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Computational nanochemistry study of the molecular structure and properties of ethambutol

Salgado, Guillermo; Ruiz, Samuel; Gerli, Lorena; Flores, Norma; Favila, Alejandra; Glossman, Daniel (Springer, 2015)

Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations

Brasca, Romina; Romero, Marcelo Ariel; Goicoechea, Hector Casimiro; Kelterer, Anne Marie; Fabian, Walter M. F. (Elsevier, 2013-06)

In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a ...

Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environmentsOptical properties and aggregation of 1-N-methylamino-4’-nitroazobenzene in various environments

Carreón-Castro, M. del P.; Gutiérrez Nava, M.; Morales Saavedra, O. G.; Reyna González, J. M.; Rivera, E. (Revista Mexicana de Física, 2009)

Study of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra

Universidade Estadual Paulista (UNESP); Universidade Estadual de Campinas (UNICAMP) (Brazilian Chemical Soc, 2016-01-01)

In this work, a theoretical study was carried out to investigate the electronic structures of the deprotonated form of phenylbutazone. Considering a relaxed PES scan from three selected dihedral angles (delta(1), delta(2), ...

Electron-donor substituents on the dppz-based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

Dreyse, Paulina; Santander-Nelli, Mireya; Zamorano, David; Rosales, Luis; Sanhueza, Luis (WILEY, 2020)

TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines

Cooke, María Victoria; Malvacio, Ivana; Peláez, Walter José; Pepino, Ana Julieta; Mazzieri, Maria Rosa; Argüello, Gustavo Alejandro (Royal Society of Chemistry, 2015-03-04)

A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conformational study of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinoline (BSTHQs) derivatives have been carried out using the TD-DFT ...

An experimental and TD-DFT theoretical study on the photophysical properties of Methylene Violet Bernthsen

Jara, Gabriel Ernesto; Solis, Claudia Alejandra; Gsponer, Natalia Soledad; Torres, Juan Jose; Glusko, Carlos Abel; Previtali, Carlos Mario; Pierini, Adriana Beatriz; Vera, Domingo Mariano Adolfo; Chesta, Carlos Alberto; Montejano, Hernan Alfredo (Elsevier, 2014-07)

We revisited the photophysics the Methylene Violet (MV) Bernthsen dye in aprotic solvents to rationalize both its peculiar solvatochromism, which cannot be explained by the standard solvatochromic empirical models, and the ...

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene

Unknown author (WILEY-BLACKWELL, 2012)

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene

Unknown author (WILEY-BLACKWELL, 2012)

PHOTOREDUCTION OF OXOISOAPORPHINES BY AMINES: LASER FLASH AND STEADY-STATE PHOTOLYSIS, PULSE RADIOLYSIS, AND TD-DFT STUDIES

Unknown author (AMER CHEMICAL SOC, 2009)

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Computational nanochemistry study of the molecular structure and properties of ethambutol

Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations

Optical properties and aggregation of 1-N-methylamino-4-nitroazobezene in various environmentsOptical properties and aggregation of 1-N-methylamino-4’-nitroazobenzene in various environments

Study of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra

Electron-donor substituents on the dppz-based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines

An experimental and TD-DFT theoretical study on the photophysical properties of Methylene Violet Bernthsen

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene

PHOTOREDUCTION OF OXOISOAPORPHINES BY AMINES: LASER FLASH AND STEADY-STATE PHOTOLYSIS, PULSE RADIOLYSIS, AND TD-DFT STUDIES