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

On the axial chirality of leucoindigo

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2023

M. V.A. DAMASCENO; A. R. CUNHAB; P. F. PROVASI; G. I. PAGOLA; M. SIQUEIRA; V. MANZONI; R. GESTER; S. CANUTO

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

JOURNAL OF MOLECULAR LIQUIDS; Año: 2023 vol. 394

A. P. SANTOS NETO; R. RIVELINO; G. I. PAGOLA; P. F. PROVASI

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

ChemistrySelect; Año: 2021 vol. 6 p. 5451 - 5465

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

Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2021 vol. 42 p. 1772 - 1782

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; Año: 2019 vol. 15 p. 961 - 971

PAGOLA, GABRIEL I.; LARSEN, MARTIN A. B.; FERRARO, MARTA; SAUER, STEPHAN P. A.

The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2018 vol. 39 p. 2589 - 2600

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

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

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

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

A. M. REILLY; R. I. COOPER; C. S. ADJIMAN, ...; J. C. FACELLI; M. B. FERRARO; A. M. LUND; A. M. ORENDT; G. I. PAGOLA, ...

Report on the sixth blind test of organic crystal structure prediction methods

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE; Lugar: Londres; Año: 2016 vol. 72 p. 439 - 459

A. M. LUND; G. I. PAGOLA; A. M. ORENDT; M. B. FERRARO; J. C. FACELLI

Crystal structure prediction from first principles: The crystal structures of glycine

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2015 vol. 626 p. 20 - 24

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 p. 94305 - 94305

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: 2013 vol. 118 p. 6333 - 6342

A. M. LUND; A. M. ORENDT; G. I. PAGOLA; M. B. FERRARO; J. C. FACELLI

Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso

CRYSTAL GROWTH & DESIGN; Lugar: Washington; Año: 2013 vol. 13 p. 2181 - 2189

H. KJAER; M. R. NIELSEN; G. I. PAGOLA; M. B. FERRARO; P. LAZZERETTI; S. A. SAUER

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2012 vol. 33 p. 1845 - 1853

G. I. PAGOLA; M.B. FERRARO; S. PELLONI; P. LAZZERETTI; S. A. SAUER

Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2011 vol. 129 p. 359 - 366

I. ALKORTA; J. ELGUERO; P. F. PROVASI; G. I. PAGOLA; M.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: New York; Año: 2011 vol. 135 p. 104116 - 104116

G. I. PAGOLA; M. B. FERRARO; P. LAZZERETTI

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2009 vol. 5 p. 3049 - 3059

J. BOYD; G. I. PAGOLA; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2009 vol. 5 p. 1343 - 1349

R. H. CONTRERAS; T. LLORENTE; G. I. PAGOLA; M. G. BUSTAMANTE; E. E. PASQUALINI; J. I. MELO; C. F. TORMENA

Qualitative study of substituent effects on NMR 15N and 17O chemical shifts

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009 vol. 113 p. 9874 - 9880

R. H. CONTRERAS; T. LLORENTE; G. PAGOLA; G. BUSTAMANTE; E. E. PASQUALINI; J. I. MELO

Una visión cualitativa de cómo analizar los factores que afectan a los

QUíMICA VIVA; Año: 2008 vol. 7 p. 213 - 229

M. B. FERRARO; M. C. CAPUTO; G. I. PAGOLA; P. LAZZERETTI

Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

JOURNAL OF CHEMICAL PHYSICS; Año: 2008 vol. 128 p. 44117 - 44117

P. LAZZERETTI; M. B. FERRARO; G. I. PAGOLA; M. C. CAPUTO

Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2007 vol. 118 p. 863 - 868

M. C. CAPUTO; M. B. FERRARO; G. I. PAGOLA; P. LAZZERETTI

Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field

JOURNAL OF CHEMICAL PHYSICS; Año: 2007 vol. 126 p. 154103 - 154103

G. I. PAGOLA; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Año: 2006 vol. 74 p. 22509 - 22509

G. I. PAGOLA; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Nonlinear response of the benzene molecule to strong magnetic fields

JOURNAL OF CHEMICAL PHYSICS; Año: 2005 vol. 122 p. 74318 - 74318

G. I. PAGOLA; M.C. CAPUTO; M.B. FERRARO; P. LAZZERETTI

Sum rules for invariance of the fourth-rank hypermagnetisability in a gauge translation

CHEMICAL PHYSICS LETTERS; Año: 2005 vol. 408 p. 403 - 408

G. I. PAGOLA; S. PELLONI; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Fourth-rank hypermagnetizability of medium-size planar conjugated molecules and fullerene

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Año: 2005 vol. 72 p. 33401 - 33401

G. I. PAGOLA; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules

JOURNAL OF CHEMICAL PHYSICS; Año: 2004 vol. 120 p. 9556 - 9560

G. I. PAGOLA; M. C. CAPUTO; M. B. FERRARO; P. LAZZERETTI

Effects of strong magnetic fields on the electron distribution and magnetisability of rare gas atoms

CHEMICAL PHYSICS LETTERS; Año: 2004 vol. 400 p. 133 - 138