A Search Service for Abbreviation / Long Form

■ Abbreviation / Long Form : EFP / effective fragment potential

[Related PubMed/MEDLINE]
Total Number of Papers: 80
[Entries Per Page]
 per page
Page Control
Page: of
Abbreviation:   EFP  (>> Co-occurring Abbreviation)
Long Form:   effective fragment potential
 Abbreviation Variation
 Long Form Variation
 Pair(Abbreviation/Long Form) Variation
No. Year Title Co-occurring Abbreviation
2021 Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane. MD
2020 Effective Fragment Potentials for Flexible Molecules: Transferability of Parameters and Amino Acid Database. ---
2020 Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding. CIS, QM/MM
2020 Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method. MM, QM
2019 Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials. ADC
2018 Benchmarking of the R-7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set. ---
2018 Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set. CBS, DFT, GGA, LDA
2018 Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters. QM/MM
2018 Exchange-repulsion energy in QM/EFP. QM
10  2018 Excited state hydrogen atom transfer in micro-solvated dicoumarol: A TDDFT/EFP1 study. 4-HC, CO, DC, DFT, HB, ICT, TD-DFT
11  2018 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. EOM-EE-CCSD
12  2017 Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles. DFT, MA
13  2017 Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine. EOM-CC
14  2017 Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids. ---
15  2017 Dispersion Interactions in Water Clusters. ---
16  2017 Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments. CBS, SAPT
17  2017 Multipole Moments in the Effective Fragment Potential Method. BS-ISA, DMA, MUE
18  2017 pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments. ---
19  2016 Analytic Gradients for the Effective Fragment Molecular Orbital Method. EFMO
20  2016 Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of Intermolecular Energies for Ionic Liquids. SAPT
21  2016 Derivation and Implementation of the Gradient of the R(-7) Dispersion Interaction in the Effective Fragment Potential Method. ---
22  2016 Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant. GFP, QM/MM, VDE, VEE
23  2016 Extension of the Effective Fragment Potential Method to Macromolecules. ---
24  2016 Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide. HBD, TDDFT
25  2016 Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra. BIC, MD, TDDFT, UV-vis
26  2016 The Melting Temperature of Liquid Water with the Effective Fragment Potential. BLYP-D, DFT
27  2015 Ab initio investigation of the aqueous solvation of the nitrate ion. RHF-D
28  2015 Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory. DFT
29  2014 A TDDFT/EFP1 study on hydrogen bonding dynamics of coumarin 151 in water. HBs, PCM, TDDFT
30  2014 Efficient and accurate fragmentation methods. EFMO, FMO
31  2014 Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library. ---
32  2014 Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling. ---
33  2013 Accurate first principles model potentials for intermolecular interactions. QM
34  2013 Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method. ---
35  2013 Effective fragment potential method in Q-CHEM: a guide for users and developers. QM
36  2013 Fully Integrated Effective Fragment Molecular Orbital Method. EFMO, FI, FMO
37  2013 Interactions between halide anions and a molecular hydrophobic interface. Raman-MCR, TBA
38  2013 LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library. ---
39  2013 Molecular recognition of aromatic rings by flavin: electrostatics and dispersion determine ring positioning above isoalloxazine. ISA
40  2013 The use of effective fragment potentials in the design and synthesis of molecularly imprinted polymers for the group recognition of PCBs. CL, IF, PCBs, PFS, TMS
41  2012 Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set. MUE, SAPT
42  2012 Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD): methanol in water. QM/MM
43  2012 First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate. EOM-IP-CCSD, LRA, VIE
44  2012 Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures. d,p, RDFs, TBA
45  2012 On the perturbation of the H-bonding interaction in ethylene glycol clusters upon hydration. ---
46  2012 Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method. CI, SFDFT
47  2012 VBEFP: a valence bond approach that incorporates effective fragment potential method. VB
48  2011 A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. FMO
49  2011 A computational study on the structures of methylamine-carbon dioxide-water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO-) in interstellar water ices. DFT, ISM
50  2011 C-H bond activation of methane in aqueous solution: a hybrid quantum mechanical/effective fragment potential study. ---
51  2011 Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. EOM-IP-CCSD, IE, VIE
52  2011 Implementation of dynamical nucleation theory effective fragment potentials method for modeling aerosol chemistry. DNT
53  2011 Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations. TDDFT
54  2011 Solvent-induced shifts in electronic spectra of uracil. CASSCF, MCQDPT
55  2011 The oxidation of Al atoms embedded in water clusters: a dynamical study of the relay (Grotthuss-like) mechanism. DFT
56  2010 Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. ---
57  2010 Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization. QM/MM
58  2010 Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study. EOM-CCSD, IC, ISC, pNA
59  2010 Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. CIS, QM, SCF
60  2009 A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. FMO, QM
61  2009 Accurate methods for large molecular systems. FMO, SFM
62  2009 Alanine: then there was water. N-Z, PCM
63  2009 Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies. ---
64  2009 Water and alanine: from puddles(32) to ponds(49). PCM
65  2008 Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution. AIMD, ESHT
66  2008 An interface between the universal force field and the effective fragment potential method. MM, QM
67  2008 An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. ---
68  2008 Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach. QM/MM, TDDFT
69  2008 Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. ---
70  2007 Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations. PCM, QM
71  2006 Comparison of overlap-based models for approximating the exchange-repulsion energy. ---
72  2006 Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer. DMA
73  2006 Gradients of the polarization energy in the effective fragment potential method. ---
74  2006 Solvent effects on the S(N)2 reaction: Application of the density functional theory-based effective fragment potential method. DFT, QM, TS
75  2005 Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: the case of effective fragment potential. ---
76  2004 Fast fragments: the development of a parallel effective fragment potential method. QM
77  2004 The effective fragment potential: small clusters and radial distribution functions. DFT, HF, RDF
78  2003 Flexible effective fragment QM/MM method: validation through the challenging tests. ---
79  2001 Ab initio structure of the active site of phosphotriesterase. CEP
80  1995 Effective fragment potentials and spectroscopy at enzyme active sites. ---