Tuned range-separated hybrids in density functional theory.
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Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"Effective fragment potential method in Q-CHEM: a guide for users and developers.Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.Density functional study of tetraphenylporphyrin long-range exciton couplingAssessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy.25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies.Two-electron Rabi oscillations in real-time time-dependent density-functional theory.Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission.Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions.Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Ultrafast kinetics of linkage isomerism in Na2[Fe(CN)5NO] aqueous solution revealed by time-resolved photoelectron spectroscopy.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation.Multi-configuration time-dependent density-functional theory based on range separation.Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions.Donor and acceptor levels of organic photovoltaic compounds from first principles.Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy.Communication: Active-space decomposition for molecular dimers.Separation of dynamic and nondynamic correlation.Density functional theory for comprehensive orbital energy calculations.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.Koopmans' springs to life.Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems.Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systems.Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.
P2860
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P2860
Tuned range-separated hybrids in density functional theory.
description
2010 nî lūn-bûn
@nan
2010 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Tuned range-separated hybrids in density functional theory.
@ast
Tuned range-separated hybrids in density functional theory.
@en
Tuned range-separated hybrids in density functional theory.
@nl
type
label
Tuned range-separated hybrids in density functional theory.
@ast
Tuned range-separated hybrids in density functional theory.
@en
Tuned range-separated hybrids in density functional theory.
@nl
prefLabel
Tuned range-separated hybrids in density functional theory.
@ast
Tuned range-separated hybrids in density functional theory.
@en
Tuned range-separated hybrids in density functional theory.
@nl
P1476
Tuned range-separated hybrids in density functional theory
@en
P2093
Ester Livshits
P304
P356
10.1146/ANNUREV.PHYSCHEM.012809.103321
P577
2010-01-01T00:00:00Z