about
Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring.Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations.Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations.Quantitative assessment of the carbocation/carbene character of the gold-carbene bond.Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases.A photoelectron and double photoionization study of the valence electronic structure of 1,4-bromofluorobenzene.Intermolecular interaction in the NH3-H2 and H2O-H2 complexes by molecular beam scattering experiments: the role of charge transfer.Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra.Ion pairing in cationic olefin-gold(I) complexes.Double photoionization of thiophene and bromine-substituted thiophenes.The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines.13 C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes.A combined NMR/DFT study on the ion pair structure of [(PR1(2)R2)Au(η2-3-hexyne)]BF4 complexes.An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes.Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond.Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis.Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.Ab initio molecular dynamics simulations of elimination reactions in water solution: exploring the borderline region between the E1cb and E2 reaction mechanisms.Ultrafast Molecular Three-Electron Auger Decay.Electron density fitting for the Coulomb problem in relativistic density-functional theory.An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach.Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization.Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory.The gold(iii)-CO bond: a missing piece in the gold carbonyl complex landscape.Ligand Effect on Bonding in Gold(III) Carbonyl Complexesπ Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis.Auger electron angular distribution of double core-hole states in the molecular reference frame.How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes† †Electronic supplementary information (ESI) available: Additional figures and DFT-optimized XYZ geometries for all the coThe Electronic Structure of Alkali Aurides. A Four-Component Dirac−Kohn−Sham StudyExperimental Evidence of Chemical Components in the Bonding of Helium and Neon with Neutral MoleculesObserving Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger SpectraOn the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) ComplexesThe Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster MethodsAn indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculationsNuclear electric quadrupole moment of goldRadiationless decay in the region of the 2t2g and 4eg resonances in SF6Site-selected Auger electron spectroscopy of N2OEffects of nuclear dynamics in the low-kinetic-energy Auger spectra of CO and CO2Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry
P50
Q34562094-42F46595-922B-4CBA-B223-95709F0292EDQ35848105-32312A0C-948D-4CA5-9572-73B13E9F14C7Q37889131-7CEC5F76-8C10-46F4-814F-AB328E1D86D8Q39951159-70E159E6-78BF-4EDF-A6D0-4BF4C67FE3AAQ40751529-8624F830-7B62-40BC-A982-DC81C95C1C1FQ40935058-A27ED3CF-8260-43C0-AAB3-6E3C8E28546DQ43241409-EEA5B568-3C67-4D83-A95E-0375306AD90CQ45205673-80F33982-E584-41CF-878D-0AF1B1FC21A4Q46119769-2D8661BE-5EDE-427D-BAA4-6974062815BFQ46120819-A65492EC-0939-4FA9-91A5-24DA5B53770AQ46186431-ACD1F370-AD96-40F4-A10C-C713E971054CQ46221606-4169F30C-398B-43F4-8BA7-6196788B9A53Q46377603-BAF983DE-0850-4E4F-B339-CA47B947A7F4Q46861300-334470D2-6834-48CC-AA78-A97D12E1C4BFQ46922591-2F8C0FE1-AEFC-4215-8292-27DB7005F3F6Q47998535-0BCBABCF-3411-4A13-B32F-C9C7AC711D0EQ48042995-43E6A3B8-545A-476B-AEC1-C185AA1E7B68Q48050241-B5731C0E-9BE2-4B3A-B008-34002D9E3F38Q50092880-916E28F0-4908-4693-8323-FB6D8D8C11CAQ50699059-39DC6176-4B2E-4593-B419-E744D44F96F0Q51630819-2D311973-1CEE-45CB-8D15-2DA0279D4918Q51723843-46EF8408-B796-4664-ABE7-F6F1336821A3Q51870687-F14A6A9F-CA22-4A3D-893E-054FED39357BQ51889601-34599E8A-0623-4D9A-8448-5BACB22BFC68Q52745181-35FD2DC4-A8E9-4A38-994B-686F75A3FE78Q53058213-E8A871C7-D92C-4BE4-9A74-821A8D8272C4Q53113410-31F82C77-26B2-4BC9-8445-792FDF0D5AC2Q53457019-40F17760-4A14-4495-8F27-9B28F94E7361Q55113780-0BE9EB9E-4541-4FC3-8F28-DF7A3814A83BQ56113785-3513211E-E889-4D54-8932-EC6005233FF6Q56803907-22B51617-A1BC-4305-B5FE-1C32081DE73DQ57742203-BB4155EB-A804-4ED0-861A-79DEF19923ECQ58217780-D9312337-1DE6-448A-BA67-8EA0FB262B1DQ58738263-FDEA7AA9-310B-4394-A80D-21982AED8CB5Q58738271-9B9D815F-69AA-42F7-982A-D12F322EE463Q58738284-0E3A6755-AE95-4464-9866-641B9DF70F76Q59427484-141E2E45-94EE-4000-AF06-312903AA0B47Q59428020-275DC0FC-18EB-427B-A141-961BEDBBF6C1Q59428032-F6B7D475-A269-468C-9BD2-3CB7C0B17B39Q60049468-94E4A36B-7E97-45CE-B271-F72D0B15914F
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Francesco Tarantelli
@ast
Francesco Tarantelli
@en
Francesco Tarantelli
@es
Francesco Tarantelli
@nl
Francesco Tarantelli
@sl
type
label
Francesco Tarantelli
@ast
Francesco Tarantelli
@en
Francesco Tarantelli
@es
Francesco Tarantelli
@nl
Francesco Tarantelli
@sl
prefLabel
Francesco Tarantelli
@ast
Francesco Tarantelli
@en
Francesco Tarantelli
@es
Francesco Tarantelli
@nl
Francesco Tarantelli
@sl
P1053
H-5798-2013
P106
P1153
6701776326
P21
P31
P3829
P496
0000-0002-1285-0606