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The Journal of Physical Chemistry Letters
|
March 3, 2018
Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores
Thiago O Lopes, Daniel F Scalabrini Machado, Chad Risko, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 24, 2025
Car-Parrinello Molecular Dynamics Elucidate Atomic Nitrogen Reactivity Under Nanoflask (C<sub>70</sub>) Confinement Conditions
Núbia Maria Nunes Rodrigues, Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, et al.
The Journal of Physical Chemistry. B
|
August 10, 2018
Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum
Arsênio P V Neto, Daniel F Scalabrini Machado, Thiago O Lopes, et al.
Journal of Chemical Theory and Computation
|
June 25, 2026
Unveiling Electric Field-Driven Stereocontrol in Hurd-Claisen Rearrangements
Mateus Rodrigues Barbosa, Pedro H F Matias, Daniel F Scalabrini Machado, et al.
Scientific Reports
|
September 23, 2022
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. A
|
November 28, 2022
Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal
Mateus R Barbosa, Igor S Duarte Costa, Thiago O Lopes, et al.
Journal of Molecular Modeling
|
October 27, 2025
Adsorption of H <math><mmultiscripts><mrow></mrow> <mn>2</mn> <mrow></mrow></mmultiscripts></math> S and SO <math><mmultiscripts><mrow></mrow> <mn>2</mn> <mrow></mrow></mmultiscripts></math> in IRMOF-1: a computational study using DFT and GCMC simulations
Isaac O M Magalhães, Nailton Martins Rodrigues, Daniel F Scalabrini Machado, et al.
Molecules (Basel, Switzerland)
|
May 14, 2022
Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Núbia Maria Nunes Rodrigues, et al.
Molecules (Basel, Switzerland)
|
July 14, 2023
(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
Rodrigo A Lemos Silva, Mateus R Barbosa, Caio R Martins, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry Letters
|
March 3, 2018
Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores
Thiago O Lopes, Daniel F Scalabrini Machado, Chad Risko, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 24, 2025
Car-Parrinello Molecular Dynamics Elucidate Atomic Nitrogen Reactivity Under Nanoflask (C<sub>70</sub>) Confinement Conditions
Núbia Maria Nunes Rodrigues, Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, et al.
The Journal of Physical Chemistry. B
|
August 10, 2018
Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum
Arsênio P V Neto, Daniel F Scalabrini Machado, Thiago O Lopes, et al.
Journal of Chemical Theory and Computation
|
June 25, 2026
Unveiling Electric Field-Driven Stereocontrol in Hurd-Claisen Rearrangements
Mateus Rodrigues Barbosa, Pedro H F Matias, Daniel F Scalabrini Machado, et al.
Scientific Reports
|
September 23, 2022
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Heibbe C B de Oliveira, et al.
The Journal of Physical Chemistry. A
|
November 28, 2022
Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal
Mateus R Barbosa, Igor S Duarte Costa, Thiago O Lopes, et al.
Journal of Molecular Modeling
|
October 27, 2025
Adsorption of H <math><mmultiscripts><mrow></mrow> <mn>2</mn> <mrow></mrow></mmultiscripts></math> S and SO <math><mmultiscripts><mrow></mrow> <mn>2</mn> <mrow></mrow></mmultiscripts></math> in IRMOF-1: a computational study using DFT and GCMC simulations
Isaac O M Magalhães, Nailton Martins Rodrigues, Daniel F Scalabrini Machado, et al.
Molecules (Basel, Switzerland)
|
May 14, 2022
Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field
Rodrigo A Lemos Silva, Daniel F Scalabrini Machado, Núbia Maria Nunes Rodrigues, et al.
Molecules (Basel, Switzerland)
|
July 14, 2023
(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
Rodrigo A Lemos Silva, Mateus R Barbosa, Caio R Martins, et al.
Page
of 1