.. _papers: 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 `_