Luciano T Costa - JoVE Visualize

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Journal of Molecular Modeling|November 23, 2024

Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculationsAlexandre C Bertoli, Pedro A A Novaes, Luciano T Costa, et al.

Journal of Chemical Theory and Computation|January 14, 2012

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric ConstantCarl Caleman, Paul J van Maaren, Minyan Hong, et al.

ACS Omega|January 26, 2026

Environmental Pollutants and Protein Destabilization in Lung Cancer: Anticancer Drug Strategies for Structural StabilityReza Rasoolzadeh, Homa Faraji, Leonardo Baptista, et al.

Physical Chemistry Chemical Physics : PCCP|March 18, 2016

Ion transport in polycarbonate based solid polymer electrolytes: experimental and computational investigationsBing Sun, Jonas Mindemark, Evgeny V Morozov, et al.

Physical Chemistry Chemical Physics : PCCP|September 12, 2025

Photophysical, thermodynamic and molecular docking studies on the comparative binding interaction of biosynthesized silver nanoparticles with homologous serum proteins: a comprehensive analysis of the interaction mechanisms at both the molecular and nanoscale levelsAmar Ghosh, Himal Das, Murugesan Panneerselvam, et al.

ACS Omega|March 10, 2025

Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based CompoundsGloria Castañeda-Valencia, Lucas F Gama, Murugesan Panneerselvam, et al.

ACS Omega|December 1, 2025

Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical ApplicationsMurugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Singaravel Nathiya, et al.

Journal of Molecular Modeling|October 12, 2022

Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO<sub>2</sub>: a DFT studyRafael R C Mancera, Viviane S Vaiss, Oliver E E Espino, et al.

ACS Polymers Au|February 16, 2026

Solvation-Driven Self-Assembly of Polyetheramine-Epoxide Gels: Insights from Molecular SimulationsRenato P Orenha, Eduardo F Molina, Felipe B Alves, et al.

The Journal of Chemical Physics|August 3, 2021

The structure of CO<sub>2</sub> and CH<sub>4</sub> at the interface of a poly(urethane urea) oligomer model from the microscopic point of viewFlavia Cristina Assis Silva, Tuanan da Costa Lourenço, David van der Spoel, et al.

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Showing results (31-40 of 47) with videos related to

Sort By:

Pageof 5

Journal of Molecular Modeling|November 23, 2024

Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculationsAlexandre C Bertoli, Pedro A A Novaes, Luciano T Costa, et al.

Journal of Chemical Theory and Computation|January 14, 2012

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric ConstantCarl Caleman, Paul J van Maaren, Minyan Hong, et al.

ACS Omega|January 26, 2026

Environmental Pollutants and Protein Destabilization in Lung Cancer: Anticancer Drug Strategies for Structural StabilityReza Rasoolzadeh, Homa Faraji, Leonardo Baptista, et al.

Physical Chemistry Chemical Physics : PCCP|March 18, 2016

Ion transport in polycarbonate based solid polymer electrolytes: experimental and computational investigationsBing Sun, Jonas Mindemark, Evgeny V Morozov, et al.

Physical Chemistry Chemical Physics : PCCP|September 12, 2025

Photophysical, thermodynamic and molecular docking studies on the comparative binding interaction of biosynthesized silver nanoparticles with homologous serum proteins: a comprehensive analysis of the interaction mechanisms at both the molecular and nanoscale levelsAmar Ghosh, Himal Das, Murugesan Panneerselvam, et al.

ACS Omega|March 10, 2025

Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based CompoundsGloria Castañeda-Valencia, Lucas F Gama, Murugesan Panneerselvam, et al.

ACS Omega|December 1, 2025

Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical ApplicationsMurugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Singaravel Nathiya, et al.

Journal of Molecular Modeling|October 12, 2022

Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO<sub>2</sub>: a DFT studyRafael R C Mancera, Viviane S Vaiss, Oliver E E Espino, et al.

ACS Polymers Au|February 16, 2026

Solvation-Driven Self-Assembly of Polyetheramine-Epoxide Gels: Insights from Molecular SimulationsRenato P Orenha, Eduardo F Molina, Felipe B Alves, et al.

The Journal of Chemical Physics|August 3, 2021

The structure of CO<sub>2</sub> and CH<sub>4</sub> at the interface of a poly(urethane urea) oligomer model from the microscopic point of viewFlavia Cristina Assis Silva, Tuanan da Costa Lourenço, David van der Spoel, et al.

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