about
Effective fragment potential method in Q-CHEM: a guide for users and developers.Advances in methods and algorithms in a modern quantum chemistry program package.Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.Accurate first principles model potentials for intermolecular interactions.Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.Multipole Moments in the Effective Fragment Potential Method.Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer.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.Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.Benzene-pyridine interactions predicted by the effective fragment potential method.Vibronic coupling in asymmetric bichromophores: experimental investigation of diphenylmethane-d₅.Interactions between halide anions and a molecular hydrophobic interface.Reactivity and structure of the 5-dehydro-m-xylylene anion.Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion.Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides.Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.Extension of the Effective Fragment Potential Method to Macromolecules.Excited states of OH-(H₂O)n clusters for n = 1-4: an ab initio study.Dispersion Interactions in QM/EFP.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Conformationally locked chromophores as models of excited-state proton transfer in fluorescent proteins.Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane-d(5).Effects of ethynyl substituents on the electronic structure of cyclobutadiene.Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageCrystallization Inhibition Properties of Cellulose Esters and Ethers for a Group of Chemically Diverse Drugs - Experimental and Computational InsightErratum: 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 SetIntermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixturesThe binding of Ag+ and Au+ to etheneThe dispersion interaction between quantum mechanics and effective fragment potential moleculesFragmentation methods: a route to accurate calculations on large systemsEffective fragment potential study of the interaction of DNA basesVibronic coupling in asymmetric bichromophores: theory and application to diphenylmethaneEvolution of amide stacking in larger γ-peptides: triamide H-bonded cyclesIntroduction: Calculations on Large Systems
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P50
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researcher
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wetenschapper
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հետազոտող
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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Lyudmila V. Slipchenko
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P1153
6602898775
P31
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0000-0002-0445-2990