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Juana Vázquez Quesada
Juana Vázquez Quesada
Verified email at kit.edu
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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
8612004
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
ME Harding, J Vázquez, B Ruscic, AK Wilson, J Gauss, JF Stanton
The Journal of chemical physics 128 (11), 114111, 2008
4652008
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), 064108, 2006
3942006
Simple (r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory
J VÁZquez, JF Stanton
Molecular Physics 104 (3), 377-388, 2006
1402006
CFour
JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ...
Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical …, 2010
106*2010
Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory
J Vázquez, JF Stanton
Molecular Physics 105 (1), 101-109, 2007
882007
A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of
C Puzzarini, G Cazzoli, ME Harding, J Vázquez, J Gauss
The Journal of chemical physics 131 (23), 234304, 2009
812009
Calculated stretching overtone levels and Darling–Dennison resonances in water: A triumph of simple theoretical approaches
DA Matthews, J Vázquez, JF Stanton
Molecular Physics 105 (19-22), 2659-2666, 2007
722007
Intermolecular charge transfer and hydrogen bonding in solid furan
M Montejo, A Navarro, GJ Kearley, J Vázquez, JJ López-González
Journal of the American Chemical Society 126 (46), 15087-15095, 2004
612004
Towards highly accurate ab initio thermochemistry of larger systems: Benzene
ME Harding, J Vázquez, J Gauss, JF Stanton, M Kállay
The Journal of chemical physics 135 (4), 044513, 2011
582011
High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2 Carbenes
J Vázquez, ME Harding, J Gauss, JF Stanton
The Journal of Physical Chemistry A 113 (45), 12447-12453, 2009
522009
Dissociation energy of the HOOO radical
ME Varner, ME Harding, J Vázquez, J Gauss, JF Stanton
The Journal of Physical Chemistry A 113 (42), 11238-11241, 2009
522009
Triplet instability in doublet systems
PG Szalay, J Vázquez, C Simmons, JF Stanton
The Journal of chemical physics 121 (16), 7624-7631, 2004
522004
Infrared overtone spectroscopy and vibrational analysis of a Fermi resonance in nitric acid: Experiment and theory
IM Konen, EXJ Li, MI Lester, J Vázquez, JF Stanton
The Journal of chemical physics 125 (7), 074310, 2006
362006
High-Resolution Spectroscopy of C3 around 3 μm
J Krieg, V Lutter, CP Endres, IH Keppeler, P Jensen, ME Harding, ...
The Journal of Physical Chemistry A 117 (16), 3332-3339, 2013
302013
Vibrational energy levels via finite-basis calculations using a quasi-analytic form of the kinetic energy
J Vázquez, ME Harding, JF Stanton, J Gauss
Journal of Chemical Theory and Computation 7 (5), 1428-1442, 2011
232011
Semiexperimental equilibrium structures: Computational aspects
J Vazquez, JF Stanton
ChemInform 42 (37), no-no, 2011
212011
The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen
C Puzzarini, G Cazzoli, ME Harding, J Vázquez, J Gauss
The Journal of Chemical Physics 142 (12), 124308, 2015
202015
Experimental and ab initio equilibrium structure and harmonic force field of 1, 2, 5-oxadiazole
J Vázquez, J Demaison, JJ López-González, JE Boggs, HD Rudolph
Journal of Molecular Spectroscopy 207 (2), 224-237, 2001
202001
Theoretical Investigation of the Structure and Vibrational Spectrum of the Electronic Ground State X̃(1A‘) of HSiCl
J Vázquez, JF Stanton
The Journal of Physical Chemistry A 106 (17), 4429-4434, 2002
192002
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Articles 1–20