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About

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

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

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Journal of Chemical Theory and Computation

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

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The Journal of Chemical Physics

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

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Molecular Physics

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

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ACS Physical Chemistry Au

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

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Physical Review A

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

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The Journal of Chemical Physics

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Evaluation of the Bethe Logarithm: From Atom to Chemical Reaction

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The Journal of Physical Chemistry A

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Exact quantum dynamics developments for floppy molecular systems and complexes

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Chemical Communications

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Vibrational infrared and Raman spectra of HCOOH from variational computations

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Physical Chemistry Chemical Physics

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

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The Journal of Chemical Physics

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

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International Journal of Quantum Chemistry

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Variational vibrational states of HCOOH

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Journal of Molecular Spectroscopy

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

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The Journal of Chemical Physics

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Variational Dirac–Coulomb explicitly correlated computations for atoms and molecules

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The Journal of Chemical Physics

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Lower Bounds for Nonrelativistic Atomic Energies

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ACS Physical Chemistry Au

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

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Physical Chemistry Chemical Physics

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All-order explicitly correlated relativistic computations for atoms and molecules

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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Orientational decoherence within molecules and emergence of the molecular shape

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The Journal of Chemical Physics

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

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Physical Chemistry Chemical Physics

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

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Physical Review Letters

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

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Physical Chemistry Chemical Physics

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

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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

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Physical Review A

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

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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Bound and unbound rovibrational states of the methane-argon dimer

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Molecular Physics

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

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The Journal of Chemical Physics

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

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Physical Chemistry Chemical Physics

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Pre-Born–Oppenheimer molecular structure theory

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Molecular Physics

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

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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

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The Journal of Chemical Physics

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

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Journal of Chemical Theory and Computation

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Generalized elimination of the global translation from explicitly correlated Gaussian functions

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The Journal of Chemical Physics

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

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Physical Chemistry Chemical Physics

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

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The Journal of Chemical Physics

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Quantum tunneling splittings from path-integral molecular dynamics

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The Journal of Chemical Physics

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

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Physical Chemistry Chemical Physics

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Relativistic kinetic-balance condition for explicitly correlated basis functions

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Journal of Physics B: Atomic, Molecular and Optical Physics

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

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Journal of Chemical Physics

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

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Journal of Chemical Physics

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

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Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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

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Journal of Chemical Theory and Computation

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

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Molecular Physics

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

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Journal of Physical Chemistry A

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

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Journal of Chemical Physics

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

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Journal of Physical Chemistry A

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The fourth age of quantum chemistry: Molecules in motion

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Physical Chemistry Chemical Physics

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

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Journal of Chemical Physics

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On the emergence of molecular structure

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Physical Review A - Atomic, Molecular, and Optical Physics

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

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Journal of Chemical Physics

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

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Journal of Chemical Physics

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

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Journal of Chemical Physics

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

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Journal of Quantitative Spectroscopy and Radiative Transfer

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

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Journal of Physical Chemistry A

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Infrared signatures of the NCCO radical

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Physical Chemistry Chemical Physics

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

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Journal of Chemical Physics

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

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Journal of Chemical Physics

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Anchoring the absolute proton affinity scale

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Journal of Chemical Theory and Computation

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Capture of hydroxymethylene and its fast disappearance through tunnelling

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Nature

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

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Annual Reports in Computational Chemistry

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book

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

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Annual Reports in Computational Chemistry

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other

Conformers and photochemistry of propyl nitrites: A matrix isolation study

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Journal of Physical Chemistry A

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

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Journal of Chemical Physics

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Deconvolution of ultrafast kinetic data with inverse filtering

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Radiation Physics and Chemistry

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