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2024

• Hyperfine rovibrational states of H3+ in a weak external magnetic field
  G. Avila, A. Sunaga, S. Komorovsky, and E. Mátyus (2024). arXiv
• Foreword to the Festschrift in honour of Professor Attila G. Császár: molecules (always) in motion
  E. Mátyus and G. Czakó, Mol. Phys. 122, e2360850 (2024).
• Variational vibrational states of methanol (12D)
  A. Sunaga, G. Avila, and E. Mátyus, J. Chem. Theory Comput. 20, 8100-8117 (2024). arXiv
• Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians
  B. Rácsai, D. Ferenc, Á. Margócsy, and E. Mátyus, J. Chem. Phys. 160, 211102 (2024). arXiv
• One-particle operator representation over two-particle basis sets for relativistic QED computations
  P. Hollósy, P. Jeszenszki, and E. Mátyus, J. Chem. Theory Comput. 20, 5122-5132 (2024). arXiv
• Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and molecules
  Á. Nonn, Á. Margócsy, and E. Mátyus, J. Chem. Theory Comput. 20, 4385-4395 (2024). arXiv
• QED corrections to the correlated relativistic energy: one-photon processes
  Á. Margócsy and E. Mátyus, J. Chem. Phys. 160, 204103 (2024). arXiv
• Methane dimer rovibrational states and Raman transition moments
  A. Martín Santa Daría, G. Avila, and E. Mátyus, Phys. Chem. Chem. Phys. 26, 10254 (2024). arXiv
2023
• Pre-Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems
  D. Ferenc and E. Mátyus, Phys. Rev. A 107, 052803 (2023). arXiv
• Vibrational infrared and Raman spectrum of HCOOH from variational computations
  G. Avila, A. Martín Santa Daría, and E. Mátyus, Phys. Chem. Chem. Phys. 25, 15183 (2023). arXiv
• The Bethe-Salpeter QED wave equation for bound-state computations of atoms and molecules
  E. Mátyus, D. Ferenc, P. Jeszenszki, and Á. Margócsy, ACS Phys. Chem. Au 3, 222 (2023). arXiv
• Relativistic two-electron atomic and molecular energies using LS coupling and double groups: role of the triplet contributions to singlet states
  P. Jeszenszki and E. Mátyus, J. Chem. Phys. 158, 054104 (2023). arXiv
• Pre-Born-Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen
  E. Saly, D. Ferenc, and E. Mátyus, Mol. Phys. (Wim Ubachs Special Issue) e2163714 (2023). arXiv
• Evaluation of the Bethe logarithm: from atom to chemical reaction
  D. Ferenc and E. Mátyus, J. Phys. Chem. A 127, 627 (2023). arXiv
• Lower bounds on par with upper bounds for few-electron atomic energies
  M. Ronto, P. Jeszenszki, E. Mátyus, and E. Pollak, Phys. Rev. A 107, 012204 (2023). arXiv
Exact quantum dynamics developments for floppy molecular systems and complexes
E. Mátyus, A. Martín Santa Daría, and G. Avila, Chem. Comm. 59 366 (2023). arXiv

2022

• Variational versus perturbative relativistic energies for small and light atomic and molecular systems
  D. Ferenc, P. Jeszenszki, and E. Mátyus, J. Chem. Phys. 157, 094113 (2022). arXiv
• High-dimensional neural network potentials for accurate vibrational frequencies: The formic acid dimer benchmark
  D. S. Rasheeda, A. Martín Santa Daría, B. Schröder, E. Mátyus, and J. Behler, Phys. Chem. Chem. Phys. 24, 29381 (2022). arXiv
• CH4.F- PES revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
  D. Papp, V. Tajti, G. Avila, and E. Mátyus, G. Czakó, Mol. Phys. (P. G. Szalay Special Issue), e2113565 (2022). arXiv
• Benchmark potential energy curve for collinear H3
  D. Ferenc and E. Mátyus, Chem. Phys. Lett. (K. Kuchitsu Special Issue) 801, 139734 (2022). arXiv
• Variational vibrational states of HCOOH
  A. Martín Santa Daría, G. Avila, and E. Mátyus, J. Mol. Spectrosc. (J. K. G. Watson Special Issue) 385, 111617 (2022). arXiv
• Vibronic mass computation for the EF-GK-HH 1Σ+g manifold of molecular hydrogen
  E. Mátyus and D. Ferenc, Mol. Phys. (L. Wolniewicz Special Issue) e2074905 (2022). arXiv
• On the Breit interaction in an explicitly correlated variational Dirac-Coulomb framework
  D. Ferenc, P. Jeszenszki, and E. Mátyus, J. Chem. Phys. 156, 084110 (2022). arXiv
• Variational Dirac-Coulomb explicitly correlated computations for atoms and molecules
  P. Jeszenszki, D. Ferenc, and E. Mátyus, J. Chem. Phys. 156, 084111 (2022). arXiv
• On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians
  P. Jeszenszki, R. T. Ireland, D. Ferenc, and E. Mátyus, Int. J. Quant. Chem. (I. Mayer Special Issue) (2022). arXiv
• Lower bounds for nonrelativistic atomic energies
  R. T. Ireland, P. Jeszenszki, E. Mátyus, R. Martinazzo, M. Ronto, and E. Pollak, ACS Physical Chemistry Au 2, 23 (2022). OA

2021

• All-order explicitly correlated relativistic computations for atoms and molecules
  P. Jeszenszki, D. Ferenc, and E. Mátyus, J. Chem. Phys. 154, 224110 (2021). arXiv
• Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
  A. Martín Santa Daría, G. Avila, and E. Mátyus, J. Chem. Phys. 154, 224302 (2021). arXiv
• Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates
  A. Martin Santa Daria, G. Avila, and E. Mátyus, Phys. Chem. Chem. Phys. 23, 6526 (2021). arXiv
• Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure
  P. Cassam-Chennai and E. Mátyus, Theor. Chem. Acc. 140, 159 (2021). arXiv
• Orientational decoherence within molecules and emergence of the molecular shape
  E. Mátyus and P. Cassam-Chennai, J. Chem. Phys. 154, 024114 (2021). arXiv

2020

• Non-adiabatic, relativistic, and leading-order QED corrections for rovibrational intervals of 4He2+ (X 2Σu+)
  D. Ferenc, V. I. Korobov, and E. Mátyus, Phys. Rev. Lett 125, 213001 (2020). arXiv
• Exact quantum dynamics background of dispersion interactions: case study for CH4⋅Ar in full (12) dimensions
  G. Avila, D. Papp, G. Czakó, and E. Mátyus, Phys. Chem. Chem. Phys. 22, 2792 (2020). [selected as 2020 HOT PCCP article] arXiv

2019

• Full-dimensional (12D) variational vibrational states of CH4⋅F−: interplay of anharmonicity and tunneling
  G. Avila and E. Mátyus, J. Chem. Phys. 151, 154301 (2019).
• H₃⁺ as a five-body problem described with explicitly correlated Gaussian basis sets
  A. Muolo, E. Mátyus, and M. Reiher, J. Chem. Phys. 151, 154110 (2019).
• Non-adiabatic mass correction for excited states of molecular hydrogen: improvement for the outer-well HH 1Σ+g term values
  D. Ferenc and E. Mátyus, J. Chem. Phys. 151, 094101 (2019).
• Precise computation of rovibronic resonances of molecular hydrogen: EF 1Σ+g inner-well rotational states
  D. Ferenc and E. Mátyus, Phys. Rev. A 100, 020501(R) (2019).
• Effective non-adiabatic Hamiltonians for the quantum nuclear motion over coupled electronic states
  E. Mátyus and S. Teufel, J. Chem. Phys. 151, 014113 (2019).
• Toward breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions
  G. Avila and E. Mátyus, J. Chem. Phys. 150, 174107 (2019).
• Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
  M. P. Metz, K. Szalewicz, J. Sarka, R. Tóbiás, A. G. Császár, and E. Mátyus, Phys. Chem. Chem. Phys. 21, 13504 (2019). [selected as 2019 HOT PCCP article]
• Bound and unbound rovibrational states of the methane-argon dimer
  D. Ferenc and E. Mátyus, Mol. Phys. 117, 1694(2018). [MOLIM Special Issue]
• Pre-Born-Oppenheimer Molecular Structure Theory
  E. Mátyus, Mol. Phys. 117, 590 (2019). [New View Article]

2018

• Non-adiabatic Mass-correction Functions and Rovibrational States of 4He₂+ (X 2Σu+)
  E. Mátyus, J. Chem. Phys. 149, 194112 (2018).
• Non-adiabatic Mass Correction to the Rovibrational States of Molecules. Numerical Application for the H₂+ Molecular Ion
  E. Mátyus, J. Chem. Phys. 149, 194111 (2018).
• Explicitly Correlated Gaussian Functions with Shifted-center and Projection Techniques in Pre-Born–Oppenheimer Calculations
  A. Muolo, E. Mátyus, and M. Reiher, J. Chem. Phys. 149, 184105 (2018).
• Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling
  B. Szekeres, L. Bartók-Pártay, and E. Mátyus , J. Chem. Theo. Comp. 14, 4353 (2018).
• Generalized Constraints for the Rigorous Elimination of the Global Translation in Explicitly Correlated Gaussian Functions
  A. Muolo, E. Mátyus, and M. Reiher, J. Chem. Phys. 148, 084112 (2018). Erratum

2017

• Complex rovibrational dynamics of the Ar·NO+ complex
  D. Papp, J. Sarka, T. Szidarovszky, A. G. Császár, E. Mátyus, M. Hochlaf, and T. Stoecklin, Phys. Chem. Chem. Phys. 19, 8152 (2017).
• Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer
  J. Sarka, A. G. Császár, and E. Mátyus Phys. Chem. Chem. Phys. 2, 15335 (2017).

2016

• Rovibrational Transitions of the Methane-water Dimer from Intermolecular Quantum Dynamical Computations
  J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales, and E. Mátyus, Phys. Chem. Chem. Phys. 18, 22816 (2016).
• Calculating Splittings between Energy Levels of Different Symmetry using Path-integral Methods
  E. Mátyus and S. C. Althorpe, J. Chem. Phys. 144, 114109 (2016).
• Quantum Tunneling Splittings from Path-integral Molecular Dynamics
  E. Mátyus, D. J. Wales, and S. C. Althorpe, J. Chem. Phys. 144, 114108 (2016).

2015

• Relativistic Kinetic-balance Condition for Explicitly Correlated Basis Functions
  B. Simmen, E. Mátyus, and M. Reiher, J. Phys. B 48, 245004 (2015).
  LabTalk: Variational relativistic many-electron theory

2014

• Electric Transition Dipole Moment in Pre-Born-Oppenheimer Molecular Structure Theory
  B. Simmen, E. Mátyus, and M. Reiher, J. Chem. Phys. 141, 154105 (2014).
• Modelling Non-Adiabatic Effects in H3+: Solution of the Rovibrational Schrödinger Equation with Motion-Dependent Masses and Mass Surfaces
  E. Mátyus, T. Szidarovszky, and A. G. Császár, J. Chem. Phys. 141, 154111 (2014).
• Numerically Constructed Internal-Coordinate Hamiltonian with Eckart Embedding and its Application for the Inversion Tunneling of Ammonia
  C. Fábri, E. Mátyus, and A. G. Császár, Spectrochim. Acta A 119, 84 (2014).

2013

• On the Calculation of Resonances in Pre-Born-Oppenheimer Molecular Structure Theory
  E. Mátyus, J. Phys. Chem. A 117, 7195 (2013). [Joel M. Bowman Festschrift]
• Elimination of the Translational Kinetic Energy Contamination in Pre-Born-Oppenheimer Calculations
  B. Simmen, E. Mátyus, and M. Reiher, Mol. Phys. 111, 2086 (2013). [Martin Quack Festschrift]
• Analysis of the Rotational-Vibrational States of the Molecular ion H3+
  T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G Császár, J. Chem. Theory Comp. 9, 5471 (2013).

2012

• Molecular Structure Calculations: a Unified Quantum Mechanical Description of Electrons and Nuclei using Explicitly Correlated Gaussian Functions and the Global Vector Representation
  E. Mátyus and M. Reiher, J. Chem. Phys. 137, 024104 (2012).
• Temperature-Dependent, Effective Structures of the 14NH3 and 14ND3 Molecules
  I. Szabó, C. Fábri, G. Czakó, E. Mátyus, and A. G. Császár, J. Phys. Chem A 116, 4356 (2012).
• The Fourth Age of Quantum Chemistry: Molecules in Motion
  A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó, Phys. Chem. Chem. Phys 14, 1085 (2012).

2011

• Extracting Elements of Molecular Structure from the All-Particle Wave Function
  E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher, J. Chem. Phys. 135, 204302 (2011).
• On the Emergence of Molecular Structure
  E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher, Phys. Rev. A 83, 052512 (2011).
• Rotating Full- and Reduced-Dimensional Quantum Chemical Models of Molecules
  C. Fábri, E. Mátyus, and A. G. Császár, J. Chem. Phys. 134, 074105 (2011).
• Variational Quantum Mechanical and Active Database Approaches to the Rotational-Vibrational Spectroscopy of Ketene, H(2)CCO
  C. Fábri, E. Mátyus, T. Furtenbacher, L. Nemes, B. Mihály, T. Zoltáni, and A. G. Császár, J. Chem. Phys. 135, 094307 (2011).

2010

• Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules
  E. Mátyus, C. Fábri, T. Szidarovszky, G. Czakó, W. D. Allen, and A. G. Császár, J. Chem. Phys. 133, 034113 (2010).
• First-Principles Prediction and Partial Characterization of the Vibrational States of Water up to Dissociation
  A. G. Császár, E. Mátyus, T. Szidarovszky, L. Lodi, N. F. Zobov, S. V. Shirin, O. L. Polyansky, and J. Tennyson, J. Quant. Spectr. & Rad. Transf. 111, 1043 (2010).

2009

• Toward Black-Box-Type Full- and Reduced-Dimensional Variational (Ro)vibrational Computations
  E. Mátyus, G. Czakó, and A. G. Császár, J. Chem. Phys. 130, 134112 (2009).
• On the Variational Computation of a Large Number of Vibrational Energy Levels and Wave Functions for Medium-Sized Molecules
  E. Mátyus, J. Simunek, and A. G. Császár, J. Chem. Phys. 131, 074106 (2009).
• Bridging Theory with Experiment: a Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule
  G. Czakó, E. Mátyus, and A. G. Császár, J. Phys. Chem. A 113, 10000 (2009).
• Infrared Signatures of the NCCO Radical
  P. R. Schreiner, H. P. Reisenauer, E. Mátyus, A. G. Császár, A. Siddiqi, A. C. Simmonett, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 10385 (2009).

2008

• Capture of Hydroxymethylene and its Fast Disappearance through Tunnelling
  P. R. Schreiner, H. P. Reisenauer, F. C. Pickard, A. C. Simmonett, W. D. Allen, E. Mátyus, and A. G. Császár, Nature 453, 906 (2008).
• Anchoring the Absolute Proton Affinity Scale
  G. Czakó, E. Mátyus, A. C. Simmonett, A. G. Császár, H. F. Schaefer III, and W. D. Allen, J. Chem. Theo. Comp. 4, 1220 (2008).

2007

• Vibrational Energy Levels with Arbitrary Potentials using the Eckart-Watson Hamiltonians and the Discrete Variable Representation
  E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, J. Chem. Phys. 127, 084102 (2007).
• An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules
  A. G. Császár, G. Czakó, T. Furtenbacher, and E. Mátyus, Ann. Rep. Comp. Chem. 3, 155 (2007).
• Conformers and Photochemistry of Propyl Nitrites: A Matrix Isolation Study
  E. Mátyus, G. Magyarfalvi, and G. Tarczay, J. Phys. Chem. A 111, 450 (2007).

2005

• Deconvolution of Ultrafast Kinetic Data with Inverse Filtering
  Á. Bányász, E. Mátyus, and E. Keszei, Radiat. Phys. Chem. 72, 235 (2005).