List of works - Attila G. Császár

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.

scientific article published in September 2017

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

scientific article published in January 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.

scientific article

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.

scientific article

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

scientific article published on 21 November 2013

Accurate empirical rovibrational energies and transitions of H216O

scientific article published on 01 February 2019

Adiabatic Jacobi corrections for H2+-like systems.

scientific article published in January 2007

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

scientific article published on 01 April 2009

Adiabatic approximations to internal rotation

scientific article published on 01 June 2006

Anchoring the Absolute Proton Affinity Scale

scientific article published on August 2008

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

scientific article published on 01 July 2010

Benchmark Thermochemistry of the Hydroperoxyl Radical†

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

scientific article

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

scientific article

Capture of hydroxymethylene and its fast disappearance through tunnelling

scientific article published in Nature

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

scientific article published on 01 February 2014

Complex rovibrational dynamics of the Ar·NO+ complex

scientific article published on 22 February 2017

Conformers of Gaseous Cysteine

scientific article published on 15 May 2009

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

scientific article published on 17 October 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))

scientific article published on 01 May 2003

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

scientific article published on 14 December 2017

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

scientific article published on 10 May 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

scientific article published on 15 June 2015

Electronic states of ketene

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

scientific article published on 12 May 2007

Equilibrium structure and torsional barrier of BH3NH3

scientific article published on 18 April 2008

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

scientific article published on 07 November 2014

Equilibrium vs ground-state planarity of the CONH linkage

scientific article

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

scientific article published on 10 May 2017

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

scientific article

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

scientific article published on 01 April 2010

From bridges to cycles in spectroscopic networks

scientific article published on 10 November 2020

Global spectroscopy of the water monomer.

scientific article published in June 2012

Grid-based empirical improvement of molecular potential energy surfaces

scientific article published on 31 July 2014

HEAT: High accuracy extrapolatedab initiothermochemistry

scientific article published on 01 December 2004

Heterocumulenic carbene nitric oxide radical OCCNO˙

scientific article published on 01 November 2019

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

scientific article published in Science

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

scientific article published in August 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.

scientific article published on April 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.

scientific article published in October 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+

scientific article published on 14 May 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.

scientific article published in October 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.

scientific article published in September 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

scientific article published on 24 February 2022

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

scientific article published on 19 April 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

scientific article published on 17 March 2020

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

scientific article published on 4 June 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.

scientific article

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

scientific article published in August 2009

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

scientific article

Promoting and inhibiting tunneling via nuclear motions.

scientific article published on 11 December 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

scientific article published on 05 March 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.

scientific article published in February 2011

Rotational-vibrational resonance states

scientific article published on 27 May 2020

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

scientific article published on 01 June 2016

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

scientific article published in June 2017

Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues

scientific article published on 01 February 2019

Rovibrational resonances in H2He

scientific article published in February 2018

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

scientific article published on 8 July 2016

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

scientific article published in February 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.

scientific article

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.

scientific article

Spectroscopic signatures of HHe2+ and HHe3

scientific article published on 09 October 2020

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

scientific article published on 06 April 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.

scientific article

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

scientific article published on 22 August 2014

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

scientific article published on 25 April 2012

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

scientific article published on 01 August 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.

scientific article

The fourth age of quantum chemistry: molecules in motion.

scientific article published on 13 October 2011

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

scientific article published on 01 May 2012

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

scientific article published in December 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

scientific article published on January 2015

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

scientific article published in April 2009

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

scientific article published in January 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

scientific article published in August 2007

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

scientific article published on 01 June 2018

Zero-Cost Estimation of Zero-Point Energies.

scientific article

List of works by 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) ⬇️