about
High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.High-dimensional ab initio potential energy surfaces for reaction dynamics calculations.Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces.Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2Cl Reaction.Anchoring the Absolute Proton Affinity Scale.On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface.Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer.Quantum dynamics study of the F + CH4 → HF + CH3 reaction on an ab initio potential energy surface.Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters.Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.Does the Cl + CH4 → H + CH3Cl Reaction Proceed via Walden Inversion?Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the Cl- + CH3I Reaction.Influence of the leaving group on the dynamics of a gas-phase SN2 reaction.Deciphering Front-Side Complex Formation in SN2 Reactions via Dynamics Mapping.Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X- + NH2Y [X, Y = F, Cl, Br, I] Reactions.Mode-Specific SN2 Reaction Dynamics.Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface.The fourth age of quantum chemistry: molecules in motion.Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2.Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface.An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions.Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction.A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface.CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction.Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex.Adiabatic Jacobi corrections for H2+-like systems.Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.
P50
Q33628979-3EB72DE2-B3DD-4BF9-92F6-6A9E1C31FAB0Q35991553-F82F735C-D37E-47A4-A075-CA07C85CDB73Q37852567-C0B7C329-92E1-425B-A46B-CD2C3943BBF0Q38193585-0E4DE6F0-D980-47D0-AF4D-26E63C83B5EFQ38880080-6507CC48-5E2F-4AFD-B0F7-764C142B3786Q40064933-987C4B31-B9E3-421B-AB9D-0995076B4E05Q43043635-0E24B9C5-2618-4B6D-AA62-96F4F86D2338Q43691254-85DFE8EE-7AB3-4519-9CE4-D6FA5654FE0EQ44724992-7B4C1981-A6E7-4452-9F1F-45D441E8D7A9Q45215717-ECD69AC8-1640-4A80-8CF7-2482A9DCE8D5Q45386402-054302FF-5299-43B6-A3D7-72C40E96E4A6Q46408239-455AED30-5346-4330-97CE-FADA29316857Q46568971-089893FF-D11A-410A-AFF9-B2AE570B282EQ46666558-A7A6CB37-EA92-4693-ABB1-FF03815F05E9Q47424472-2E244284-52A0-4004-A551-74C6BFDE5EB5Q47756806-BA217A94-5F5E-4ABB-8DAD-A081EB421158Q48048428-18CB54AF-1DE7-43E0-BBF3-AAADE19200A9Q48052315-4479AB2C-845A-4480-88A4-3EFCAF15FD37Q48058096-5027F28E-E5A0-408C-AC10-C35418A73679Q48257622-47A429DE-3A01-45BF-9139-3772B3F451F9Q48299264-FF1A8F80-7AE2-4C50-85B5-FD169C34CE38Q49842627-1E1C18B7-3881-4ECB-A6CD-C7C9D7FB6A02Q50597271-228228DA-BA38-4B13-AE1E-AA3B85D45788Q51051350-33C644CA-436E-4D00-B043-8EA05F1CC565Q51286818-2713EED0-8C78-4D33-AA58-2B7F10222490Q51519109-CB2AA656-625C-4871-9837-917FB8A24098Q51599305-49372852-9150-44A6-8864-99123A1A971EQ51603937-80A0FBD2-9137-406B-85E4-8A40C7EE11F3Q51605475-49C4AFEC-C445-48DE-A753-76A3BC58DF05Q51605515-34EA56BF-C592-4748-AB70-536539CE0398Q51609323-F6F010F3-DE3C-4E1D-9285-2750F94310B6Q51610832-94D7929A-9B05-4762-9821-AA6D9B903D17Q51612770-3975AE2C-CEAE-45CF-9B05-030E0C227A44Q51614222-63199AAF-288C-44C5-ADB3-947D3BC32B31Q51615043-28362C7E-7807-4D3B-92B6-29109A571CECQ51617330-56FAEFA5-F569-47B0-A4B4-F1A8E62A9C90Q51617753-3D151F9A-C136-43AC-A7C2-2DD78BE1A3FEQ51620648-71383806-901A-42E3-B0F6-926759B5E348Q51628021-CC17AEAA-E6BA-4DB2-A539-B18E7C36CAC5Q51906869-EE69BF42-D300-42C6-A033-A95873279AE1
P50
description
(1981–) magyar kémikus
@hu
Hongaars onderzoeker
@nl
hulumtues
@sq
investigador húngaru
@ast
researcher
@en
taighdeoir
@ga
հետազոտող
@hy
name
Czakó Gábor
@hu
Gabor Czako
@sq
Gábor Czakó
@en
Gábor Czakó
@es
Gábor Czakó
@ga
Gábor Czakó
@nl
Gábor Czakó
@sl
type
label
Czakó Gábor
@hu
Gabor Czako
@sq
Gábor Czakó
@en
Gábor Czakó
@es
Gábor Czakó
@ga
Gábor Czakó
@nl
Gábor Czakó
@sl
altLabel
Gábor Czakó
@sq
prefLabel
Czakó Gábor
@hu
Gabor Czako
@sq
Gábor Czakó
@en
Gábor Czakó
@es
Gábor Czakó
@ga
Gábor Czakó
@nl
Gábor Czakó
@sl
P108
P1053
U-1091-2017
P106
P19
P21
P27
P31
P3829
P496
0000-0001-5136-4777
P569
1981-01-01T00:00:00Z