Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

(2017) Dandan Yuan et al.   Journal of Chemical Theory and Computation

Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment

(2017) K. V. Jovan Jose et al.   Journal of Chemical Theory and Computation

Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters

(2017) Jinfeng Liu et al.   Journal of Chemical Theory and Computation

Generalized Switch Functions in the Multilevel Many-Body Expansion Method and Its Application to Water Clusters

(2017) Guo Dong Chen et al.   Journal of Chemical Theory and Computation

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

(2016) Gregory J. O. Beran et al.   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

(2016) Joshua D. Hartman et al.   CRYSTAL GROWTH & DESIGN

Understanding the many-body expansion for large systems. II. Accuracy considerations

(2016) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

When are Many-Body Effects Significant?

(2016) John F. Ouyang et al.   Journal of Chemical Theory and Computation

Pair–Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation

(2016) Jie Liu et al.   Journal of Chemical Theory and Computation

Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers

(2016) Michio Katouda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method

(2016) Hiroya Nakata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems

(2016) Wei Li et al.   MOLECULAR PHYSICS

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach

(2015) K. V. Jovan Jose et al.   Journal of Chemical Theory and Computation

Many-Body Basis Set Superposition Effect

(2015) John F. Ouyang et al.   Journal of Chemical Theory and Computation

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor

(2015) Arjun Saha et al.   Journal of Chemical Theory and Computation

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules

(2015) K.V. Jovan Jose et al.   MOLECULAR PHYSICS

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters

(2014) Nityananda Sahu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates

(2014) Shuhua Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Aiming for Benchmark Accuracy with the Many-Body Expansion

(2014) Ryan M. Richard et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

(2014) Xiao He et al.   ACCOUNTS OF CHEMICAL RESEARCH

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

(2014) Dmitri G. Fedorov et al.   CHEMICAL PHYSICS LETTERS

Understanding the many-body expansion for large systems. I. Precision considerations

(2014) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Trouble with the Many-Body Expansion

(2014) John F. Ouyang et al.   Journal of Chemical Theory and Computation

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

(2014) Joshua D. Hartman et al.   Journal of Chemical Theory and Computation

Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

(2014) Joachim Friedrich et al.   Journal of Physical Chemistry Letters

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site

(2014) Stephen J. Fox et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Water nanodroplets: Predictions of five model potentials

(2013) Sergey Kazachenko et al.   JOURNAL OF CHEMICAL PHYSICS

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching the complete-basis limit with a truncated many-body expansion

(2013) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches

(2013) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion

(2013) Ryan M. Richard et al.   Journal of Physical Chemistry Letters

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

(2012) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Ab Initio Quantum Chemistry for Protein Structures

(2012) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fully analytic energy gradient in the fragment molecular orbital method

(2011) Kurt Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

(2011) Graham D. Fletcher et al.   Journal of Chemical Theory and Computation

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method

(2011) Dmitri G. Fedorov et al.   Journal of Physical Chemistry Letters

Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations

(2010) D. J. Cole et al.   EPL

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients

(2010) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method†

(2010) Dmitri G. Fedorov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37

(2009) Sergey Kazachenko et al.   CHEMICAL PHYSICS LETTERS

Fast electron correlation methods for molecular clusters without basis set superposition errors

(2008) Muneaki Kamiya et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation