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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.H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations.Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study.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.Fluorinated beta-diketonate diglyme lanthanide complexes as new second-order nonlinear optical chromophores: the role of f electrons in the dipolar and octupolar contribution to quadratic hyperpolarizability.Oligothiophenes nano-organized on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation.Intermolecular interaction in the NH3-H2 and H2O-H2 complexes by molecular beam scattering experiments: the role of charge transfer.Ion pairing in cationic olefin-gold(I) complexes.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.Charge-displacement analysis via natural orbitals for chemical valence in the four-component relativistic framework.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.Back-Donation in High-Valent d0 Metal Complexes: Does It Exist? The Case of NbV.Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States.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.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.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 MoleculesOn 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 goldCharge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistryFrontispiece: Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional TheoryThe ligand effect on the oxidative addition of dioxygen to gold(i)–hydride complexesDioxygen insertion into the gold(i)–hydride bond: spin orbit coupling effects in the spotlight for oxidative additionAlkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement AnalysisHydration and alkoxylation of alkynes catalyzed by NHC–Au–OTf
P50
Q35848105-EE3A62FD-BCF3-4F74-A653-06F0091335B0Q37889131-293D9442-38A7-4FB5-A69F-CA78D770E8DCQ39951159-C317428C-E734-48A3-8D4E-C56AA8318254Q40368012-FB155D18-FB05-4475-B44F-EA1D14CF0D77Q40733056-E40B5906-F206-4B7B-A8AA-47E570D711B0Q40751529-222E176A-0619-48B0-8BAA-5986B4F4D412Q40935058-19AE6F08-C8FF-4325-B730-BFAE72C66A3FQ43131632-F0A28507-4303-46D1-B446-C1E1CAA2C4E1Q43257817-9E8D700C-B978-4653-BCC7-BBAC57BBC17FQ45205673-2CCCE2E7-D82E-429E-9E46-62486F82A038Q46120819-687036A6-AD7F-466B-8D46-27E317E14E40Q46377603-9480AF5D-4F97-4591-85B9-AEC6EEDAA526Q46861300-6E46666F-952A-4D58-A37A-AF868BA19153Q46922591-FC4B61B6-CA1D-45DA-8FF1-ABE1D7C3E0CEQ47554337-8855A204-EF6F-470B-8D98-C29B43F79657Q47998535-F852F611-1A65-43C4-B438-097381A694C3Q48042995-E72492BE-4AD0-4004-A044-308579C53071Q48050241-D649F37A-F398-4F61-9173-AD8DDA093074Q48146529-2A69DF3E-8F45-423D-ADD0-49CD9FA35BECQ50782544-12804606-B5FD-4F4C-8D5D-0E51BC503D4DQ51056830-5086DD3B-3787-4E25-99BE-97D0F1FBFF0FQ51630819-2FD775E3-48AA-4626-B8A9-7165C412109CQ51723843-926402BF-DFA7-4A0C-A92C-6494F3DC08B9Q51889601-E5CDA7D7-7417-4034-B603-C7BDCD2AEE12Q52745181-4E1EAC27-8332-4995-9DF9-D70BB766351FQ53058213-BB1E5A80-2A2C-4D85-ADFA-CFE077FE624EQ53113410-4667C8C5-2E26-4DC8-9D8D-6390EAA6A0F4Q55113780-7AD6F9AC-3E26-466B-A793-2415295CF200Q56113785-8C370AA2-B902-44EB-9D75-628D5506A813Q56803907-B1F20DF7-E9BF-493C-B49B-1C0FA7C9E4B8Q58217780-9BAF04D8-88DA-4917-B95E-7684840F079EQ58738263-862DD167-C76B-43AA-89C2-0D52B987051FQ58738271-8B321113-B83A-409F-8ECE-7AEDB7AA3961Q58738284-C184463F-4CBA-4159-824A-E695FAE4D791Q60049468-74BC13B8-1D51-4858-A59F-2B0A89A4B8C3Q60210343-85D571DC-A492-46C0-B80B-F356312124CEQ60210366-617F99A7-77B5-448D-8C9C-68AF62EBE92EQ60210377-BFBDB372-B225-415E-8833-FEE8F868338CQ64033700-8CF80C72-59C5-49AE-B2E2-A00C8D9A7C27Q64033702-F94FF683-CD75-4768-993F-8583CD9F264F
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Leonardo Belpassi
@ast
Leonardo Belpassi
@en
Leonardo Belpassi
@es
Leonardo Belpassi
@nl
Leonardo Belpassi
@sl
type
label
Leonardo Belpassi
@ast
Leonardo Belpassi
@en
Leonardo Belpassi
@es
Leonardo Belpassi
@nl
Leonardo Belpassi
@sl
prefLabel
Leonardo Belpassi
@ast
Leonardo Belpassi
@en
Leonardo Belpassi
@es
Leonardo Belpassi
@nl
Leonardo Belpassi
@sl
P1053
Q-1153-2016
P106
P1153
8396011000
P21
P31
P3829
P496
0000-0002-2888-4990