| Capture of hydroxymethylene and its fast disappearance through tunnelling PR Schreiner, HP Reisenauer, FC Pickard Iv, AC Simmonett, WD Allen, ... Nature 453 (7197), 906-909, 2008 | 317 | 2008 |
| Toward black-box-type full-and reduced-dimensional variational (ro) vibrational computations E Mátyus, G Czakó, AG Császár The Journal of chemical physics 130 (13), 2009 | 244 | 2009 |
| The fourth age of quantum chemistry: molecules in motion AG Csaszar, C Fabri, T Szidarovszky, E Matyus, T Furtenbacher, G Czako Physical Chemistry Chemical Physics 14 (3), 1085-1106, 2012 | 241 | 2012 |
| Rotating full-and reduced-dimensional quantum chemical models of molecules C Fábri, E Mátyus, AG Császár The Journal of chemical physics 134 (7), 2011 | 138 | 2011 |
| Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation E Matyus, G Czako, BT Sutcliffe, AG Csaszar The Journal of chemical physics 127 (8), 2007 | 110 | 2007 |
| Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector … E Mátyus, M Reiher The Journal of Chemical Physics 137 (2), 2012 | 90 | 2012 |
| First-principles prediction and partial characterization of the vibrational states of water up to dissociation AG Császár, E Mátyus, T Szidarovszky, L Lodi, NF Zobov, SV Shirin, ... Journal of Quantitative Spectroscopy and Radiative Transfer 111 (9), 1043-1064, 2010 | 89 | 2010 |
| An active database approach to complete rotational–vibrational spectra of small molecules AG Császár, G Czakó, T Furtenbacher, E Mátyus Annual Reports in Computational Chemistry 3, 155-176, 2007 | 88 | 2007 |
| On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules E Mátyus, J Šimunek, AG Császár The Journal of chemical physics 131 (7), 2009 | 85 | 2009 |
| Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules E Mátyus, C Fábri, T Szidarovszky, G Czakó, WD Allen, AG Császár The Journal of chemical physics 133 (3), 2010 | 81 | 2010 |
| Analysis of the Rotational–Vibrational States of the Molecular Ion H3+ T Furtenbacher, T Szidarovszky, E Mátyus, C Fábri, AG Császár Journal of Chemical Theory and Computation 9 (12), 5471-5478, 2013 | 72 | 2013 |
| Bridging theory with experiment: A benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule G Czakó, E Mátyus, AG Császár The Journal of Physical Chemistry A 113 (43), 11665-11678, 2009 | 72 | 2009 |
| Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO C Fábri, E Mátyus, T Furtenbacher, L Nemes, B Mihály, T Zoltáni, ... The Journal of chemical physics 135 (9), 2011 | 70 | 2011 |
| Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia C Fábri, E Mátyus, AG Császár Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 119, 84-89, 2014 | 66 | 2014 |
| On the emergence of molecular structure E Mátyus, J Hutter, U Müller-Herold, M Reiher Physical Review A—Atomic, Molecular, and Optical Physics 83 (5), 052512, 2011 | 61 | 2011 |
| Pre-Born–Oppenheimer molecular structure theory E Mátyus Molecular Physics 117 (5), 590-609, 2019 | 57 | 2019 |
| Extracting elements of molecular structure from the all-particle wave function E Mátyus, J Hutter, U Müller-Herold, M Reiher The Journal of chemical physics 135 (20), 2011 | 57 | 2011 |
| Anchoring the absolute proton affinity scale G Czakó, E Mátyus, AC Simmonett, AG Császár, HF Schaefer III, ... American Chemical Society, 2008 | 54 | 2008 |
| Quantum tunneling splittings from path-integral molecular dynamics E Mátyus, DJ Wales, SC Althorpe The Journal of chemical physics 144 (11), 2016 | 45 | 2016 |
| Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states MP Metz, K Szalewicz, J Sarka, R Tóbiás, AG Császár, E Mátyus Physical Chemistry Chemical Physics 21 (25), 13504-13525, 2019 | 41 | 2019 |
