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Attila G. Császár
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The HITRAN2016 molecular spectroscopic database
IE Gordon, LS Rothman, C Hill, RV Kochanov, Y Tan, PF Bernath, M Birk, ...
Journal of Quantitative Spectroscopy and Radiative Transfer 203, 3-69, 2017
4011*2017
HEAT: High accuracy extrapolated ab initio thermochemistry
A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ...
The Journal of chemical physics 121 (23), 11599-11613, 2004
8502004
In pursuit of the ab initio limit for conformational energy prototypes
AG Császár, WD Allen, HF Schaefer III
The Journal of chemical physics 108 (23), 9751-9764, 1998
7701998
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
YJ Bomble, J Vázquez, M Kállay, C Michauk, PG Szalay, AG Császár, ...
The Journal of chemical physics 125 (6), 2006
3882006
Conformers of gaseous glycine
AG Csaszar
Journal of the American Chemical society 114 (24), 9568-9575, 1992
3841992
High-accuracy ab initio rotation-vibration transitions for water
OL Polyansky, AG Császár, SV Shirin, NF Zobov, P Barletta, J Tennyson, ...
Science 299 (5606), 539-542, 2003
3712003
IUPAC critical evaluation of thermochemical properties of selected radicals. Part I
B Ruscic, JE Boggs, A Burcat, AG Császár, J Demaison, R Janoschek, ...
Journal of physical and chemical reference data 34 (2), 573-656, 2005
3462005
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
3132008
Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)
J Tennyson, PF Bernath, A Campargue, AG Császár, L Daumont, ...
Pure and Applied Chemistry 86 (12), 1931-1943, 2014
3112014
A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules
WD Allen, Y Yamaguchi, AG Császár, DA Clabo Jr, RB Remington, ...
Chemical physics 145 (3), 427-466, 1990
3061990
IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O
J Tennyson, PF Bernath, LR Brown, A Campargue, AG Császár, ...
Journal of Quantitative Spectroscopy and Radiative Transfer 117, 29-58, 2013
2832013
MARVEL: measured active rotational–vibrational energy levels
T Furtenbacher, AG Császár, J Tennyson
Journal of Molecular Spectroscopy 245 (2), 115-125, 2007
2652007
IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O
J Tennyson, PF Bernath, LR Brown, A Campargue, MR Carleer, ...
Journal of Quantitative Spectroscopy and Radiative Transfer 110 (9-10), 573-596, 2009
2462009
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
2362012
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
2362009
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
JM Gonzales, C Pak, RS Cox, WD Allen, HF Schaefer Iii, AG Császár, ...
Chemistry–A European Journal 9 (10), 2173-2192, 2003
2362003
Conformers of gaseous α-alanine
AG Csaszar
The Journal of Physical Chemistry 100 (9), 3541-3551, 1996
2251996
On equilibrium structures of the water molecule
AG Császár, G Czakó, T Furtenbacher, J Tennyson, V Szalay, SV Shirin, ...
The Journal of chemical physics 122 (21), 2005
2232005
On the ab initio determination of higher‐order force constants at nonstationary reference geometries
WD Allen, AG Császár
The Journal of chemical physics 98 (4), 2983-3015, 1993
1941993
On the structures of free glycine and α-alanine
AG Császár
Journal of molecular structure 346, 141-152, 1995
1711995
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Articles 1–20