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QM/MM molecular dynamics studies of metal binding proteinsFluctuation-dissipation theorem density-functional theory.Application of Coulomb wave function discrete variable representation to atomic systems in strong laser fields.Dynamic correlations with time-dependent quantum Monte Carlo.Representing the thermal state in time-dependent density functional theory.Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.Application of discrete variable representation to planar H2+ in strong xuv laser fields.Linear-response time-dependent density-functional theory with pairing fields.Sublinear scaling for time-dependent stochastic density functional theory.A computational mechanistic investigation of hydrogen production in water using the [Rh(III)(dmbpy)2Cl2](+)/[Ru(II)(bpy)3](2+)/ascorbic acid photocatalytic system.Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Remarks on time-dependent [current]-density functional theory for open quantum systems.25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies.The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials.Computational design of faster rotating second-generation light-driven molecular motors by control of steric effects.Coherent phonon decay and the boron isotope effect for MgB2.Pyridinium-based tripodal chemosensor in visual sensing of AMP in water by indicator displacement assay (IDA).Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.Time-dependent density functional theory: past, present, and future.On the origin and variation of colors in lobster carapace.Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Theoretical and experimental spectroscopic analysis of cyano-substituted styrylpyridine compounds.Predicting the UV-vis spectra of oxazine dyes.Uncovering the mechanism for selective control of the visible and near-IR absorption bands in bacteriochlorophylls a, b and g.Development of bright fluorescent quadracyclic adenine analogues: TDDFT-calculation supported rational design.Active quantum plasmonics.Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations.The planar-to-tubular structural transition in boron clusters from optical absorption.Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.Linear-scaling time-dependent density-functional theory in the linear response formalism.Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids.Distinguishing between keto-enol and acid-base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants.Subspace formulation of time-dependent density functional theory for large-scale calculations.Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules.Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states.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.Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium.
P2860
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P2860
description
2004 nî lūn-bûn
@nan
2004 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
name
Time-dependent density functional theory.
@ast
Time-dependent density functional theory.
@en
type
label
Time-dependent density functional theory.
@ast
Time-dependent density functional theory.
@en
prefLabel
Time-dependent density functional theory.
@ast
Time-dependent density functional theory.
@en
P1476
Time-dependent density functional theory
@en
P304
P356
10.1146/ANNUREV.PHYSCHEM.55.091602.094449
P577
2004-01-01T00:00:00Z