Lista de obras -

Carbonyl Stretch as a Franck-Condon Active Mode and Driving Force for Excited-State Decay of 8-Methoxy-4-methyl-2H-benzo[g]chromen-2-one from nπ* State

artículo científico publicado en 2020

Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

scientific article published on 01 May 2015

Does the wavelength dependent photoisomerization process of the p‑coumaric acid come out from the electronic state dependent pathways?

scientific article published on 05 December 2018

Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations.

artículo científico publicado en 2016

Experimental and theoretical study of the rotational reorientation dynamics of 7-aminocoumarin derivatives in polar solvents: hydrogen-bonding effects.

artículo científico publicado en 2009

New Insight into the Photoisomerization Process of the Salicylidene Methylamine under Vacuum

artículo científico publicado en 2016

New excited-state proton transfer mechanisms for 1,8-dihydroxydibenzo[a,h]phenazine

artículo científico publicado en 2015

New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT

artículo científico publicado en 2018

Nitrosation of malononitrile by HONO, ClNO and N₂O₃: a theoretical study

artículo científico publicado en 2010

On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations.

artículo científico publicado en 2017

Photoisomerization mechanism of 1,1'-dimethyl-2,2'-pyridocyanine in the gas phase and in solution.

artículo científico publicado en 2014

Reaction Mechanism of 3,4-Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime.

artículo científico publicado en 2015

Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states.

artículo científico publicado en 2009

Significant effects of vibrational excitation of reactant in K + H2 → H + KH reaction based on a new neural network potential energy surface

scientific article published on 01 August 2018

Solvent effects on 3-keto-1H-pyrido[3,2,1-kl]phenothiazine fluorescence in polar and protic solvents

artículo científico publicado en 2011

Synthesis and Characterization of Phenothiazine-Based Platinum(II)-Acetylide Photosensitizers for Efficient Dye-Sensitized Solar Cells

artículo científico publicado en 2015

The photoinduced isomerization mechanism of the 2-(1-(methylimino)methyl)-6-chlorophenol (SMAC): Nonadiabatic surface hopping dynamics simulations

artículo científico publicado en 2018

The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theory

scientific article published on 19 November 2013

Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials

scientific article published on 07 April 2020

Unraveling the Mechanism of cyclo-N5- Production through Selective C-N Bond Cleavage of Arylpentazole with Ferrous Bisglycinate and m-Chloroperbenzonic Acid: A Theoretical Perspective

artículo científico publicado en 2020

Lista de obras de

Carbonyl Stretch as a Franck-Condon Active Mode and Driving Force for Excited-State Decay of 8-Methoxy-4-methyl-2<i>H</i>-benzo[<i>g</i>]chromen-2-one from <i>n</i>π* State

Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Does the wavelength dependent photoisomerization process of the p‑coumaric acid come out from the electronic state dependent pathways?

Effect of Methylation on the Photodynamical Behavior of Arylazoimidazoles: New Insight from Theoretical ab Initio Potential Energy Calculations and Molecular Dynamics Simulations.

Experimental and theoretical study of the rotational reorientation dynamics of 7-aminocoumarin derivatives in polar solvents: hydrogen-bonding effects.

New Insight into the Photoisomerization Process of the Salicylidene Methylamine under Vacuum

New excited-state proton transfer mechanisms for 1,8-dihydroxydibenzo[a,h]phenazine

New insights into the sensing mechanism of a phosphonate pyrene chemosensor for TNT

Nitrosation of malononitrile by HONO, ClNO and N₂O₃: a theoretical study

On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations.

Photoisomerization mechanism of 1,1'-dimethyl-2,2'-pyridocyanine in the gas phase and in solution.

Reaction Mechanism of 3,4-Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime.

Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states.

Significant effects of vibrational excitation of reactant in K + H2 → H + KH reaction based on a new neural network potential energy surface

Solvent effects on 3-keto-1H-pyrido[3,2,1-kl]phenothiazine fluorescence in polar and protic solvents

Synthesis and Characterization of Phenothiazine-Based Platinum(II)-Acetylide Photosensitizers for Efficient Dye-Sensitized Solar Cells

The photoinduced isomerization mechanism of the 2-(1-(methylimino)methyl)-6-chlorophenol (SMAC): Nonadiabatic surface hopping dynamics simulations

The photoisomerization of 11-cis-retinal protonated Schiff base in gas phase: insight from spin-flip density functional theory

Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials

Unraveling the Mechanism of cyclo-N5- Production through Selective C-N Bond Cleavage of Arylpentazole with Ferrous Bisglycinate and m-Chloroperbenzonic Acid: A Theoretical Perspective