Time-dependent density functional theory calculations of the spectroscopy of core electrons.
about
Novel covalent bond in proteins: calculations on model systems question the bond stability.Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryImaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source.Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy.Multiple Core and Vibronic Coupling Effects in Attosecond Stimulated X-Ray Raman Spectroscopy (SXRS).The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials.The quest for best suited references for configuration interaction singles calculations of core excited states.Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes.Characterizing the Intermediates Compound I and II in the Cytochrome P450 Catalytic Cycle with Nonlinear X-ray Spectroscopy: A Simulation Study.Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator.Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues.NEXAFS spectroscopy of ionic liquids: experiments versus calculations.Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy.Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene.Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment.Requirements of first-principles calculations of X-ray absorption spectra of liquid water.Calculating excited state properties using Kohn-Sham density functional theory.Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environmentsVibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coroneneL2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model
P2860
Q30410275-5BFC59D5-2B9D-43A7-8384-B563DBF1278AQ35666036-5A18449F-3C2B-4797-BD16-DFFE68314A0DQ36155638-2C816ACB-7CDA-499A-832E-E4DCE1D6032CQ36453890-F20148E9-4F33-4DD4-8704-C74E81EB8740Q36798023-477D1FA5-2B3D-46F7-9FAB-C100FE3AFA95Q37357853-2ABC73D9-4C6C-4D42-9547-70CD0FD9BDD4Q37409938-B036D518-4975-4BEE-B6CB-6F013D82EF05Q38813032-5D51FEEF-B545-4750-9FAE-3D6FFC799D6BQ39175403-A69406E0-E9C9-4F10-9D7C-6368CB77185DQ40863140-F4F15630-8A9E-4976-A91C-ABF2820329C5Q44186934-D19D3E70-BBB0-47D3-BFDE-C0FB6A476F89Q44220998-E284D959-2052-456C-BDE5-F16E808699BDQ44302367-354F20AA-E855-4EC5-944B-A7559C725FDBQ45063604-2BDBD897-06D8-43C3-B932-E3E0A8228929Q45752686-27D218DE-E22C-4A77-A09B-B504939EA2BCQ46572934-8DF8A04F-55E2-4C38-B361-894220E147F0Q47594212-365A727D-48DA-4F1A-A11D-6B8F63DEB957Q50113538-35AE180C-2A87-4385-90A8-6F14809F6E82Q50605603-0238E7F3-A4BD-477C-98CB-E75C9B7BFCA2Q50992873-840E6D75-E0FC-4AAE-B21B-DFEDC85300BDQ52855860-AAFA94F7-BF55-4D30-A890-0DFE073BCE29Q53182836-A70E28D2-85F6-45ED-B239-F0397D9C0F1EQ53264830-1BAD05A2-1280-47FB-87BA-3BC27A599F8AQ53340256-65C2D9CE-F546-4759-8F06-F82A4F672701Q57278596-E3DE67E0-FF2C-4F34-B633-580CA29F3542Q57526218-9EBBF7DE-D326-4036-AE9C-30B20BF2F745Q57526238-41D5B356-23A0-452F-97D4-25D990892756
P2860
Time-dependent density functional theory calculations of the spectroscopy of core electrons.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 16 August 2010
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Time-dependent density functio ...... pectroscopy of core electrons.
@en
Time-dependent density functio ...... pectroscopy of core electrons.
@nl
type
label
Time-dependent density functio ...... pectroscopy of core electrons.
@en
Time-dependent density functio ...... pectroscopy of core electrons.
@nl
prefLabel
Time-dependent density functio ...... pectroscopy of core electrons.
@en
Time-dependent density functio ...... pectroscopy of core electrons.
@nl
P2860
P356
P1476
Time-dependent density functio ...... spectroscopy of core electrons
@en
P2093
Frans A Asmuruf
P2860
P304
12024-12039
P356
10.1039/C002207A
P407
P577
2010-08-16T00:00:00Z