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Journal of the American Chemical Society|November 13, 2013
Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap systemItamar Borges, Adélia J A Aquino, Andreas Köhn, et al.Physical Chemistry Chemical Physics : PCCP|December 21, 2018
Dynamics of benzene excimer formation from the parallel-displaced dimerThiago Messias Cardozo, Andre Pessoa Galliez, Itamar Borges, et al.Physical Chemistry Chemical Physics : PCCP|January 18, 2018
Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H<sup>+</sup>)<sub>2</sub> and TLK(H<sup>+</sup>)<sub>2</sub> fragmentation dynamics, and with thermal simulationsZahra Homayoon, Veronica Macaluso, Ana Martin-Somer, et al.Journal of Molecular Modeling|January 6, 2025
DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellantsNathália M P Rosa, Matheus Máximo-Canadas, João Luís do Nascimento Mossri, et al.Chemico-Biological Interactions|July 13, 2023
Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agentsLeandro A Vieira, Joyce S F D Almeida, Martijn C De Koning, et al.The Journal of Chemical Physics|October 22, 2022
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited statesGabriel Braun, Itamar Borges, Adélia J A Aquino, et al.Journal of Computational Chemistry|August 28, 2023
A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituentsItamar Borges, Roberta M P O Guimarães, Gabriel Monteiro-de-Castro, et al.Physical Review. E|November 18, 2025
Consistent set of thermophysical properties of methane curated with machine learningMatheus Máximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, et al.The Journal of Chemical Physics|April 10, 2020
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistryHans Lischka, Ron Shepard, Thomas Müller, et al.Pageof 4