SHABIR, GHULAM; ASHRAF, SABA; SAEED, AAMER; HASHMI, MUHAMMAD ZAFFAR; HÖKELEK, TUNCER; NOSSA GONZALEZ, DIANA L.; DIEZ, REINALDO PIS; EL-SEEDI, HESHAM R.; BOLTE, MICHAEL; ERBEN, MAURICIO FEDERICO

Unanticipated synthesis of a C3 symmetrical tris-triazine under cyclization conditions of coumarinoyl thioureas with α-halo compounds

JOURNAL OF MOLECULAR STRUCTURE; Año: 2024 vol. 1304

IDROVO-ENCALADA, ALONDRA M; ROJAS, ANA M; FISSORE, ELIANA N; TRIPALDI, PIERCOSIMO; PIS DIEZ, REINALDO; ROJAS, CRISTIAN

Chemoinformatic modelling of the antioxidant activity of phenolic compounds

JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE; Año: 2023

RODRÍGUEZ, MARÍA R.; BALSA, LUCÍA M.; PIRO, OSCAR E.; ETCHEVERRÍA, GUSTAVO A.; GARCÍA-TOJAL, JAVIER; PIS-DIEZ, REINALDO; LEÓN, IGNACIO E.; PARAJÓN-COSTA, BEATRIZ P.; GONZÁLEZ-BARÓ, ANA C.

Synthesis, crystal structure, spectroscopic characterization, DFT calculations and cytotoxicity assays of a new cu(II) complex with an acylhydrazone Ligand derived from thiophene

Inorganics; Año: 2021 vol. 9 p. 1 - 15

BALSA, LUCÍA M.; FERRARESI-CUROTTO, VERÓNICA; LAVECCHIA, MARTÍN J; ECHEVERRÍA, GUSTAVO A.; PIRO, OSCAR E.; GARCÍA-TOJAL, JAVIER; PIS DIEZ, REINALDO; GONZÁLEZ-BARÓ, ANA C.; LEÓN, IGNACIO E.

Anticancer activity of a new copper(ii) complex with a hydrazone ligand. Structural and spectroscopic characterization, computational simulations and cell mechanistic studies on 2D and 3D breast cancer cell models

DALTON TRANSACTIONS; Lugar: CAMBRIDGE; Año: 2021 vol. 50 p. 9812 - 9826

DEL PLÁ, JULIAN; BOF, LEANDRO P.; PIS DIEZ, REINALDO

MoCo and MoWNi Clusters as Models for Hydrodesulfurization: A DFT Study of the Geometric, Electronic, and Magnetic Properties of MomCon (3 ≤ m + n ≤ 8) and MoxWyNiz (3 ≤ x + y + z ≤ 8) Clusters

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2019 vol. 123 p. 868 - 877

BURGOS-LOPEZ, Y.; DEL PLÁ, J.; BALSA, L.M.; LEÓN, I.E.; ECHEVERRÍA, G.A.; PIRO, O.E.; GARCÍA-TOJAL, J.; PIS-DIEZ, R.; GONZÁLEZ-BARÓ, A.C.; PARAJÓN-COSTA, B.S.

Synthesis, crystal structure and cytotoxicity assays of a copper(II) nitrate complex with a tridentate ONO acylhydrazone ligand. Spectroscopic and theoretical studies of the complex and its ligand

INORGANICA CHIMICA ACTA; Año: 2019 vol. 487 p. 31 - 40

RODRÍGUEZ, MARÍA R.; DEL PLÁ, JULIÁN; BALSA, LUCÍA M.; LEÓN, IGNACIO E.; PIRO, OSCAR E.; ECHEVERRÍA, GUSTAVO A.; GARCÍA-TOJAL, JAVIER; PIS-DIEZ, REINALDO; PARAJÓN-COSTA, BEATRIZ S.; GONZÁLEZ-BARÓ, ANA C.

Cu(ii) and Zn(ii) complexes with a poly-functional ligand derived from: O -vanillin and thiophene. Crystal structure, physicochemical properties, theoretical studies and cytotoxicity assays against human breast cancer cells

NEW JOURNAL OF CHEMISTRY; Año: 2019 vol. 43 p. 7120 - 7129

RODRÍGUEZ, MARÍA R.; BALSA, LUCÍA M.; DEL PLÁ, JULIÁN; GARCÍA-TOJAL, JAVIER; PIS-DIEZ, REINALDO; PARAJÓN-COSTA, BEATRIZ S.; LEÓN, IGNACIO E.; GONZÁLEZ-BARÓ, ANA C.

Synthesis, characterization, DFT calculations and anticancer activity of a new oxidovanadium( iv ) complex with a ligand derived from o -vanillin and thiophene

NEW JOURNAL OF CHEMISTRY; Año: 2019 vol. 43 p. 11784 - 11794

ROJAS, CRISTIAN; TRIPALDI, PIERCOSIMO; PÉREZ-GONZÁLEZ, ANDRÉS; DUCHOWICZ, PABLO R.; PIS DIEZ, REINALDO

A retention index-based QSPR model for the quality control of rice

JOURNAL OF CEREAL SCIENCE (PRINT); Año: 2018 vol. 79 p. 303 - 310

RODRÍGUEZ, MARÍA R.; DEL PLÁ, JULIÁN; PIRO, OSCAR E.; ECHEVERRÍA, GUSTAVO A.; ESPINO, GUSTAVO; PIS-DIEZ, REINALDO; PARAJÓN-COSTA, BEATRIZ S.; GONZÁLEZ-BARÓ, ANA C.

Structure, tautomerism, spectroscopic and DFT study of o -vanillin derived Schiff bases containing thiophene ring

JOURNAL OF MOLECULAR STRUCTURE; Año: 2018 vol. 1165 p. 381 - 390

PIS DIEZ, C.M.; FERNANDEZ, J.F.; DI VENOSA, G.; CASAS, A.; PIS DIEZ, R.; PALERMO, J.A.

One-step preparation of novel 1-(: N -indolyl)-1,3-butadienes by base-catalysed isomerization of alkynes as an access to 5-(N -indolyl)-naphthoquinones

RSC Advances; Año: 2018 vol. 8 p. 35998 - 36006

V. FERRARESI CUROTTO; G. A. ECHEVERRÍA; O. E. PIRO; R. PIS DIEZ; A. C. GONZÁLEZ BARÓ

Synthesis and characterization of a series of isoniazid hydrazones. Spectroscopic and theoretical study

JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2017 vol. 1133 p. 436 - 447

M. V. MARTÍN; R. A. MIGNONE; J. A. ROSSO; P. DAVID GARA; R. PIS DIEZ; C. D. BORSARELLI; D. O. MÁRTIRE

Transient spectroscopic characterization and theoretical modeling of fulvic acid radicals formed by UV-A radiation

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; Lugar: Amsterdam; Año: 2017 vol. 332 p. 571 - 579

IZQUIERDO, D.; FERRARESI-CUROTTO, V.; HERAS, A.; PIS-DIEZ, R.; GONZALEZ-BARO, A.C.; COLINA, A.

Bidimensional Spectroelectrochemistry: application of a new device in the study of a o-vanillin-copper(II) complex

ELECTROCHIMICA ACTA; Año: 2017 vol. 245 p. 79 - 87

GONZÁLEZ-BARÓ, ANA C.; FERRARESI-CUROTTO, VERÓNICA; PIS-DIEZ, REINALDO; PARAJÓN COSTA, BEATRIZ S.; RESENDE, JACKSON A.L.C.; DE PAULA, FLÁVIA C.S.; PEREIRA-MAIA, ELENE C.; REY, NICOLÁS A.

A novel oxidovanadium(V) compound with an isonicotinohydrazide ligand. A combined experimental and theoretical study and cytotoxity against K562 cells

POLYHEDRON; Año: 2017 vol. 135 p. 303 - 310

F. AGUILERA GRANJA; R. PIS DIEZ

Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: A density functional theory investigation

JOURNAL OF NANOPARTICLE RESEARCH; Lugar: Berlin; Año: 2016 vol. 18 p. 1 - 12

H. R. SÁNCHEZ; R. PIS DIEZ

Low cost estimation of the contribution of post-CCSD excitations to the total atomization energy using density functional theory calculations

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2016 vol. 649 p. 68 - 72

R. PIS DIEZ; G. A. ECHEVERRÍA; O. E. PIRO; J. L. JIOS; B. S. PARAJÓN COSTA

A structural, spectroscopic and theoretical study of an o-vanillin Schiff base derivative involved in enol-imine and keto-amine tautomerism

NEW JOURNAL OF CHEMISTRY; Lugar: CAMBRIDGE; Año: 2016 vol. 40 p. 2730 - 2740

J. F. RUGGERA; A. B. MERLO; R. PIS DIEZ; M. L. CASELLA

Experimental and theoretical investigation of the enantioselective hydrogenation of ethyl pyruvate with a Pt catalyst with new non-cinchona chiral modifiers

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2016 vol. 423 p. 233 - 239

J. DEL PLÁ; R. PIS DIEZ

Unraveling the Apparent Dimerization Tendency in Small Mon Clusters with n = 3-10

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2016 vol. 120 p. 22750 - 22755

VERÓNICA FERRARESI CUROTTO; GUSTAVO A ECHEVERRÍA; OSCAR E. PIRO; REINALDO PIS DIEZ; ANA C GONZÁLEZ BARÓ

Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.; Lugar: Amsterdam; Año: 2015 vol. 137 p. 692 - 700

CRISTIAN R. LILLO; JUAN J. ROMERO; MANUEL LLANSOLA PORTOLES; REINALDO PIS DIEZ; PAULA C. CAREGNATO; MÓNICA C. GONZÁLEZ

Organic-coating of 1-2 nm size silicon nanoparticles: effect on the particle properties

NANO RESEARCH; Año: 2015 vol. 8 p. 2047 - 2062

CRISTIAN ROJAS; PABLO R. DUCHOWICZ; PIERCOSIMO TRIPALDI; REINALDO PIS DIEZ

QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS; Lugar: Amsterdam; Año: 2015 vol. 140 p. 126 - 132

REINALDO PIS DIEZ; JULIO A ALONSO

The diatomic dication SiC$^{2+}$ in the gas phase

CHEMICAL PHYSICS; Lugar: Amsterdam; Año: 2015 vol. 455 p. 41 - 47

BELÉN GASTACA; GASTÓN GALLETTI; HERNÁN R. SÁNCHEZ; REINALDO PIS DIEZ; MARÍA DE LAS MERCEDES SCHIAVONI; JORGE J.P. FURLONG

GC/MS Analyses of Thiosemicarbazones Synthesized from Acetophenones: Thermal Decay and Mass Spectra Features

International Journal of Analytical Mass Spectrometry and Chromatography; Año: 2015 vol. 3 p. 1 - 13

VERÓNICA FERRARESI CUROTTO; GUSTAVO A ECHEVERRÍA; OSCAR E. PIRO; REINALDO PIS DIEZ; A. C. GONZÁLEZ BARÓ

An experimental and DFT study of a disulfide-linked Schiff base: Synthesis, characterization and crystal structure of bis (3-methoxy-salicylidene-2-aminophenyl) disulfide in its anhydrous and monohydrate forms

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.; Lugar: Amsterdam; Año: 2014 vol. 118 p. 279 - 286

NORMA N. BUCETA; DIEGO RUIZ; GUSTAVO P. ROMANELLI; JUAN C. AUTINO; HELMUT DUDDECK; REINALDO PIS DIEZ; JORGE L. JIOS

Molecular structure, experimental and theoretical 1H and 13C NMR chemical shift assignment of cyclic and acyclic α,β-unsaturated esters

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY; Lugar: Londres; Año: 2014 vol. 27 p. 106 - 113

VALERIA B. ARCE; JULIANA SCOTTO; PATRICIA E. ALEGRETTI; MAURICIO A. MELO; CLAUDIO AIROLDI; MARÍA L. SALUM; ROSA ERRA-BALSELLS; REINALDO PIS DIEZ; DANIEL O. MÁRTIRE

Combined Experimental and Computational Investigation of the Fluorescence Quenching of Riboflavin by Cinnamic Alcohol Chemisorbed on Silica Nanoparticles

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 vol. 118 p. 15348 - 15355

MARÍA M. GONZÁLEZ; MARÍA P. DENOFRIO; FERNANDO S. GARCÍA EINSCHLAG; CARLOS A. FRANCA; REINALDO PIS DIEZ; ROSA ERRA-BALSELLS; FRANCO M. CABRERIZO

Determining the Molecular Basis for the pH-dependent Interaction between 2'-deoxynucleotides and 9H-pyrido[3,4-b]indole in its ground and electronic excited states

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2014 vol. 16 p. 16547 - 16562

JOSÉ F RUGGERA; AYELÉN GÁZQUEZ; REINALDO PIS DIEZ; MÓNICA L CASELLA

Theoretical Modeling of the Interaction Chiral Modifier/Substrate as a Key Step in the Enantioselective Hydrogenation of α-ketoesters and Vicinal Diketones

Current Catalysis; Año: 2014 vol. 3 p. 213 - 219

ANDREA M. BERKOVIC; FERNANDO S. GARCÍA EINSCHLAG; MÓNICA C. GONZÁLEZ; REINALDO PIS DIEZ; DANIEL O. MÁRTIRE

Evaluation of the Hg2+ binding potential of fulvic acids from fluorescence excitation–emission matrices

Photochemical and Photobiological Sciences; Lugar: CAMBRIDGE; Año: 2013 vol. 12 p. 384 - 392

ESTEBAN G. VEGA HISSI; MARIO R. ESTRADA; MARTÍN J. LAVECCHIA; REINALDO PIS DIEZ

Computational Chemical Analysis of Unconjugated Bilirubin Anions and Insights into pKa Values Clarification

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 351011 - 3510110

GRACIELA E. ESCUDERO; VERÓNICA FERRARESI CUROTTO; CARLOS LAINO; REINALDO PIS DIEZ; PATRICIA A.M. WILLIAMS; EVELINA G. FERRER

Sertraline and its iodine product: Experimental and theoretical vibrational studies Potential in vitro anti-thyroid activity of sertraline and iodine product toxicity with respect to male Wistar rats

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; Lugar: Amsterdam; Año: 2013 vol. 104 p. 271 - 279

SAMANTA M. CARRIÓN; REINALDO PIS DIEZ; FAUSTINO AGUILERA GRANJA

Density functional study of geometrical, electronic and magnetic properties of Wn clusters (n = 2–16, 19, 23)

EUROPEAN PHYSICAL JOURNAL D; Lugar: Berlin; Año: 2013 vol. 67 p. 3 - 11

JIRI FISER; REINALDO PIS DIEZ; KLAUS FRANZREB; JULIO A ALONSO

Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 1 - 3

REINALDO PIS DIEZ; FAUSTINO AGUILERA GRANJA

Structural stability, chemical order and reactivity pattern of MopWq clusters, with p + q = 8

EUROPEAN PHYSICAL JOURNAL D; Lugar: Berlin; Año: 2013 vol. 67 p. 251 - 262

ANA C GONZÁLEZ BARÓ; REINALDO PIS DIEZ; BEATRIZ S. PARAJÓN COSTA; NICOLÁS A. REY

Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid

JOURNAL OF MOLECULAR STRUCTURE; Año: 2012 vol. 1007 p. 95 - 101

MANUEL LLANSOLA PORTOLES; REINALDO PIS DIEZ; MARÍA L DELL'ARCIPRETE; PAULA CAREGNATO; JUAN J ROMERO; DANIEL O. MÁRTIRE; OMAR AZZARONI; MARCELO CEOLÍN; MÓNICA C. GONZÁLEZ

Understanding the Parameters Affecting the Photoluminescence of Silicon Nanoparticles

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2012 vol. 116 p. 11315 - 11325

V. FERRARESI CUROTTO; REINALDO PIS DIEZ

Density Functional Study on the Geometric Features and Growing Pattern of B$_n$P$_m$ Clusters ($n = 1-4$, $m = 1-4$, $n + m \leq 5$)

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2012 vol. 112 p. 3261 - 3268

ANDREA M. BERKOVIC; SONIA G BERTOLOTTI; LAURA S VILLATA; MÓNICA C. GONZÁLEZ; REINALDO PIS DIEZ; DANIEL O. MÁRTIRE

Photoinduced reduction of divalent mercury by quinones in the presence of formic acid under anaerobic conditions

CHEMOSPHERE; Lugar: Amsterdam; Año: 2012 vol. 89 p. 1189 - 1194

MARÍA M. GONZÁLEZ; FEDERICO A.O. RASSE-SURIANI; CARLOS A. FRANCA; REINALDO PIS DIEZ; YOUSEF GHOLIPOUR; HIROSHI NONAMI; ROSA ERRA-BALSELLS; FRANCO M. CABRERIZO

Photosensitized electron transfer within a self-assembled norharmanes- 2’-deoxyadenosine 5’-monophosphate (dAMP) complex

ORGANIC & BIOMOLECULAR CHEMISTRY; Lugar: CAMBRIDGE; Año: 2012 vol. 10 p. 9359 - 9372

MARIELA FINETTI; GUSTAVO CELIZ; EMILCE E OTTAVIANELLI; ALICIA H JUBERT; REINALDO PIS DIEZ

Effect of the presence of tin on inhibition of CO adsorption on Ni4Sn bimetallic clusters

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2012 vol. 65 p. 494 - 503

M.J. LAVECCHIA; OSCAR M RODRÍGUEZ; GUSTAVO A ECHEVERRÍA; REINALDO PIS DIEZ; P.A. COLINAS

Conformational behavior of peracetylated $\beta$-D-m annopyranosyl methanesulfonamide: implications for the mechanism of sulfonamidoglycosylation of carbohydrate derivatives

CARBOHYDRATE RESEARCH; Lugar: Amsterdam; Año: 2012 vol. 361 p. 182 - 188

M.J. LAVECCHIA; R. PIS DIEZ; P.A. COLINAS

A combined theoretical and spectroscopic study of 4,6-di-O-acetyl-2,3-dideoxy-D-erythro-hex-2-enopyranosyl sulfamide: a novel glycosyl carbonic anhydrase IX inhibitor

CARBOHYDRATE RESEARCH; Año: 2011 vol. 346 p. 442 - 448

F. AGUILERA GRANJA; R. PIS DIEZ

A density functional study of the interaction of dihydrogen with MoN clusters (N = 2-8). Adsorption and dissociation of H2 and cluster reconstruction after desorption

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2011 vol. 111 p. 3201 - 3211

R. PIS DIEZ; K. FRANZREB; J.A. ALONSO

The diatomic dication CuZn$^{2+}$ in the gas phase

JOURNAL OF CHEMICAL PHYSICS; Año: 2011 vol. 135 p. 1 - 5

V. FERRARESI CUROTTO; R. PIS DIEZ

Density Functional Study on the Geometric Features and Growing Pattern of Al$_n$N$_m$ Clusters ($n = 1-4$, $m = 1-4$, $n + m \leq 5$)

COMPUTATIONAL MATERIALS SCIENCE; Año: 2011 vol. 50 p. 3390 - 3396

ANA C GONZÁLEZ BARÓ; REINALDO PIS DIEZ; C.A. FRANCA; TORRES, M. H.; B.S. PARAJÓN COSTA

Physicochemical characterization of Cu(II) complexes with SOD-like activity, theoretical studies and biological assays

Polyhedron; Año: 2010 vol. 29 p. 959 - 968

REINALDO PIS DIEZ; C.A. FRANCA; B.S. PARAJÓN COSTA; O.E. PIRO; E.E. CASTELLANO; A.C. GONZÁLEZ BARÓ

Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study

JOURNAL OF MOLECULAR STRUCTURE; Año: 2010 vol. 975 p. 303 - 309

ANDREA M. BERKOVIC; MÓNICA C. GONZÁLEZ; NINO RUSSO; MARIA C MICHELINI; REINALDO PIS DIEZ; DANIEL O. MÁRTIRE

Reduction of Mercury(II) by the Carbon Dioxide Radical Anion: A Theoretical and Experimental Investigation

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2010 vol. 114 p. 12845 - 12850

P.M. DAVID GARA; G.N. BOSIO; MÓNICA C. GONZÁLEZ; NINO RUSSO; MARIA C MICHELINI; REINALDO PIS DIEZ; DANIEL O. MÁRTIRE

A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion

Photochem. Photobiol. Sci.; Año: 2009 vol. 8 p. 992 - 997

C.A. FRANCA; REINALDO PIS DIEZ

The Lewis acidity of boron trihalides revisited

J. Argentine Chem. Soc.; Año: 2009 vol. 97 p. 119 - 126

K. FRANZREB; REINALDO PIS DIEZ; JULIO A ALONSO

Observation of Zr22+, Cd22+, Hf22+, W22+ and Pt22+ in the gas phase

The Journal of Chemical Physics; Año: 2009 vol. 130 p. 4312 - 4312

M LUJÁN ALEGRE; REINALDO PIS DIEZ; P.A. COLINAS

Experimental and theoretical study of the conformational, vibrational and magnetic properties of 4,6-di-O-acetyl-2,3-dideoxy-D-threo-hex-2-enopyranosyl ethanesulfonamide

Journal of Molecular Structure; Año: 2009 vol. 919 p. 223 - 226

C.A. FRANCA; SUSANA B ETCHEVERRY; REINALDO PIS DIEZ; P.A.M. WILLIAMS

Irbesartan: DFT study on vibrational and NMR spectra

JOURNAL OF RAMAN SPECTROSCOPY; Año: 2009 vol. 40 p. 1296 - 1300

ANA C GONZÁLEZ BARÓ; B.S. PARAJÓN COSTA; C.A. FRANCA; REINALDO PIS DIEZ

Theoretical and spectroscopic study of vanillic acid

JOURNAL OF MOLECULAR STRUCTURE; Año: 2008 vol. 889 p. 204 - 210

ARTURO VITALE; A.E. STAHL; P.C. DOS SANTOS CLARO; M.A. FLORIDIA ADDATO; REINALDO PIS DIEZ; ALICIA H JUBERT

Experimental and theoretical study of the proton methoxy chemical shifts of substituted 3,4--dimethoxyphenethylamines and maleimide/phthalimide derivatives

JOURNAL OF MOLECULAR STRUCTURE; Año: 2008 vol. 881 p. 167 - 174

ANA C GONZÁLEZ BARÓ; REINALDO PIS DIEZ; O.E. PIRO; B.S. PARAJÓN COSTA

Crystal structures, theoretical calculations, spectroscopic and electrochemical properties of Cr(III) complexes with dipicolinic acid and 1,10-phenantroline

Polyhedron; Año: 2008 vol. 27 p. 502 - 512

WAGNER, C.; V. FERRARESI CUROTTO; REINALDO PIS DIEZ; ENRIQUE J BARAN

Experimental and Theoretical Studies of Calcium Fructoborate

Biological Trace Element Research; Año: 2008 vol. 122 p. 64 - 72

C.A. FRANCA; REINALDO PIS DIEZ; ALICIA H JUBERT

On the calculation of 15N chemical shifts using linear regression formulae. A performance comparison of different methods

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2008 vol. 856 p. 1 - 8

CARLOS A. FRANCA; ANA C. GONZÁLEZ BARÓ; REINALDO PIS DIEZ

Theoretical study and vibrational spectroscopy of two 5,6,7--trioxygenated coumarins

JOURNAL OF MOLECULAR STRUCTURE; Año: 2007 vol. 843 p. 57 - 65

ALICIA H JUBERT; MARÍA L. ALEGRE; REINALDO PIS DIEZ; ALICIA B. POMILIO; VÍCTOR D. SZEWCZUK

Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.; Año: 2007 vol. 66 p. 1208 - 1221

REINALDO PIS DIEZ; PABLO R. DUCHOWICZ; HERIBERTO CASTAÑETA; EDUARDO A. CASTRO; FRANCISCO M. FERNÁNDEZ; ALBERTO G. ALBESA

A theoretical study of a family of new quinoxaline derivatives

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Año: 2006 vol. 25 p. 487 - 494

BEATRIZ S. PARAJÓN COSTA; OSCAR E. PIRO; REINALDO PIS DIEZ; EDUARDO E. CASTELLANO; ANA C. GONZÁLEZ BARÓ

Crystal structures, spectroscopic characterization and theoretical calculations of the guanidinium and ammonium salts of the insulin-enhancing anion [VO2(dipic)]-

POLYHEDRON; Año: 2006 vol. 25 p. 2920 - 2928

REINALDO PIS DIEZ; CARLOS O DELLA VEDOVA; MAURICIO F ERBEN

Theoretical Investigation on the Conformational Space ofPerfluorohydroxylamine, F2NOF

CHEMICAL PHYSICS; Año: 2005 vol. 308 p. 193 - 198

REINALDO PIS DIEZ; ENRIQUE J BARAN

Structural and Vibrational Properties of Vanadium (III)Oxofluoride and Oxochloride - A Theoretical Study

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2005 vol. 732 p. 155 - 159

MAURICIO F ERBEN; REINALDO PIS DIEZ; CARLOS O DELLA VEDOVA

Theoretical Investigation on the Conformational Space of Perfluorohydroxylamine, F2NOF

CHEMICAL PHYSICS; Año: 2005 vol. 308 p. 193 - 198

KH GHOLIVAND; CARLOS O DELLA VEDOVA; AA FIROOZ; AM ALIZADEHGAN; MARIA C MICHELINI; REINALDO PIS DIEZ

Syntheses, Crystal Structure and Ab Initio Calculations of TwoNew Phosphoric Triamides

JOURNAL OF MOLECULAR STRUCTURE; Año: 2005 vol. 750 p. 69 - 76

REINALDO PIS DIEZ; ENRIQUE J BARAN

Structural and Vibrational Properties of Vanadium (III) Oxofluoride and Oxochloride - A Theoretical Study

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2005 vol. 732 p. 155 - 159

REINALDO PIS DIEZ; JULIO A ALONSO

A Density Functional Study on the Formation of Mo22+

JOURNAL OF CHEMICAL PHYSICS; Año: 2005 vol. 123 p. 13431 - 13431

NORA B OKULIK; REINALDO PIS DIEZ; ALICIA H JUBERT

A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Ethane on a Zeolite Cluster

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2004 vol. 108 p. 2469 - 2474

MARIA C MICHELINI; REINALDO PIS DIEZ; ALICIA H JUBERT

Density Functional Study of the Ionization Potentials and Electron Affinities of Small Nin Clusters with n = 2-6 and 8

COMPUTATIONAL MATERIALS SCIENCE; Año: 2004 vol. 31 p. 292 - 298

REINALDO PIS DIEZ; VALENTIN V KARASIEV

A Relationship between the Weighted Density Approximation and the Local-Scaling Transformation Version of the Density Functional Theory

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS; Año: 2003 vol. 36 p. 2881 - 2890

REINALDO PIS DIEZ; ENRIQUE J BARAN

A Density Functional Study of Some Physical Properties of Carnosine N-beta-alanyl-L-histidine)

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2003 vol. 621 p. 245 - 251

REINALDO PIS DIEZ; JULIO A ALONSO; JOSÉ M MATXAIN; JOSÉ M UGALDE

Electronic Metastable Bound States of Mn22+ and Co22+

CHEMICAL PHYSICS LETTERS; Año: 2003 vol. 372 p. 82 - 89

REINALDO PIS DIEZ; JAVIER I AMALVY

A Density Functional Study of the Adsorption of Pyridine,2-Vinylpyridine, and 4-Vinylpyridine onto a Silica Surface

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2003 vol. 634 p. 187 - 193

NORA B OKULIK; REINALDO PIS DIEZ; ALICIA H JUBERT

A Topological Study of the Effect of the Isomorphic Substitution of Silicon by Aluminum on the Zeolite Structure and its Interaction with Methane

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2003 vol. 107 p. 6225 - 6230

MARIELA FINETTI; EMILCE E OTTAVIANELLI; REINALDO PIS DIEZ; ALICIA H JUBERT

A Density Functional Study of the Ni5Sn and Ni6Sn Clusters

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2003 vol. 634 p. 171 - 179

REINALDO PIS DIEZ; JULIO A ALONSO

Metastable States in Au22+: A Density Functional Study

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2003 vol. 639 p. 203 - 211

MARIELA FINETTI; EMILCE E OTTAVIANELLI; REINALDO PIS DIEZ; ALICIA H JUBERT

A Density Functional Study of the Ionization Potentials and Electron Affinities of Small NixSn Clusters with x = 1-4

COMPUTATIONAL MATERIALS SCIENCE; Año: 2002 vol. 25 p. 363 - 370

MARIELA FINETTI; EMILCE E OTTAVIANELLI; REINALDO PIS DIEZ; ALICIA H JUBERT

A Density Functional Study of Small Bimetallic NinSn Clusters, with n=1-4

COMPUTATIONAL MATERIALS SCIENCE; Año: 2001 vol. 20 p. 57 - 65

ALICIA H JUBERT; REINALDO PIS DIEZ; LÁZARO FR CAFFERATA

UV Spectroscopic Analysis of Substituted 1,2,4-Trioxanes. Theoretical and Experimental Study of cis-6-phenyl-5,6-(2-phenylpropylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane, cis-6-(4-fluorophenyl)-5,6-(2-(4-fluorophenyl)-propylidene)-3,3-tetramethylene-1,2,4-trioxacyclohexane andcis-6-(-4-methylphenyl)-5,6-(2-(4-methylphenyl)-propylidene)-3,3-tetra methylene-1,2,4-trioxacyclohexane.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2001 vol. 545 p. 167 - 177

NORA B OKULIK; REINALDO PIS DIEZ; ALICIA H JUBERT; PIER M ESTEVES; CLAUDIO JA MOTA

A Topological Study of the Transition States of the Hydrogen Exchange and Dehydrogenation Reactions of Methane on a Zeolite Cluster

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2001 vol. 105 p. 7079 - 7084

MARIA C MICHELINI; REINALDO PIS DIEZ; ALICIA H JUBERT

A Density Functional Study of Small Ni$_n$ Clusters, with n=2-6, 8, using the Generalized Gradient Approximation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2001 vol. 85 p. 22 - 33

NORA B OKULIK; REINALDO PIS DIEZ; ALICIA H JUBERT

Using Hydrogen Atoms to Terminate Zeolite Clusters. A Semiempirical Study

COMPUTATIONAL MATERIALS SCIENCE; Año: 2000 vol. 17 p. 88 - 92

REINALDO PIS DIEZ; JULIO A ALONSO

Theoretical Evidence of Metastable States in the Doubly Ionized Nickel Dimer Ni22+

CHEMICAL PHYSICS LETTERS; Año: 2000 vol. 332 p. 481 - 486

REINALDO PIS DIEZ; ALICIA H JUBERT

A Conformational Study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane Using Molecular Dynamics and Density Functional Theory

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2000 vol. 499 p. 85 - 89

REINALDO PIS DIEZ

Density-Functional Study of Small Molybdenum Clusters

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2000 vol. 76 p. 105 - 112

FERNANDO RUETTE; GUILLLERMINA L ESTIU; ALICIA H JUBERT; REINALDO PIS DIEZ

Reparameterization of the CNDO Method for Calculation of Adsorption Energy. The Adsorption of Thiophene on a MoS2 Cluster

Revista Venezolana de Catálisis; Año: 1999 vol. 13 p. 57 - 64

ALICIA H JUBERT; REINALDO PIS DIEZ; LÁZARO FR CAFFERATA

Experimental and Theoretical-Studies of the Vibrational- Spectra of 3,3,6,6-Tetramethyl-1,2,4,5-Tetroxane

JOURNAL OF RAMAN SPECTROSCOPY; Año: 1999 vol. 30 p. 479 - 484

ALICIA H JUBERT; REINALDO PIS DIEZ; GUILLLERMINA L ESTIU; FERNANDO RUETTE

The Adsorption of Thiophene on a Partially Hydrogenated MoS2 Cluster - A Zindo-MRCI Study

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM; Año: 1999 vol. 465 p. 111 - 118

ALICIA H JUBERT; REINALDO PIS DIEZ; EDUARDO A CASTRO; ADRIANA CAÑIZO; LÁZARO FR CAFFERATA

Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxanemolecule

JOURNAL OF RAMAN SPECTROSCOPY; Año: 1999 vol. 30 p. 45 - 51

MARIA C MICHELINI; REINALDO PIS DIEZ; ALICIA H JUBERT

Density functional calculations of Ni5 and Ni6 clusters

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1999 vol. 490 p. 181 - 188

REINALDO PIS DIEZ

A Density Functional Test on the Interaction of H2 with Pt

CHEMICAL PHYSICS LETTERS; Año: 1998 vol. 287 p. 542 - 548

MARIA C MICHELINI; REINALDO PIS DIEZ; ALICIA H JUBERT

A Density Functional Study of Small Nickel Clusters

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 1998 vol. 70 p. 693 - 701

REINALDO PIS DIEZ; M PILAR IÑIGUEZ; JULIO A ALONSO; J ANTONIO ARAMBURU

Charge Transfer within Zintl Ions in Liquid Metallic Alloys

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1995 vol. 330 p. 267 - 272

REINALDO PIS DIEZ; ENRIQUE J BARAN; A FLORENCIA LAVAT; MC GRASELLI

Vibrational and Electronic Spectra of some Mixed Oxides Belonging to the Sr2PbO4 Structural Type

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; Año: 1995 vol. 56 p. 135 - 139

REINALDO PIS DIEZ; M PILAR IÑIGUEZ; MALCOLM J STOTT; JULIO A ALONSO

Theoretical Study of the Collective Electronic Excitations in Single-and Multiple-shell Fullerenes

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS; Año: 1995 vol. 52 p. 8446 - 8453

REINALDO PIS DIEZ; M PILAR IÑIGUEZ

Density Functional Study of the Interlayer Interaction Energy in Carbon Onions

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 1995 vol. 56 p. 689 - 696

REINALDO PIS DIEZ; M PILAR IÑIGUEZ

Molecular Orbital Study of the Gas Phase Reaction of NaxBi4 Clusters with HCl (x=1,2)

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 1994 vol. 92 p. 95 - 105

REINALDO PIS DIEZ; ALICIA H JUBERT

A Molecular Orbital Picture of Thiophene Hydrodesulfurization. Part 2. Thiophene Adsorption

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 1993 vol. 83 p. 219 - 235

ALICIA H JUBERT; REINALDO PIS DIEZ; SUSANA B ETCHEVERRY; ENRIQUE J BARAN

Raman, Pre-Resonance Raman and Electronic Spectra ofVO(biuret)SO4.3H2O

JOURNAL OF RAMAN SPECTROSCOPY; Año: 1993 vol. 24 p. 627 - 633

REINALDO PIS DIEZ; ALICIA H JUBERT; EMILCE E OTTAVIANELLI

Theoretical-Study of the Spectroscopic and Conducting Properties of 4,4'-Bipyridine and Its Protonated and Reduced Species

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1993 vol. 106 p. 241 - 247

REINALDO PIS DIEZ; ALICIA H JUBERT

A Molecular Orbital Picture of Thiophene Hydrodesulfurization. Part 1. Catalyst Activation Process

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 1992 vol. 73 p. 65 - 76

ALICIA H JUBERT; ANA C GONZÁLEZ BARÓ; REINALDO PIS DIEZ; ENRIQUE J BARAN

Raman, Pre-Resonance Raman and Electronic Spectra of the Anion [VO2Q2]-, Q- = 8-hydroxiquinolinate

JOURNAL OF RAMAN SPECTROSCOPY; Año: 1992 vol. 23 p. 273 - 279

ALICIA H JUBERT; REINALDO PIS DIEZ; SUSANA B ETCHEVERRY; ENRIQUE J BARAN

Raman, Pre-Resonance Raman and Electronic Spectra of Iron(II) Saccharinate

JOURNAL OF RAMAN SPECTROSCOPY; Año: 1991 vol. 23 p. 15 - 20

REINALDO PIS DIEZ; ALICIA H JUBERT

H2 on MoS2: a Molecular Orbital Study

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1990 vol. 210 p. 329 - 336

REINALDO PIS DIEZ; FRANCISCO M FERNÁNDEZ; EDUARDO A CASTRO

Eigenvalues from Recurrence Relations

Bulgarian Journal Of Physics; Año: 1990 vol. 17 p. 2 - 5