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
898 2004 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
483 2008 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
406 2006 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
143 2006 CFour JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ...
Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical …, 2010
103 * 2010 Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory J Vázquez, JF Stanton
Molecular Physics 105 (1), 101-109, 2007
93 2007 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
81 2009 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
74 2007 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
64 2004 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
62 2011 Triplet instability in doublet systems PG Szalay, J Vázquez, C Simmons, JF Stanton
The Journal of chemical physics 121 (16), 7624-7631, 2004
55 2004 High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3 H2 Carbenes J Vázquez, ME Harding, J Gauss, JF Stanton
The Journal of Physical Chemistry A 113 (45), 12447-12453, 2009
54 2009 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
52 2009 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
36 2006 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
31 2013 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
24 2011 Semiexperimental equilibrium structures: Computational aspects J Vazquez, JF Stanton
ChemInform 42 (37), no-no, 2011
22 2011 The hyperfine structure in the rotational spectra of D2 17 O and HD17 O: 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
20 2015 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
20 2001 High-resolution OPO spectroscopy of Si2C3 at 5 μm: Observation of hot band transitions associated with ν3 S Thorwirth, J Krieg, V Lutter, I Keppeler, S Schlemmer, ME Harding, ...
Journal of Molecular Spectroscopy 270 (1), 75-78, 2011
19 2011 