Papers

Manuscripts Submitted

RISSO, M.; MAZZINI, M.; KRÖGER, S.; Saenz Méndez, P. (Saenz, P. en anteriores a 2007); G. SEOANE; GAMENARA, D.
Microwave assisted solvent-free lipase catalyzed transesterification of beta-ketoesters. Green Chemistry Letters and Reviews, 2013

Papers Published

108 Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical
ME Segovia, K Irving, ON Ventura
Theoretical Chemistry Accounts 132 (1), 1-18
    2013
107 COMPARE analysis of the toxicity of an iminoquinone derivative of the imidazo[5,4-f]benzimidazoles with NAD(P)H:quinone
Oxidoreductase 1 (NQO1) activity and computational docking of quinones as NQO1 substrates

FAGAN, VINCENT; BONHAM, SARAH; CARTY, M. P.; Saenz Méndez, P. (Saenz, P. en anteriores a 2007); ERIKSSON, L. A.;ALDABBAGH, F.
Bioorganic & Medicinal Chemistry 20, 3223-3232
    2012
106 Cloning and Functional Studies of a Splice Variant of CYP26B1 Expressed in Vascular Cells
ELMABSOUT, A. A.; KUMAWAT, A.; Saenz Méndez, P. (Saenz, P. en anteriores a 2007); KRIVOSPITSKAYA, O.; SÄVENSTRAND, H.;
OLOFSSON, P. S.; ERIKSSON, L. A.; STRID, Å.; VALEN, G.; TÖRMA, H.; SIRSJÖ, A.
PLoS ONE, 7(5), 1-8
    2012
105 Homology Models of Human all-trans-Retinoic Acid Metabolizing Enzymes CYP26B1 and CYP26B1 Spliced-Variant
Saenz Méndez, P. (Saenz, P. en anteriores a 2007); ELMABSOUT, A. A.; SÄVENSTRAND, H.; AWADALLA, M. K. A.; STRID, Å.; SIRSJÖ, A.; ERIKSSON, L. A.
Journal of Chemical Information and Modeling, 52(10), 2631–2637
    2012
104 Experimental and theoretical study of the movement of the WPD flexible loop of human protein tyrosine phosphatase PTP1B in complex with halide ions
A KATZ, P SAENZ-MÉNDEZ, A COUSIDO-SIAH, AD PODJARNY, ON VENTURA
Biophysical Reviews and Letters 7(03n04), 197-217
    2012
103 C-C bond forming lyases in organic synthesis
BROVETTO, M.; GAMENARA, D.; Saenz Méndez, P. (Saenz, P. en anteriores a 2007); G. SEOANE
Chemical reviews 111, 4346-4403
    2011
102 Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model
DOS SANTOS, D. J. V. A.; Saenz Méndez, P. (Saenz, P. en anteriores a 2007); ERIKSSON, L. A.; GUEDES, R. C.
Physical Chemistry Chemical Physics 13, 10174-10182
    2011
101 Organocatalyzed Decarboxylation of Naturally Occurring Cinnamic acids: Potential Role in Flavoring Chemicals Production
ALDABALDE, V.; RISSO, M.; DERRUDI, M. L.; GEYMONAT, F.; G. SEOANE; GAMENARA, D.; Saenz Méndez, P. (Saenz, P. en
anteriores a 2007)
Open Journal of Physical Chemistry (On-line) 1-3, 85-93
    2011
100 Calculations of the infrared and Raman spectra of simple thiols and thiol–water complexes
M Kieninger, ON Ventura
International Journal of Quantum Chemistry 111 (7‐8), 1843-1857
2   2011
99 Computational study on the partial dechlorination of the pesticide chloropicrin by sulfur species
ON Ventura, P Saenz-Méndez, F Bottinelli
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …
1   2011
98 Mechanism of the Organocatalyzed Decarboxylative Knoevenagel− Doebner Reaction. A Theoretical Study
E Bermúdez, ON Ventura, P Saenz Méndez
The Journal of Physical Chemistry A 114 (50), 13086-13092
5   2010
97 Electronic and structural distortions in graphene induced by carbon vacancies and boron doping
R Faccio, L Fernández-Werner, H Pardo, C Goyenola, ON Ventura, ÁW Mombrú
arXiv preprint arXiv:1006.0589
22   2010
96 On the structure, infrared and Raman spectra of the 2: 1 cysteine–Zn complex
M Kieninger, ON Ventura
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …
2   2010
95 Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration
ON Ventura, JS Gancheff, C Kremer
Journal of Chemical Education 86 (12), 1403
2   2009
94 Theoretical study of the structure of neutral, radical and anionic monoperoxo carbonic acid
P Saenz Méndez, LA Eriksson, ON Ventura
Journal of Molecular Structure: THEOCHEM 913 (1), 131-138
1   2009
93 On the experimental structure of monoperoxocarbonic acid and the enthalpy of formation of carbonic acid, peroxyformic acid and monoperoxocarbonic acid in gas phase
M Kieninger, P Saenz Méndez, ON Ventura
Chemical Physics Letters 480 (1), 52-56
1   2009
92 Regioselective epoxide ring-opening using boron trifluoride diethyl etherate: DFT study of an alternative mechanism to explain the formation of< i> syn</i>-fluorohydrins
P Saenz Méndez, RE Cachau, G Seoane, ON Ventura
Journal of Molecular Structure: THEOCHEM 904 (1), 21-27
2   2009
91 Conformational analysis of< i> trans</i>-[ReO< sub> 2</sub>(pn)< sub> 2</sub>]< sup>+</sup> in aqueous solution by NMR and DFT calculations
JS Gancheff, C Kremer, G Seoane, ON Ventura, S Domínguez
Journal of Molecular Structure 892 (1), 146-150
2   2008
90 Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase
MP Blakeley, F Ruiz, R Cachau, I Hazemann, F Meilleur, A Mitschler, S Ginell …
Proceedings of the National Academy of Sciences 105 (6), 1844-1848
45   2008
89 Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction
Saenz Méndez, P. (Saenz, P. en anteriores a 2007); GUEDES, R. C.; DOS SANTOS, D. J. V. A.; ERIKSSON, L. A.
Chemical Physics Letters 450, 127-131
    2007
88 Theoretical study of sequence selectivity and preferred binding mode of psoralen with DNA.
Saenz Méndez, P. (Saenz, P. en anteriores a 2007); GUEDES, R. C.; DOS SANTOS, D. J. V. A.; ERIKSSON, L. A.
Research Letters in Physical Chemistry 1, 1-5
    2007
87 In-silico nanobio-design. A new frontier in computational biology
RE Cachau, FD Gonzalez-Nilo, ON Ventura, MJ Fritts
Current Topics in Medicinal Chemistry 7 (15), 1537-1540
6   2007
86 Tautomeric forms of 2-thiobarbituric acid as studied in the solid, in polar solutions, and on gold nanoparticles
E Méndez, MF Cerdá, JS Gancheff, J Torres, C Kremer, J Castiglioni, M …
The Journal of Physical Chemistry C 111 (8), 3369-3383
23   2007
85 Aldose reductase studied by comparative analysis of neutron scattering, X-ray ultra-high resolution and QM electron density maps and molecular dynamics
RE Cachau, AD Podjarny, F Ruiz, ON Ventura, SK Burt
BIOPHYSICAL JOURNAL, 213A-213A
    2007
84 Structural characterization of peptides from phage-display libraries
RE Cachau, LRH Krumpe, T Mori, ON Ventura, SK Burt
Biophysical Journal (S) 388, 388A
    2007
83 Fast pattern recognition of protein three dimensional features using a bit-pattern approach as a prescreen.
P Yen, ON Ventura, SK Burt, RE Cachau
Biophysical Journal (S) 567, 567A
1   2007
82 Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2, 3, 5, 6‐tetrafluoroanisole
M Kieninger, RE Cachau, H Oberhammer, ON Ventura
International Journal of Quantum Chemistry 107 (2), 403-417
1   2007
81 Use of bibliometric information to assist research policy making. A comparison of publication and citation profiles of Full and Associate Professors at a School of Chemistry in Uruguay
ON Ventura, AW Mombrú
Scientometrics 69 (2), 287-313
19   2006
80 A new perspective in the lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride
P Saenz, RE Cachau, G Seoane, M Kieninger, ON Ventura
The Journal of Physical Chemistry A 110 (41), 11734-11751
3   2006
79 ReO2+ chelates with aliphatic diamines. Structural and proton transfer properties
JS Gancheff, C Kremer, ON Ventura, S Domínguez, C Bazzicalupi, A Bianchi, L …
New J. Chem. 30 (11), 1650-1654
5   2006
78 Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions
ON Ventura, M Segovia
Chemical physics letters 403 (4), 378-384
7   2005
77 Molecular structure and internal rotation in 2, 3, 5, 6-tetrafluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations
AV Belyakov, M Kieninger, RE Cachau, ON Ventura, H Oberhammer
The Journal of Physical Chemistry A 109 (2), 394-399
11   2005
76 A semiempirical study of the reaction of the hemimercaptal of methylglyoxal and glutathione at the active center of glyoxalase I
ON Ventura, ML Cubas
International journal of quantum chemistry 44 (5), 699-722
2   2004
75 Dichloro (cyclohexilidene-1-methylene)(phenyl) Te (IV). Looking for the theoretical treatment
M Vega-Teijido, J Zukerman-Schpector, ON Ventura, RL Camillo, I Caracelli …
Zeitschrift für Kristallographie/International journal for structural …
3   2004
74 Ab initio and density functional study of thionitroso XNS and thiazyl isomers XSN, X= H, F, Cl, Br, OH, SH, NH2, CH3, CF3, and SiF3
PA Denis, ON Ventura, HT Mai, MT Nguyen
The Journal of Physical Chemistry A 108 (23), 5073-5080
13   2004
73 A comparative density functional study of the torsional potential of 4-fluoro (trifluoromethoxy) benzene and related species
M Kieninger, ON Ventura, GHF Diercksen
Chemical physics letters 389 (4), 405-412
6   2004
72 CCSDT study of the fluoroperoxyl radical, FOO
PA Denis, ON Ventura
Chemical physics letters 385 (3), 292-297
13   2004
71 ERRATUM: CCSDT STUDY OF THE FLUOROPEROXYL RADICAL, FOO (CHEMICAL PHYSICS LETTERS (2004) 385 (292-297) DOI: 10.1016/J. CPLETT. 2003.12. 081)
PA Denis, ON Ventura
Chemical Physics Letters 395
    2004
70 CCSDT study of the fluoroperoxyl radical, FOO (vol 385, pg 292, 2004)
PA Denis, ON Ventura
Chemical Physics Letters 395 (4-6), 385-386
 13  2004
69 The Quitel-2002
ON Ventura, MAC Nascimento, J Echave
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …
    2003
68 DYNGA: a general purpose QM-MM-MD program. I. Application to water
CL Parker, ON Ventura, SK Burt, RE Cachau
Molecular Physics 101 (17), 2659-2668
7   2003
67 A new addition to the structural bioinformatics toolbox: 3D models of short bioactive peptides from multiple sequences using feedback restrained molecular dynamics
RE Cachau, G Gonzalez-Sapienza, SK Burt, ON Ventura
CELLULAR AND MOLECULAR BIOLOGY-PARIS-WEGMANN- 49 (6), 973-984
4   2003
66 Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A discrepancy between theory and experiment (vol 365, pg 440, 2002)
PA Denis, M Kieninger, ON Ventura, RE Cachau, GHF Diercksen
CHEMICAL PHYSICS LETTERS 377 (3-4), 483-484
    2003
65 Density functional study of the decomposition pathways of nitroethane and 2-nitropropane
PA Denis, ON Ventura, HT Le, MT Nguyen
Phys. Chem. Chem. Phys. 5 (9), 1730-1738
30   2003
64 Density functional computational thermochemistry: Determination of the enthalpy of formation of methanethial-S, S-dioxide (sulfene)
ON Ventura, M Kieninger, PA Denis
The Journal of Physical Chemistry A 107 (4), 518-521
11   2003
63 Erratum to: ÔComplete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A discrepancy between theory and experimentÕ [Chem. Phys. Lett. 365 (2002) 440–449] q, qq
PA Denis, M Kieninger, ON Ventura, RE Cachau, GHF Diercksen
Chemical Physics Letters 377, 483-484
7   2003
62 Complete basis set and density functional determination of the enthalpy of formation of the controversial HO< sub> 3</sub> radical: a discrepancy between theory and experiment
PA Denis, M Kieninger, ON Ventura, RE Cachau, GHF Diercksen
Chemical physics letters 365 (5), 440-449
32   2002
61 Computational determination of the enthalpy of formation of alkylthial S-oxides and alkylthione S-oxides: a study of (Z)-propanethial-S-oxide, the lachrymatory factor of the onion (Allium cepa)
M Kieninger, ON Ventura
Phys. Chem. Chem. Phys. 4 (18), 4328-4333
3   2002
60 Low-Temperature Magnetic Properties of LuBaCuFeO< sub> 5+ δ</sub> and TmBaCuFeO< sub> 5+ δ</sub>
AW Mombru, AE Goeta, H Pardo, PN Lisboa-Filho, L Suescun, RA Mariezcurrena …
Journal of Solid State Chemistry 166 (1), 251-258
7   2002
59 Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH< sub> 2</sub> S O
ON Ventura, M Kieninger, PA Denis, RE Cachau
Chemical physics letters 355 (3), 207-213
16   2002
58 Density functional study of technetium and rhenium compounds
J Gancheff, C Kremer, E Kremer, ON Ventura
Journal of Molecular Structure: THEOCHEM 580 (1), 107-116
58   2002
57 Synthesis, characterization and solution chemistry of new Re (V) dioxo complexes
J Gancheff, C Melián, C Kremer, S Dominguez, A Mederos, ON Ventura, E Kremer
Journal of Coordination Chemistry 54 (3-4), 285-296
11   2001
56 Density functional computational thermochemistry: Isomerization of sulfine and its enthalpy of formation
ON Ventura, M Kieninger, PA Denis, RE Cachau
The Journal of Physical Chemistry A 105 (43), 9912-9916
16   2001
55 Density functional investigation of atmospheric sulfur chemistry II. The heat of formation of the XSO< sub> 2</sub> radicals X= H, CH< sub> 3</sub>
PA Denis, ON Ventura
Chemical physics letters 344 (1), 221-228
32   2001
54 Synthesis, structure and magnetic properties of Mn (II) and Cu (II) complexes with the dicyano-acetic acid methyl ester anion
C Kremer, C Melián, J Torres, MP Juanicó, C Lamas, H Pezaroglo, E Manta, H …
Inorganica Chimica Acta 314 (1), 83-90
17   2001
53 Hydroxamic chelates of boric acid, a density functional study
P Denis, ON Ventura
Journal of Molecular Structure: THEOCHEM 537 (1), 173-180
15   2001
52 Aguilar, MA, 213 Alkorta, I., 139 Aramburu, JA, 117 Arteca, GA, 181
Z BarandiaraÂn, DJ Barbiric, MT Barriuso, G Berthier, J Bertran, D Bosch, M …
Journal of Molecular Structure (Theochem) 537, 363
    2001
51 Density functional computational thermochemistry: determination of the enthalpy of formation of sulfine, CH< sub> 2</sub> S O, at room temperature
ON Ventura, M Kieninger, RE Cachau, S Suhai
Chemical Physics Letters 329 (1), 145-153
19   2000
50 Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules
PA Denis, ON Ventura
International Journal of Quantum Chemistry 80 (3), 439-453
45   2000
49 A theoretical study of excited state proton transfer in 3-hydroxychromone and related molecules
G Estiú, J Rama, A Pereira, RE Cachau, ON Ventura
Journal of Molecular Structure: THEOCHEM 487 (3), 221-230
10   1999
48 Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides
ON Ventura, RE Cachau, M Kieninger
Chemical physics letters 301 (3), 331-335
18   1999
47 Density functional theory is more accurate than coupled-cluster theory in the study of the thermochemistry of species containing the FO bond
ON Ventura, M Kieninger, RE Cachau
The Journal of Physical Chemistry A 103 (1), 147-151
30   1999
46 Kasner, ML, 87 Knak Jensen, SJ, 275
A Kumar, RE Cachau, B Champagne, L Chantranupong, RL Coldwell, IG Csizmadia …
Journal of Molecular Structure (Theochem) 487, 285
    1999
45 Moments of energy level distributions in vibrational spectra
J Karwowski, M Bancewicz, ON Ventura, GHF Diercksen
Journal of Physics A: Mathematical and General 26 (20), 5581
10   1999
44 Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals
M Kieninger, ON Ventura, S Suhai
International journal of quantum chemistry 70 (2), 253-267
27   1998
43 AccuModel vl. 1 for Windows 95
ON Ventura
Journal of Chemical Information and Computer Sciences 38 (4), 768-770
    1998
42 Glycine conformations: gradient-corrected DFT-studies
M Kieninger, S Suhai, ON Ventura
Journal of Molecular Structure: THEOCHEM 433 (1), 193-201
8   1998
41 A discrepancy between experimental and theoretical thermochemical characterization of some oxygen fluorides
M Kieninger, M Segovia, ON Ventura
Chemical physics letters 287 (5), 597-600
29   1998
40 Density functional and ab initio study of the free radical MgNC
M Kieninger, K Irving, F Rivas-Silva, A Palma, ON Ventura
Journal of Molecular Structure: THEOCHEM 422 (1), 133-141
11   1998
39 Computational chemistry as an analytical tool: thermochemical examples in atmospheric chemistry
ON Ventura, M Kieninger
Pure and applied chemistry 70, 2301-2308
5   1998
38 Structural and conformational analysis of Tc< sup> v</sup> and Re< sup> v</sup> dioxo complexes. X-ray crystal structure of [TcO< sub> 2</sub>(tn)< sub> 2</sub>]· H< sub> 2</sub> O
C Kremer, J Gancheff, E Kremer, AW Mombrú, O González, R Mariezcurrena, L …
Polyhedron 16 (19), 3311-3316
10   1997
37 Density Functional Theory: A Useful Tool for the Study of Free Radicals
ON Ventura, M Kieninger, K Irving
Advances in Quantum Chemistry 28, 293-309
15   1997
36 An analysis of dipole polarizabilities using density functional theory: N< sub> 2</sub>, H< sub> 2</sub>, F< sup>−</sup> and HF
ON Ventura, M Kieninger, I Cernusak
Journal of molecular structure 436, 489-501
7   1997
35 Density functional and G2 study of the strength of the OH bond in CF< sub> 3</sub> OH
M Segovia, ON Ventura
Chemical physics letters 277 (5), 490-496
15   1997
34 The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface
ON Ventura, M Kieninger, S Suhai, GHF Diercksen
Molecular Engineering 7 (3), 317-348
2   1997
33 Equilibrium structure of the carbon dioxide-water complex in the gas phase: an ab initio and density functional study
M Kieninger, ON Ventura
Journal of Molecular Structure: THEOCHEM 390 (1), 157-167
16   1997
32 Density of levels in vibrational spectra of molecules
J Karwowski, ON Ventura, M Bancewicz
International journal of quantum chemistry 63 (4), 835-842
    1997
31 Transition states for hydrogen radical reactions: LiFH as a stringent test case for density functional methods
ON Ventura
Molecular Physics 89 (6), 1851-1870
9   1996
30 Density functional study of isomerization of fluoro‐and chloroformaldehyde radical cations
ON Ventura, M Kieninger, EL Coitiño
Journal of computational chemistry 17 (11), 1309-1317
8   1996
29 The FO< sub> 2</sub> radical: a new success of density functional theory
ON Ventura, M Kieninger
Chemical physics letters 245 (4), 488-497
43   1995
28 Ab initio MP2, MCSCF and MR-SDCI study on the structure of O< sub> 4</sub> and comparison with the hypervalent CO< sub> 3</sub> and SO< sub> 3</sub> species
E Ferreira, P Gardiol, RM Sosa, ON Ventura
Journal of Molecular Structure: THEOCHEM 335 (1), 63-68
5   1995
27 On the structure of the< sup> 3</sup> B< sub> 1</sub> excited state of water
ON Ventura, Z Latajka, H Ratajczak, WJ Orville-Thomas
Journal of Molecular Structure: THEOCHEM 334 (2), 127-136
1   1995
26 High‐level ab initio prediction of the structure and infrared spectra of formaldehyde–water radical‐cation complexes
EL Coitiño, A Pereira, ON Ventura
The Journal of chemical physics 102, 2833
7   1995
25 Estiu, GL, 153
SR Blaszkowski, RC Bochicchio, AC Borin, LM Brescansin, R Bruns, LOS Bulhoes …
Journal of Molecular Structure (Theochem) 335, 287
    1995
24 Gas-Phase Structure and Acidity of Formohydroxamic Acid and Formamide: A Comparative ab Initio Study
ON Ventura, JB Rama, L Turi, JJ Dannenberg
The Journal of Physical Chemistry 99 (1), 131-136
56   1995
23 AB-INITIO STUDY OF THE STRUCTURE OF RADICAL CATIONS DERIVED FROM H-BONDED COMPLEXES-A COMPARISON BETWEEN [H2CO-CENTER-DOT-H2O](+ CENTER-DOT) AND [H2CO-CENTER-DOT-HF](+ CENTER-DOT)
A PEREIRA, EL COITINO, ON VENTURA
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 120 (1-2), 31-38
    1994
22 Ab initio study of the structure of radical cations derived from H-bonded complexes: A comparison between [H< sub> 2</sub> CO· H< sub> 2</sub> O]< sup>+·</sup> and [H< sub> 2</sub> CO· HF]< sup>+·</sup>
A Pereira, EL Coitiño, ON Ventura
Journal of Molecular Structure: THEOCHEM 314 (1), 31-38
    1994
21 An AM1 semiempirical study of the mechanism of sintering for ZnO in the presence of water and carbon dioxide
F Vila, ON Ventura, JA Varela, E Longo
Journal of Molecular Structure: THEOCHEM 305, 175-184
2   1994
20 The dimerization shift of the OH-stretching fundamentals of the water dimer
ON Ventura, K Irving, Z Latajka
Chemical physics letters 217 (4), 436-442
11   1994
19 Importance of water in aldol condensation reactions of acetaldehyde
EL Coitiño, J Tomasi, ON Ventura
Journal of the Chemical Society, Faraday Transactions 90 (12), 1745-1755
31   1994
18 Ab initio study of the structure and reactivity of H2CO. cntdot. H2O. bul.+ and related radical cations
EL Coitino, A Lledos, R Serra, J Bertran, ON Ventura
Journal of the American Chemical Society 115 (20), 9121-9126
17   1993
17 Multireference configuration interaction calculation of the potential energy curves for O H bond breaking in the ground and lowest excited states of the water monomer and dimer
RM Sosa, P Gardiol, ON Ventura
Journal of molecular structure 297, 337-345
14   1993
16 Acidity of hydroxamic acids: An ab initio and semiempirical study
ON Ventura, JB Rama, L Turi, JJ Dannenberg
Journal of the American Chemical Society 115 (13), 5754-5761
60   1993
15 Isomerization of the formaldehyde radical cation and the failure of MP2
EL Coitiño, ON Ventura
Chemical physics letters 202 (6), 479-482
6   1993
14 NONREACTIVE ION PROCESSES 3941 Isomerization of the formaldehyde radical cation and the failure of MP2 (C3)
EX Coitino, ON Ventura, W Kong, D Rodgers, JW Hepburn, DI Hall, AP Levick …
Mass spectrometry bulletin, 268
    1993
13 Analysis of the gas‐phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H2O
ON Ventura, EL CoitiñO, A Lledós, J Bertran
Journal of computational chemistry 13 (9), 1037-1046
40   1992
12 Molecular orbital study of the structures of hydroxamic acids
L Turi, JJ Dannenberg, J Rama, ON Ventura
The Journal of Physical Chemistry 96 (9), 3709-3712
34   1992
11 Ab initio characterization of possible dissociation pathways for multiphoton ionization of the water dimer in supersonic free jets
RM Sosa, K Irving, ON Ventura
Journal of Molecular Structure: THEOCHEM 254, 453-463
6   1992
10 Comparative ab initio and semi-empirical study of hydrogen bonded complexes of NH3 and H2O
EL COINTINO, ON Ventura, RM Sosa
Journal of molecular structure. Theochem 254, 315-328
15   1992
9 ABINITIO AND SEMIEMPIRICAL MOLECULAR-ORBITAL STUDIES OF HYDROXAMIC ACIDS AND THEIR CONJUGATE BASES
ON VENTURA, L TURI, JJ DANNENBERG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 202, 326-PHYS
    1991
8 Molecular modelling of glutathione: a comparison with crystallographic data
D Blumenfeld, M Paulino, N Hikichi, M Hansz, ON Ventura
Journal of Molecular Structure: THEOCHEM 210, 467-475
2   1990
7 Comparison of semiempirical and bsse corrected møller-plesset ab initio calculations on the direct addition of water to formaldehyde
ON Ventura, EL Coitiño, K Irving, A Iglesias, A Lledós
Journal of Molecular Structure: THEOCHEM 210, 427-440
14   1990
6 Theoretical studies of hydrogen-bonded complexes using semiempirical methods
EL Coitiño, K Irving, J Rama, A Iglesias, M Paulino, ON Ventura
Journal of Molecular Structure: THEOCHEM 210, 405-426
37   1990
5 Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes
M Solà, A Lledós, M Duran, J Bertrán, ON Ventura
Journal of computational chemistry 11 (2), 170-180
8   1990
4 AM1 study of hydrogen bonded complexes of water
ON Ventura, EL Coitiño, A Lledós, J Berteán
Journal of Molecular Structure: THEOCHEM 187, 55-68
20   1989
3 Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution
ON Ventura, A Lledós, R Bonaccorsi, J Bertrán, J Tomasi
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …
47   1987
2 Theoretical study of the addition of hydrogen halides to olefins: a comparison between (HCl) 2 and (HF) 2 additions to ethylene
C Clavero, M Duran, A Lledós, ON Ventura, J Bertrán
Journal of Computational Chemistry 8 (4), 481-488
25   1987
1 Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study
A Lledos, J Bertran, ON Ventura
International journal of quantum chemistry 30 (4), 467-477
11   1986

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