about
Similarities and differences between cobalamins and cobaloximes. Accurate structural determination of methylcobalamin and of LiCl- and KCl-containing cyanocobalamins by synchrotron radiation.Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization.Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.S2p core level spectroscopy of short chain oligothiophenes.The valence electronic structure and conformational flexibility of epichlorohydrin.New Formulation and Implementation of Vibrational Self-Consistent Field Theory.Time dependent density functional study of the photoionization dynamics of SF6.Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex SystemsPd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanoclusterExtension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24Appearance of Plasmons in FullerenesComputational characterization of the HOMO-2 photoemission intensity oscillations in C60Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparisonRecent advances in molecular photoionization by density functional theory based approachesPhotoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theoryPhotoionization cross section and angular distribution calculations of carbon tetrafluorideTime dependent density functional investigation of the near-edge absorption spectra of V2O53d photoionization along the xenon isoelectronic sequenceConvergence of the multicenter B-spline DFT approach for the continuumPhotoionization of mercury: A relativistic time-dependent density-functional-theory approachTime dependent density functional photoionization of CH4, NH3, H2O and HFValence and core photoemission in M@C60(M = Be, Mg, Ca)Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron SpectroscopiesThe dipole and non-dipole parameters of the N K shell of the N2molecule up to 80 eV above thresholdUsing Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational CalculationsA hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on gridsMolecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2Near threshold photoionization of the ground and first excited states of C(2)Photoelectron trapping in N2O 7sigma-->ksigma resonant ionizationA virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular propertiesA multicentric approach to the calculation of nondipolar effects in molecular photoemissionVibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approachesPotential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculationsDensity functional theory for molecular multiphoton ionization in the perturbative regimeCorrelation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational studyEffect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2CPhotoionization Dynamics of the Tetraoxo Complexes OsO4 and RuO4An efficient hybrid scheme for time dependent density functional theory
P50
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P50
description
onderzoeker
@nl
researcher ORCID ID = 0000-0002-8225-6119
@en
name
Daniele Toffoli
@ast
Daniele Toffoli
@en
Daniele Toffoli
@es
Daniele Toffoli
@nl
type
label
Daniele Toffoli
@ast
Daniele Toffoli
@en
Daniele Toffoli
@es
Daniele Toffoli
@nl
prefLabel
Daniele Toffoli
@ast
Daniele Toffoli
@en
Daniele Toffoli
@es
Daniele Toffoli
@nl
P106
P1153
6602573220
P31
P496
0000-0002-8225-6119