about
Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral RangeBenchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.The case of the weak N-X bond: Ab initio, semi-experimental, and experimental equilibrium structures of XNO (X = H, F, Cl, OH) and FNO2.Equilibrium vs ground-state planarity of the CONH linkage.Ab initio characterization of building units in peptides and proteins.Semiexperimental equilibrium structures for cis,cis- and trans,trans-1,4-difluorobutadiene by the mixed estimation method and definitive relative energies of the isomers.Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.Four faces of the interaction between ions and aromatic rings.Simple molecules as complex systems.Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.Anchoring the Absolute Proton Affinity Scale.Promoting and inhibiting tunneling via nuclear motions.Toward accurate thermochemistry of the (24)MgH, (25)MgH, and (26)MgH molecules at elevated temperatures: corrections due to unbound states.On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.Ab initio torsional potential and transition frequencies of acetaldehyde.Molecular structure of proline.Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.Spectroscopy of H3+ based on a new high-accuracy global potential energy surface.Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene.Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.Domino Tunneling.Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia.Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of CH5.Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues.Global spectroscopy of the water monomer.Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.Complex rovibrational dynamics of the Ar·NO+ complex.A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters.High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.Grid-based empirical improvement of molecular potential energy surfaces.Rovibrational resonances in H2He.The fourth age of quantum chemistry: molecules in motion.Rotating full- and reduced-dimensional quantum chemical models of molecules.On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules.Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.
P50
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P50
description
researcher
@en
ricercatore
@it
wetenschapper
@nl
հետազոտող
@hy
name
Attila G. Császár
@ast
Attila G. Császár
@en
Attila G. Császár
@es
Attila G. Császár
@nl
Attila G. Császár
@sl
type
label
Attila G. Császár
@ast
Attila G. Császár
@en
Attila G. Császár
@es
Attila G. Császár
@nl
Attila G. Császár
@sl
prefLabel
Attila G. Császár
@ast
Attila G. Császár
@en
Attila G. Császár
@es
Attila G. Császár
@nl
Attila G. Császár
@sl
P214
P244
P106
P1153
7006170430
P21
P214
P244
n2010072397
P2456
P31
P496
0000-0001-5640-191X
P7859
lccn-n2010072397