Geometry optimizations with the incremental molecular fragmentation method

Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

(2017) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

Intramolecular interactions in sterically crowded hydrocarbon molecules

(2017) Oinam Romesh Meitei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method

(2016) Oinam Romesh Meitei et al.   CHEMPHYSCHEM

Molecular energies from an incremental fragmentation method

(2016) Oinam Romesh Meitei et al.   JOURNAL OF CHEMICAL PHYSICS

The uniform electron gas

(2016) Pierre-François Loos et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

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

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

The Combined Fragmentation and Systematic Molecular Fragmentation Methods

(2014) Michael A. Collins 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

Efficient and Accurate Fragmentation Methods

(2014) Spencer R. Pruitt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragment Quantum Mechanical Calculation of Proteins and Its Applications

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

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

(2014) Michael A. Collins   JOURNAL OF CHEMICAL PHYSICS

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method

(2014) Kurt R. Brorsen et al.   Journal of Chemical Theory and Computation

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

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

Fully Integrated Effective Fragment Molecular Orbital Method

(2013) Spencer R. Pruitt et al.   Journal of Chemical Theory and Computation

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

(2013) Xianwei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

PeptideBuilder: A simple Python library to generate model peptides

(2013) Matthew Z. Tien et al.   PeerJ

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

(2012) Pavel Hobza   ACCOUNTS OF CHEMICAL RESEARCH

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

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method

(2012) Takeshi Ishikawa et al.   Journal of Physical Chemistry Letters

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

(2011) Hai-Anh Le et al.   Journal of Chemical Theory and Computation

Overcoming lability of extremely long alkane carbon–carbon bonds through dispersion forces

(2011) Peter R. Schreiner et al.   NATURE

Higher-order correlated calculations based on fragment molecular orbital scheme

(2011) Yuji Mochizuki et al.   THEORETICAL CHEMISTRY ACCOUNTS

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules

(2010) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

(2009) Matthew A. Addicoat et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS