Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron

(2019) Zachary C. Holden et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion

(2019) Kevin Carter-Fenk et al.   Journal of Physical Chemistry Letters

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

(2019) Jie Liu et al.   Journal of Physical Chemistry Letters

Atomic charges of sulfur in ionic liquids: experiments and calculations

(2018) Richard M. Fogarty et al.   FARADAY DISCUSSIONS

Experimental validation of calculated atomic charges in ionic liquids

(2018) Richard M. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

(2018) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Fragment-based quantum mechanical calculation of protein-protein binding affinities

(2018) Yaqian Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic charges of sulfur in ionic liquids: experiments and calculations

(2018) Richard M. Fogarty et al.   FARADAY DISCUSSIONS

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

(2018) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method

(2018) Bishnu Thapa et al.   Journal of Chemical Theory and Computation

Application of the fragment molecular orbital method to discover novel natural products for prion disease

(2018) Jiwon Choi et al.   Scientific Reports

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies

(2018) Yoshio Okiyama et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

(2017) Saswata Dasgupta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

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

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

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

(2015) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

(2015) Rebecca Sure et al.   Journal of Chemical Theory and Computation

Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method

(2015) Takao Otsuka et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

(2014) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

(2014) Anouar Benali et al.   Journal of Chemical Theory and Computation

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

(2014) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

(2013) Zachary C. Holden et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy

(2013) Elbek K. Kurbanov et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

(2013) Georg Jansen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

(2012) Ka Un Lao et al.   Journal of Physical Chemistry Letters

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

(2012) John M. Herbert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case

(2011) Melek N. Ucisik et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

(2008) Wangshen Xie et al.   JOURNAL OF CHEMICAL PHYSICS