List of works - Edit Mátyus

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

Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule

scientific article

Calculating splittings between energy levels of different symmetry using path-integral methods

scientific article published on 01 March 2016

Capture of hydroxymethylene and its fast disappearance through tunnelling

scientific article published in Nature

Computer simulation of antimicrobial peptides

scientific article

Conformers and photochemistry of propyl nitrites: a matrix isolation study

scientific article published on 01 January 2007

Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling

scientific article published on 30 July 2018

Effective non-adiabatic Hamiltonians for the quantum nuclear motion over coupled electronic states

scientific article published on 01 July 2019

Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory

Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations

article published in 2013

Erratum: "Generalized elimination of the global translation from explicitly correlated Gaussian functions" [J. Chem. Phys. 148, 084112 (2018)]

scientific article published on 01 July 2019

Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

scientific article published on 20 January 2020

Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations

scientific article published on 01 November 2018

Extracting elements of molecular structure from the all-particle wave function

scientific article published on 01 November 2011

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

article

Full-dimensional (12D) variational vibrational states of CH4·F-: Interplay of anharmonicity and tunneling

scientific article published on 01 October 2019

Generalized elimination of the global translation from explicitly correlated Gaussian functions

scientific article published in February 2018

H3 + as a five-body problem described with explicitly correlated Gaussian basis sets

scientific article published on 01 October 2019

Infrared signatures of the NCCO radical

article published in 2009

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 structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation ⬇️

scientific article published on July 14, 2012

Non-adiabatic mass correction for excited states of molecular hydrogen: Improvement for the outer-well HH¯ 1Σg + term values

scientific article published on 01 September 2019

Non-adiabatic mass correction to the rovibrational states of molecules: Numerical application for the H2+ molecular ion

scientific article published on 01 November 2018

Non-adiabatic mass-correction functions and rovibrational states of 4 He2+ ( X 2Σu+ )

scientific article published on 01 November 2018

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 the Calculation of Resonances in Pre-Born–Oppenheimer Molecular Structure Theory ⬇️

scientific article published on June 6, 2013

On the emergence of molecular structure

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

Quantum tunneling splittings from path-integral molecular dynamics

scientific article published on 01 March 2016

Relativistic kinetic-balance condition for explicitly correlated basis functions ⬇️

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

scientific article published in February 2011

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

scientific article published in June 2017

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

scientific article published on 25 April 2012

The fourth age of quantum chemistry: molecules in motion.

scientific article published on 13 October 2011

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

scientific article published in April 2009

Toward breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions

scientific article published on 01 May 2019

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO.

scientific article published in September 2011

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

scientific article published in August 2007

List of works by Edit Mátyus

Anchoring the Absolute Proton Affinity Scale

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

Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule

Calculating splittings between energy levels of different symmetry using path-integral methods

Capture of hydroxymethylene and its fast disappearance through tunnelling

Computer simulation of antimicrobial peptides

Conformers and photochemistry of propyl nitrites: a matrix isolation study

Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling

Effective non-adiabatic Hamiltonians for the quantum nuclear motion over coupled electronic states

Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory

Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations

Erratum: "Generalized elimination of the global translation from explicitly correlated Gaussian functions" [J. Chem. Phys. 148, 084112 (2018)]

Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations

Extracting elements of molecular structure from the all-particle wave function

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

Full-dimensional (12D) variational vibrational states of CH4·F-: Interplay of anharmonicity and tunneling

Generalized elimination of the global translation from explicitly correlated Gaussian functions

H3 + as a five-body problem described with explicitly correlated Gaussian basis sets

Infrared signatures of the NCCO radical

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

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation ⬇️

Non-adiabatic mass correction for excited states of molecular hydrogen: Improvement for the outer-well HH¯ 1Σg + term values

Non-adiabatic mass correction to the rovibrational states of molecules: Numerical application for the H2+ molecular ion

Non-adiabatic mass-correction functions and rovibrational states of 4 He2+ ( X 2Σu+ )

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

On the Calculation of Resonances in Pre-Born–Oppenheimer Molecular Structure Theory ⬇️

On the emergence of molecular structure

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

Quantum tunneling splittings from path-integral molecular dynamics

Relativistic kinetic-balance condition for explicitly correlated basis functions ⬇️

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

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

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

The fourth age of quantum chemistry: molecules in motion.

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

Toward breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO.

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