Edit Matyus

Work

ELTE, Eötvös Loránd University, Institute of Chemistry

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Professor

Hungary

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ELTE, Eötvös Loránd University, Institute of Chemistry

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Associate professor

Hungary

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ELTE, Eötvös Loránd University, Institute of Chemistry

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Assistant professor

Hungary

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ELTE, Eötvös Loránd University, Institute of Chemistry

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Research fellow

Hungary

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University of Cambridge

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Post-doctoral researcher

United Kingdom of Great Britain and Northern Ireland

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ETH Zurich

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ETH Fellow

Switzerland

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Education

ELTE, Eötvös Loránd University

Hungary
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PhD in Theoretical Chemistry

ELTE, Eötvös Loránd University

Hungary
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MSc in Chemistry

Publications

QED corrections to the correlated relativistic energy: One-photon processes

The Journal of Chemical Physics

journal-article

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Journal of Chemical Theory and Computation

journal-article

The Bethe–Salpeter QED Wave Equation for Bound-State Computations of Atoms and Molecules

ACS Physical Chemistry Au

journal-article

Pre–Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems

Physical Review A

journal-article

Relativistic two-electron atomic and molecular energies using LS coupling and double groups: Role of the triplet contributions to singlet states

The Journal of Chemical Physics

journal-article

Evaluation of the Bethe Logarithm: From Atom to Chemical Reaction

The Journal of Physical Chemistry A

journal-article

Vibrational infrared and Raman spectra of HCOOH from variational computations

Physical Chemistry Chemical Physics

journal-article

Exact quantum dynamics developments for floppy molecular systems and complexes

Chemical Communications

journal-article

Pre-Born–Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen

Molecular Physics

journal-article

High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark

Physical Chemistry Chemical Physics

journal-article

Variational vs perturbative relativistic energies for small and light atomic and molecular systems

The Journal of Chemical Physics

journal-article

On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians

International Journal of Quantum Chemistry

journal-article

Variational vibrational states of HCOOH

Journal of Molecular Spectroscopy

journal-article

On the Breit interaction in an explicitly correlated variational Dirac–Coulomb framework

The Journal of Chemical Physics

journal-article

Variational Dirac–Coulomb explicitly correlated computations for atoms and molecules

The Journal of Chemical Physics

journal-article

Lower Bounds for Nonrelativistic Atomic Energies

ACS Physical Chemistry Au

journal-article

Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates

Physical Chemistry Chemical Physics

journal-article

All-order explicitly correlated relativistic computations for atoms and molecules

The Journal of Chemical Physics

journal-article

Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: Case study for the methane–water dimer

The Journal of Chemical Physics

journal-article

Orientational decoherence within molecules and emergence of the molecular shape

The Journal of Chemical Physics

journal-article

Nonadiabatic, Relativistic, and Leading-Order QED Corrections for Rovibrational Intervals of He42+ ( X Σ2u+ )

Physical Review Letters

journal-article

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

Physical Chemistry Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

Bound and unbound rovibrational states of the methane-argon dimer

Molecular Physics

journal-article

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

The Journal of Chemical Physics

journal-article

Pre-Born–Oppenheimer molecular structure theory

Molecular Physics

journal-article

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

Physical Chemistry Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

H 3 + as a five-body problem described with explicitly correlated Gaussian basis sets

The Journal of Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

Computation of rovibronic resonances of molecular hydrogen: EFΣg+1 inner-well rotational states

Physical Review A

journal-article

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

The Journal of Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

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

Journal of Chemical Theory and Computation

journal-article

Generalized elimination of the global translation from explicitly correlated Gaussian functions

The Journal of Chemical Physics

journal-article

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

Physical Chemistry Chemical Physics

journal-article

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

The Journal of Chemical Physics

journal-article

Quantum tunneling splittings from path-integral molecular dynamics

The Journal of Chemical Physics

journal-article

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

Physical Chemistry Chemical Physics

journal-article

Relativistic kinetic-balance condition for explicitly correlated basis functions

Journal of Physics B: Atomic, Molecular and Optical Physics

journal-article

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

Journal of Chemical Physics

journal-article

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

Journal of Chemical Physics

journal-article

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

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

journal-article

Analysis of the Rotational-Vibrational States of the Molecular Ion H 3 +

Journal of Chemical Theory and Computation

journal-article

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

Molecular Physics

journal-article

On the calculation of resonances in pre-born-oppenheimer molecular structure theory

Journal of Physical Chemistry A

journal-article

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

Journal of Chemical Physics

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Temperature-dependent, effective structures of the 14NH 3 and 14ND 3 molecules

Journal of Physical Chemistry A

journal-article

The fourth age of quantum chemistry: Molecules in motion

Physical Chemistry Chemical Physics

journal-article

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

Journal of Chemical Physics

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On the emergence of molecular structure

Physical Review A - Atomic, Molecular, and Optical Physics

journal-article

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

Journal of Chemical Physics

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

Journal of Chemical Physics

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

Journal of Chemical Physics

journal-article

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

Journal of Quantitative Spectroscopy and Radiative Transfer

journal-article

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

Journal of Physical Chemistry A

journal-article

Infrared signatures of the NCCO radical

Physical Chemistry Chemical Physics

journal-article

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

Journal of Chemical Physics

journal-article

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

Journal of Chemical Physics

journal-article

Anchoring the absolute proton affinity scale

Journal of Chemical Theory and Computation

journal-article

Capture of hydroxymethylene and its fast disappearance through tunnelling

Nature

journal-article

Chapter 9 An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules

Annual Reports in Computational Chemistry

book

Chapter 9 An Active Database Approach to Complete Rotational–Vibrational Spectra of Small Molecules

Annual Reports in Computational Chemistry

other

Conformers and photochemistry of propyl nitrites: A matrix isolation study

Journal of Physical Chemistry A

journal-article

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

Journal of Chemical Physics

journal-article

Deconvolution of ultrafast kinetic data with inverse filtering

Radiation Physics and Chemistry

journal-article