General description of EFP method

Original publications by Mark Gordon’s group

• The first EFP paper (1996)

• 2001 Feature Article

Review papers

• 2007 book chapter

• 2009 review: Accurate methods for large molecular systems

• 2013 review of EFP2 developments

• 2011 review of fragmentation models

• 2014 FMO v/s EFP v/s EFMO

Book chapters

• 2007 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

• 2017 Effective Fragment Potential Method: Past, Present, and Future

Software and model development

Development of EFP terms

• Damping functions for electrostatic term

• Short-range damping functions

• Electrostatic multipoles: DMA vs ISA models

Software development

• Original LibEFP paper

• Parallel implementation of LibEFP

• Implementation of EFP in Q-Chem

QM/EFP models

• EOM-CCSD and CIS(D) QM/EFP models

• CIS/EFP

• 2011 review of excited state QM/EFP models and applications

• Exchange-repulsion energy in QM/EFP

• Exchange Repulsion in QM/EFP Excitation Energies: Beyond Polarizable Embedding

• QM-EFP dispersion

ML/EFP models

• ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials

Macromolecules and flexible fragments

• BioEFP

• Parameter shifting for H-bonding dimers

• Flexible EFP and amiono acid database

Accuracy benchmarks

• Benchmarks on S22 and S66 sets

Applications

Intermolecular interactions

• Water-benzene interactions

• Water-alcohol mixutures

• DNA bases

• Substituted benzene dimers

• Benzene-pyridine dimers

• Nucleobase oligomers

• Interactions Between Halide Anions and a Molecular Hydrophobic Interface

• Interactions between Noble Metal (Ag and Au) Nanoclusters and Water using EFP

• Unusual symmetry of hexafluoro-o-xylene

• Quantifying the Nearly Random Microheterogeneity of Aqueous tert-Butyl Alcohol Solutions Using Vibrational Spectroscopy

Electronic excited states and properties

• Detangling Solvatochromic Effects by the Effective Fragment Potential Method

• Ionization potentials of hydrated thymine

• Solvatochromic shifts in p-nitroaniline

• The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach

• EFP for simulation of excited states in an inhomogeneous environment

• EFP for Microsolvated Excited and Anionic States

• Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

Biological chromophores

• Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna-Matthews-Olson Complex

• Predicting Mutation-Induced Changes in the Electronic Properties of Photosynthetic Proteins from First Principles: The Fenna-Matthews-Olson Complex Example

• Polarizable embedding for simulating redox potentials of biomolecules