of Physical Chemistry Letters

Geometry Optimization with Machine Trained Topological Atoms

(2017) François Zielinski et al.   Scientific Reports

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

(2016) James L. McDonagh et al.   CHEMICAL PHYSICS LETTERS

Kriging atomic properties with a variable number of inputs

(2016) Stuart J. Davie et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging

(2016) Nicodemo Di Pasquale et al.   Journal of Chemical Theory and Computation

FEREBUS: Highly parallelized engine for kriging training

(2016) Nicodemo Di Pasquale et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toward amino acid typing for proteins in FFLUX

(2016) Timothy L. Fletcher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

(2016) Alex L. Wilson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

(2016) Won June Kim et al.   Journal of Physical Chemistry Letters

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

(2016) Peter Maxwell et al.   THEORETICAL CHEMISTRY ACCOUNTS

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

(2016) E. Francisco et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

(2016) Isela Ruiz et al.   THEORETICAL CHEMISTRY ACCOUNTS

QCTFF: On the construction of a novel protein force field

(2015) Paul L. A. Popelier   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Include Dispersion in Quantum Chemical Modeling of Enzymatic Reactions: The Case of Isoaspartyl Dipeptidase

(2015) Hai-Mei Zhang et al.   Journal of Chemical Theory and Computation

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Multipolar electrostatics

(2014) Salvatore Cardamone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

(2013) M. García-Revilla et al.   CHEMPHYSCHEM

Correlation Effects on the Relative Stabilities of Alkanes

(2013) William C. McKee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accurate van der Waals coefficients from density functional theory

(2011) J. Tao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

(2008) Roberto Peverati et al.   Journal of Chemical Theory and Computation