Lista de obras - Attila G. Császár - Dominio Público Uruguay

A database of water transitions from experiment and theory (IUPAC Technical Report)

article

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.

artículo científico publicado en 2017

A new ab initio ground-state dipole moment surface for the water molecule

artículo científico publicado en 2008

A theoretical case study of type I and type II beta-turns

scientific article published on 01 March 2003

Ab initio characterization of building units in peptides and proteins.

artículo científico publicado en 1999

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system

Ab initio rovibrational spectroscopy of hydrogen sulfide

Ab initio torsional potential and transition frequencies of acetaldehyde.

artículo científico publicado en 2004

Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.

artículo científico publicado en 2013

Accurate empirical rovibrational energies and transitions of H216O

scientific article published on 01 February 2019

Adiabatic Jacobi corrections for H2+-like systems.

artículo científico publicado en 2007

Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues

artículo científico publicado en 2009

Adiabatic approximations to internal rotation

scientific article published on 01 June 2006

Anchoring the Absolute Proton Affinity Scale

artículo científico publicado en 2008

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

artículo científico publicado en 2010

Benchmark Thermochemistry of the Hydroperoxyl Radical†

Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.

artículo científico publicado en 2012

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

article

Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues

artículo científico publicado en 2012

Capture of hydroxymethylene and its fast disappearance through tunnelling

artículo científico publicado en 2008

Communication: rigidity of the molecular ion H(+)(5)

scientific article published on 01 February 2014

Complex rovibrational dynamics of the Ar·NO+ complex

artículo científico publicado en 2017

Conformers of Gaseous Cysteine

artículo científico publicado en 2009

Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes

artículo científico publicado en 2018

Controlling tunneling in ammonia isotopomers

scientific article published on 01 January 2019

Definitive ab initio studies of model SN2 reactions CH(3)X+F- (X=F, Cl, CN, OH, SH, NH(2), PH(2))

artículo científico publicado en 2003

Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.

artículo científico publicado en 2017

Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na2

artículo científico publicado en 2018

Do the mercaptocarbene (H–C–S–H) and selenocarbene (H–C–Se–H) congeners of hydroxycarbene (H–C–O–H) undergo 1,2-H-tunneling?

article published in 2011

Domino Tunneling

artículo científico publicado en 2015

Electronic states of ketene

Electrostatic versus nonelectrostatic effects in DNA sequence discrimination by divalent ions Mg2+ and Mn2+

artículo científico publicado en 2007

Equilibrium structure and torsional barrier of BH3NH3

artículo científico publicado en 2008

Equilibrium structures of three-, four-, five-, six-, and seven-membered unsaturated N-containing heterocycles

artículo científico publicado en 2014

Equilibrium vs ground-state planarity of the CONH linkage

artículo científico publicado en 2007

Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water

article

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

article

First-principles rotation–vibration spectrum of water above dissociation

article

Four faces of the interaction between ions and aromatic rings

artículo científico

Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene.

artículo científico publicado en 2017

From a network of computed reaction enthalpies to atom-based thermochemistry (NEAT)

artículo científico publicado en 2010

From bridges to cycles in spectroscopic networks

artículo científico publicado en 2020

Global spectroscopy of the water monomer.

artículo científico publicado en 2012

Grid-based empirical improvement of molecular potential energy surfaces

artículo científico publicado en 2014

HEAT: High accuracy extrapolatedab initiothermochemistry

artículo científico publicado en 2004

Heterocumulenic carbene nitric oxide radical OCCNO˙

artículo científico publicado en 2019

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

artículo científico publicado en 2003

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

artículo científico publicado en 2006

Higher-order relativistic corrections to the vibration–rotation levels of H2S

article

IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

article

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

article

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

article

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

article

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

article

Infrared Signatures of the HHen+ and DHen+ (n = 3-6) Complexes

scientific article published on 28 August 2019

Infrared signatures of the NCCO radical

article published in 2009

Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.

artículo científico publicado en 2016

Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

article

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

artículo científico publicado en 2010

MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of48Ti16O ⬇️

MARVEL analysis of the measured high-resolution rovibrational spectra of C 2 H 2

MARVEL analysis of the measured high-resolution spectra of 14NH3

article

MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+ ⬇️

artículo científico publicado el 14 de mayo de 2013

MARVEL: measured active rotational–vibrational energy levels

article

Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O

scientific article published in the Astrophysical Journal

Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.

artículo científico publicado en 2014

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

scientific article published on 01 June 2019

Molecular structure of proline.

artículo científico publicado en 2004

Molecular structures of the two most stable conformers of free glycine

scientific article published on 01 June 2007

Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order

artículo científico publicado en 2022

Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia.

artículo científico publicado en 2013

On equilibrium structures of the water molecule

article published in 2005

On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity

artículo científico publicado en 2020

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.

artículo científico publicado en 2010

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.

artículo científico publicado en 2017

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

artículo científico publicado en 2009

Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range

artículo científico publicado en 2012

Promoting and inhibiting tunneling via nuclear motions.

artículo científico publicado en 2015

Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report) ⬇️

article

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2 ⬇️

artículo científico publicado el 5 de marzo de 2013

Relativistic correction to the potential energy surface and vibration-rotation levels of water

article

Rotating full- and reduced-dimensional quantum chemical models of molecules.

artículo científico publicado en 2011

Rotational-vibrational resonance states

artículo científico publicado en 2020

Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes

artículo científico publicado en 2016

Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.

artículo científico publicado en 2017

Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues

artículo científico publicado en 2019

Rovibrational resonances in H2He

artículo científico publicado en 2018

Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

artículo científico publicado en 2016

Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters

artículo científico publicado en 2007

Semiexperimental equilibrium structures for cis,cis- and trans,trans-1,4-difluorobutadiene by the mixed estimation method and definitive relative energies of the isomers.

artículo científico publicado en 2013

Semispectroscopic and quantitative structure-property relationship estimates of the equilibrium and vibrationally averaged structure and dipole moment of 1-buten-3-yne

scientific article published on 01 June 2005

Simple molecules as complex systems.

artículo científico publicado en 2014

Spectroscopic signatures of HHe2+ and HHe3

artículo científico publicado en 2020

Spectroscopic-network-assisted precision spectroscopy and its application to water

artículo científico publicado en 2020

Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water

article published in 2006

Spectroscopy of H3+ based on a new high-accuracy global potential energy surface.

artículo científico publicado en 2012

State-selective spectroscopy of water up to its first dissociation limit

scientific article published on 01 December 2009

Surprising quenching of the spin-orbit interaction significantly diminishes H2O···X [X = F, Cl, Br, I] dissociation energies

artículo científico publicado en 2014

Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.

artículo científico publicado en 2012

The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

artículo científico publicado en 2006

The [FHCl]−molecular anion: Structural aspects, global surface, and vibrational eigenspectrum

article

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.

artículo científico publicado en 2006

The fourth age of quantum chemistry: molecules in motion.

artículo científico publicado en 2011

The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

artículo científico publicado en 2012

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

artículo científico publicado en 2017

Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer

scientific article published on 18 June 2019

Toward accurate thermochemistry of the (24)MgH, (25)MgH, and (26)MgH molecules at elevated temperatures: corrections due to unbound states

artículo científico publicado en 2015

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.

artículo científico publicado en 2009

Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.

artículo científico publicado en 2005

Two-electron relativistic corrections to the potential energy surface and vibration–rotation levels of water

article

Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation

artículo científico publicado en 2007

Vibrational quantum graphs and their application to the quantum dynamics of CH5

artículo científico publicado en 2018

Zero-Cost Estimation of Zero-Point Energies.

artículo científico publicado en 2015

Lista de obras de Attila G. Császár

A database of water transitions from experiment and theory (IUPAC Technical Report)

A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.

A new ab initio ground-state dipole moment surface for the water molecule

A theoretical case study of type I and type II beta-turns

Ab initio characterization of building units in peptides and proteins.

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system

Ab initio rovibrational spectroscopy of hydrogen sulfide

Ab initio torsional potential and transition frequencies of acetaldehyde.

Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.

Accurate empirical rovibrational energies and transitions of H216O

Adiabatic Jacobi corrections for H2+-like systems.

Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues

Adiabatic approximations to internal rotation

Anchoring the Absolute Proton Affinity Scale

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

Benchmark Thermochemistry of the Hydroperoxyl Radical†

Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues

Capture of hydroxymethylene and its fast disappearance through tunnelling

Communication: rigidity of the molecular ion H(+)(5)

Complex rovibrational dynamics of the Ar·NO+ complex

Conformers of Gaseous Cysteine

Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling Regimes

Controlling tunneling in ammonia isotopomers

Definitive ab initio studies of model SN2 reactions CH(3)X+F- (X=F, Cl, CN, OH, SH, NH(2), PH(2))

Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.

Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na2

Do the mercaptocarbene (H–C–S–H) and selenocarbene (H–C–Se–H) congeners of hydroxycarbene (H–C–O–H) undergo 1,2-H-tunneling?

Domino Tunneling

Electronic states of ketene

Electrostatic versus nonelectrostatic effects in DNA sequence discrimination by divalent ions Mg2+ and Mn2+

Equilibrium structure and torsional barrier of BH3NH3

Equilibrium structures of three-, four-, five-, six-, and seven-membered unsaturated N-containing heterocycles

Equilibrium vs ground-state planarity of the CONH linkage

Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

First-principles rotation–vibration spectrum of water above dissociation

Four faces of the interaction between ions and aromatic rings

Fourier Transform Microwave Spectrum of Propene-3-d1 (CH2═CHCH2D), Quadrupole Coupling Constants of Deuterium, and a Semiexperimental Equilibrium Structure of Propene.

From a network of computed reaction enthalpies to atom-based thermochemistry (NEAT)

From bridges to cycles in spectroscopic networks

Global spectroscopy of the water monomer.

Grid-based empirical improvement of molecular potential energy surfaces

HEAT: High accuracy extrapolatedab initiothermochemistry

Heterocumulenic carbene nitric oxide radical OCCNO˙

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

Higher-order relativistic corrections to the vibration–rotation levels of H2S

IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

Infrared Signatures of the HHen+ and DHen+ (n = 3-6) Complexes

Infrared signatures of the NCCO radical

Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.

Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments?

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of48Ti16O ⬇️

MARVEL analysis of the measured high-resolution rovibrational spectra of C 2 H 2

MARVEL analysis of the measured high-resolution spectra of 14NH3

MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+ ⬇️

MARVEL: measured active rotational–vibrational energy levels

Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O

Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

Molecular structure of proline.

Molecular structures of the two most stable conformers of free glycine

Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order

Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia.

On equilibrium structures of the water molecule

On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.

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.

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range

Promoting and inhibiting tunneling via nuclear motions.

Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report) ⬇️