DOS SANTOS, NEIDY S.S.; DA CUNHA, ANTONIO R.; CANUTO, SYLVIO; PROVASI, PATRICIO FEDERICO; ANDRADE-FILHO, TARCISO; GESTER, RODRIGO

The solute polarization and structural effects on the nonlinear optical response of based chromone molecules

Chemphyschem; Año: 2023

DOS SANTOS, NEIDY S.S.; FONSECA, SÁVIO; MOURA, ANDRÉ; DA CUNHA, ANTONIO R.; PROVASI, PATRICIO F.; ANDRADE-FILHO, TARCISO; GESTER, RODRIGO

Nonlinear optical response of α -terpinolene and β -phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction

OPTIK; Año: 2023

DAMASCENO, MARCUS V.A.; CUNHA, ANTÔNIO R.; PROVASI, PATRICIO F.; PAGOLA, GABRIEL I.; SIQUEIRA, MARCELO; MANZONI, VINÍCIUS; GESTER, RODRIGO; CANUTO, SYLVIO

Modulation of the NLO properties of p-coumaric acid by the solvent effects and proton dissociation

JOURNAL OF MOLECULAR LIQUIDS; Año: 2023

PATRICIO F. PROVASI; LUCAS MODESTO-COSTA; FELIPE SAMPAIO; TÉRCIO SILVA; ANTÔNIO R. DA CUNHA; TARCISO ANDRADE-FILHO; RODRIGO M. GESTER

The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2023 vol. 127 p. 619 - 623

GABRIEL I. PAGOLA; PATRICIO F. PROVASI; MARTA B. FERRARO; PAOLO LAZZERETTTI

On the axial chirality of leucoindigo

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2023 vol. 23

DOS SANTOS, NEIDY S. S.; FONSECA, SÁVIO; ALMEIDA, FRANCO F.; BELO, EZEQUIEL; SIQUEIRA, MARCELO; DOS SANTOS NICULAU, EDENILSON; SILVA, SEBASTIÃO; SANTOS, DARLISSON A.; PROVASI, PATRICIO F.; ANDRADE-FILHO, TARCISO; GESTER, RODRIGO; CUNHA, ANTONIO R.

Biotransformation of 1-nitro-2-phenylethane $$\longrightarrow $$ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis

JOURNAL OF MOLECULAR MODELING - (Print); Lugar: Berlin; Año: 2023 vol. 29 p. 1 - 19

GESTER, RODRIGO; SIQUEIRA, MARCELO; CUNHA, ANTONIO R.; ARAÚJO, RAIANE S.; PROVASI, PATRICIO F.; CANUTO, SYLVIO

Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies

CHEMICAL PHYSICS LETTERS; Año: 2023 vol. 831 p. 140807 - 140808

OLIVEIRA, JOÃO P.C.; QUEIROZ, MURILLO H.; PROVASI, PATRICIO F.; RIVELINO, ROBERTO

A NMR hybrid J-coupling alternation (hJCA) parameter linearly correlated to properties of intermolecular H-bonded chains

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2022 vol. 1217 p. 1 - 8

CARRANO, RAMIRO S. GALEANO; PROVASI, PATRICIO F.; FERRARO, MARTA B.; ALKORTA, IBON; ELGUERO, JOSÉ; SAUER, STEPHAN P. A.

A Density Functional Theory Study of Optical Rotation in some Aziridine and Oxirane derivatives

Chemphyschem; Año: 2021

G. I. PAGOLA; M. B. FERRARO; P. F. PROVASI; S. PELLONI; P. LAZZERETTI

Physi al achirality in geometrically hiral rotamers of hydrazine and boranylborane molecules

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2021

SANTOS NETO, ANTONIO P.; RIVELINO, ROBERTO; PAGOLA, GABRIEL I.; PROVASI, PATRICIO F.

High-Level Electron Correlation of the Indirect Nuclear Spin-Spin Coupling Constants in Some Small Diboranes and Lithium-Doped Diboranes

ChemSelect; Lugar: Weinheim; Año: 2021 vol. 6 p. 5451 - 5465

M. C. CAPUTO; PATRICIO F. PROVASI

Theoretical Investigation of Glycine Micro-Solvated. Energy and NMR Spin Spin Coupling Constants Calculations

Sci; Lugar: Basel; Año: 2021 vol. 3 p. 41 - 52

M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI; M. MARGARITA VALLEJOS; STEPHAN P. A. SAUER

Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group

Trends in Physical Chemistry; Lugar: Kerala; Año: 2021 vol. 21 p. 41 - 54

RODRIGO M. GESTER; RAMIRO S. GALEANO CARRANO; PATRICIO F. PROVASI; CARLOS BISTAFA; SYLVIO CANUTO

Theoretical analysis of the influence of C-H...O bonds on the NMR constants of uracil in DMSO

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2020 vol. 139 p. 155 - 165

PAGOLA, G. I.; FERRARO, M. B.; PROVASI, P. F.; PELLONI, S.; LAZZERETTI, P.

Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2019

HAASE, PI A. B.; FABER, RASMUS; PROVASI, PATRICIO F.; SAUER, STEPHAN P. A.

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2019 vol. 41 p. 43 - 55

CAPUTO, MARÍA C.; PROVASI, PATRICIO F.; SAUER, STEPHAN P. A.

The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Munich; Año: 2018 vol. 137 p. 88 - 96

CHAUDHURI, PUSPITAPALLAB; CANUTO, SYLVIO; PROVASI, PATRICIO F.

NMR spin-spin coupling constants in hydrogen-bonded glycine clusters

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2018 vol. 2018 p. 1 - 14

CAPUTO, MARIA CRISTINA; IBON ALKORTA; PATRICIO F. PROVASI; STEPHAN P. A. SAUER

Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin?spin coupling constants

MOLECULAR PHYSICS; Lugar: Londres; Año: 2018

SCHNACK-PETERSEN, ANNA KRISTINA; HAASE, PI A. B.; FABER, RASMUS; PROVASI, PATRICIO F.; SAUER, STEPHAN P. A.

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2018 vol. 39 p. 2647 - 2666

PELLONI, S.; PROVASI, P.F.; PAGOLA, G.I.; FERRARO, M.B.; LAZZERETTI, P.

Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2017 vol. 121 p. 9369 - 9376

ZARYCZ, NATALIA; PROVASI, PATRICIO F.; PAGOLA, GABRIEL I.; FERRARO, MARTA B.; PELLONI, STEFANO; LAZZERETTI, PAOLO

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2016 vol. 37 p. 1552 - 1558

P. F. PROVASI; MARIA L. JIMENO; IBON ALKORTA; FELIPE REVIRIEGO; JOSÉ ELGUERO; JUKKA JOKISAARID

The 1H NMR spectrum of pyrazole in a nematic phase

MAGNETIC RESONANCE IN CHEMISTRY; Lugar: LOndres; Año: 2016

M. NATALIA C. ZARYCZ,; P. F. PROVASI; S. P. A. SAUER

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2015 vol. 143 p. 1 - 12

M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI

Investigation of the resonance-assisted hydrogen bond in model β-diketones through localized molecular orbital analysis of the spin?spin coupling constants related to the O?H · · · O hydrogen bond

MAGNETIC RESONANCE IN CHEMISTRY; Lugar: LOndres; Año: 2014 vol. 53 p. 120 - 129

M. NATALIA C. ZARYCZ; STEPHAN P. A. SAUER; PATRICIO F. PROVASI

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane.

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 141 p. 1 - 7

KESTUTIS AIDAS; ...; P. F. PROVASI; ...; HANS ÅGREN

The Dalton quantum chemistry program system

Wiley Interdisciplinary Reviews: Computational Molecular Science; Lugar: New York; Año: 2014 vol. 4 p. 269 - 289

G. I. PAGOLA; M. B. FERRARO; P.F. PROVASI; S. PELLONI; P. LAZZERETTI

Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 141

M. C. CAPUTO; P.F. PROVASI; L. BENITEZ; H. C. GEORG; S. CANUTO; K. COTINHO

Monte Carlo−Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 vol. 118 p. 6239 - 6247

P.F. PROVASI; G. I. PAGOLA; M. B. FERRARO; S. PELLONI; P. LAZZERETTI

Magnetizabilities of Diatomic and Linear Triatomic Molecules in a Time-Independent Nonuniform Magnetic Field

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 vol. 118 p. 6333 - 6342

I. ALKORTA; R. M. CLARAMUNT; J. ELGUERO; M. B. FERRARO; J. C. FACELLI; P. F. PROVASI; F. REVIRIEGO

The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations

JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2014 vol. 1075 p. 551 - 558

P. F. PROVASI ; M. C. CAPUTO ; S. P.A. SAUER ; I. ALKORTA ; J. ELGUERO

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants

Computational and Theoretical Chemistry; Lugar: Rotterdam; Año: 2012 vol. 998 p. 98 - 105

R. M. GESTER; H. C. GEORG; T. L. FONSECA ; P. F. PROVASI ; S. CANUTO

A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2012 vol. 131 p. 1220 - 1228

IBON ALKORTA; JOSE ELGUERO; PATRICIO F. PROVASI; MARTA B. FERRARO

Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX0 (X, X0 = H, CH3) with Lithium Cation

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2011 vol. 115 p. 7805 - 7810

IBON ALKORTA; JOSÉ ELGUERO; PATRICIO F. PROVASI; GABRIEL I. PAGOLA; MARTA B. FERRARO

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX (X, X = H, CH3) with lithium cation and their chiral discrimination

JOURNAL OF CHEMICAL PHYSICS; Lugar: Chicago; Año: 2011 vol. 135 p. 1 - 9

DANIEL H. ZIELLA; M. CRISTINA CAPUTO; PATRICIO F. PROVASI

Study of geometries and electronic properties of AgSin clusters using DFT/TB.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: Chichester; Año: 2011 vol. 111 p. 1680 - 1693

P. F. PROVASI; S. P. A. SAUER

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

JOURNAL OF CHEMICAL PHYSICS; Lugar: Chicago; Año: 2010 vol. 133 p. 1 - 10

P. F. PROVASI; S. P. A. SAUER

Erratum: Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: Londres; Año: 2010 vol. 12 p. 15132 - 15132

RODRIGO M. GESTER; HERBERT C. GEORG; SYLVIO CANUTO; M. CRISTINA CAPUTO; PATRICIO F. PROVASI

NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009 vol. 113 p. 14936 - 14942

PATRICIO F. PROVASI; STEPHAN P. A. SAUER

Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2009 vol. 11 p. 3987 - 3995

IBON ALKORTA; PATRICIO F. PROVASI; GUSTAVO A. AUCAR; JOSE ELGUERO

A computational study of 2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods

MAGNETIC RESONANCE IN CHEMISTRY; Lugar: LOndres; Año: 2008 vol. 46 p. 356 - 361

RUBEN H. CONTRERAS; PATRICIO F. PROVASI; FRANCISCO P. DOS SANTOS; CLAUDIO F. TORMENA

Stereochemical dependence of NMR geminal spin?spin coupling constants

MAGNETIC RESONANCE IN CHEMISTRY; Lugar: LOndres; Año: 2008 vol. 47 p. 113 - 120

JANET E. DEL BENE; PATRICIO F. PROVASI; IBON ALKORTA; JOS´E ELGUERO

Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF

MAGNETIC RESONANCE IN CHEMISTRY; Año: 2008 vol. 46 p. 1003 - 1006

STEPHAN P. A. SAUER; PATRICIO F. PROVASI

The Anomalous Deuterium Isotope Effect in the NMRSpectrum of Methane: An Analysis in Localized Molecular Orbitals

Chemphyschem; Año: 2008 vol. 9 p. 1261 - 1261

IBON ALKORTA; MOHAMMAD SOLIMANNEJAD; PATRICIO PROVASI; JOSE ELGUER

Theoretical Study of Complexes and Fluoride Cation Transfer between N2F+ and Electron Donors

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2007 vol. 111 p. 7154 - 7161

PROVASI, P. F.; SAUER, S. P. A.

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape

Journal of Chemical Theory and Computation; Año: 2006 vol. 2 p. 1019 - 1027

P. F. PROVASI; G. A. AUCAR; M. SANCHEZ; I. ALKORTA; J. ELGUERO; S. P. A. SAUER

Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

J. Phys. Chem. A; Año: 2005 vol. 109 p. 6555 - 6564

M. SANCHEZ; P. F. PROVASI; G. A. AUCAR; I. ALKORTA; J. ELGUERO

Theoretical study of HCN and HNC neutral and charged clusters.

J. Phys. Chem. B; Año: 2005 vol. 109 p. 18189 - 18194

J. I. MELO; M. C. RUIZ DE AZUA; C. G. GIRIBETB; G. A. AUCAR; P. F. PROVASI

Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach

JOURNAL OF CHEMICAL PHYSICS; Año: 2004 vol. 121 p. 6798 - 6808

PATRICIO F. PROVASI; GUSTAVO A. AUCAR; STEPHAN P. A. SAUER

Large Long-Range F-F Indirect Spin-Spin Coupling Constants. Prediction of MeasurableF-F Couplings over a Few Nanometers

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Chicago; Año: 2004 vol. 108 p. 5393 - 5398

PATRICIO F. PROVASI; CARLOS A. GOMEZ; GUSTAVO A. AUCAR

Hyperconjugation: The Electronic Mechanism That May Underlie the Karplus Curve of Vicinal NMR Indirect Spin Couplings

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2004 vol. 108 p. 6231 - 6238

V. BARONE; P. F. PROVASI; J. E. PERALTA; J. P. SNYDER; S. P. A. SAUER; R. H. CONTRERAS

Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings: A Comparison of SOPPA and DFT Methods

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Chicago; Año: 2003 vol. 107 p. 4748 - 4754

P. F. PROVASI; G. A. AUCAR; S. P. A. SAUER

The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and Ethanaloxime

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Lugar: Basel, Switzerland; Año: 2003 vol. 4 p. 231 - 248

C.A. GOMEZ; P.F. PROVASI; G.A. AUCAR

Propagator matrices as matrices of power’s series. II. It’s relationship with HF’s stability problem and alternative solutions

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam, The Netherlands; Año: 2003 vol. 620 p. 149 - 156

C.A. GOMEZ; P.F. PROVASI; G.A. AUCAR

Propagator matrices as matrices of power's series. I. Its zeroth-order and the Pople-Santry model

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam, The Netherlands; Año: 2002 vol. 584 p. 159 - 168

PATRICIO F. PROVASI; GUSTAVO A. AUCAR; STEPHAN P. A. SAUER

The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X =CH2 , NH, O, S ): Ab initio calculations using optimized contracted basis sets

JOURNAL OF CHEMICAL PHYSICS; Año: 2001 vol. 115 p. 1324 - 1334

M. V. GODOY; P. F. PROVASI; G. A. AUCAR

Análisis empírico de algoritmos de inversión de matrices, aplicados al cálculo de propiedades moleculares

FACENA - UNNE; Lugar: Corrientes; Año: 2001 vol. 16 p. 19 - 30

P. F. PROVASI; G. A. AUCAR; S. P. A. SAUER

The Use of Loally Dense Basis Sets in the Calculation of Indirect Nuclear Spin-spin Coupling Constant: The Vicinal Coupling Constant in H3C-CH2X (X = H, F, Cl, Br, I).

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2000 vol. 112 p. 6201 - 6208