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The Journal of Physical Chemistry. A|July 13, 2006
Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexesPatricio F Provasi, Gustavo A Aucar, Marina Sanchez, et al.
Journal of Computational Chemistry|December 6, 2018
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constantsAnna Kristina Schnack-Petersen, Pi A B Haase, Rasmus Faber, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 2, 2021
A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane DerivativesRamiro S Galeano Carrano, Patricio F Provasi, Marta B Ferraro, et al.
ACS Omega|December 22, 2025
Geometry-Driven Control of Linear and Nonlinear Optical Responses in <i>p</i>‑Nitroaniline: Insights into Structure-Property Relationships and Thermal RobustnessVinicius Manzoni, Rodrigo M Gester, Antônio R da Cunha, et al.
The Journal of Physical Chemistry. A|January 17, 2023
The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous EnvironmentPatricio F Provasi, Lucas Modesto-Costa, Felipe Sampaio, et al.
Journal of Molecular Modeling|August 21, 2024
Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrolIgo T Lima, Ramon F C Gomes, Edson N C Paura, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 17, 2023
The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone MoleculesSávio Fonseca, Neidy S S Dos Santos, Antonio R da Cunha, et al.
The Journal of Physical Chemistry. A|December 18, 2023
Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of <i>Vatairea guianensis</i>Sávio Fonseca, Neidy S S Dos Santos, Alberto Torres, et al.
ACS Omega|October 7, 2024
Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical AnalysisSàvio Fonseca, Neidy S S Dos Santos, Herbert C Georg, et al.
Journal of Molecular Modeling|July 4, 2023
Biotransformation of 1-nitro-2-phenylethane <math> </math> 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysisNeidy S S Dos Santos, Sávio Fonseca, Franco F Almeida, et al.
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