Lista de obras -

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

artículo científico publicado en 2016

A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH 2 OO and CH 3 CHOO

artículo científico publicado en 2021

A direct dynamics study of the exotic photochemistry of the simplest Criegee intermediate, CH 2 OO

artículo científico publicado en 2022

Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

artículo científico publicado en 2014

Affordable Setup for Studying Photochemistry in Action in Undergraduate Teaching Laboratories: Principles and Applications

artículo científico publicado en 2020

An exploration of the reactivity of singlet oxygen with biomolecular constituents

artículo científico publicado en 2016

Comparative study of methodologies for calculating metastable states of small to medium-sized molecules

scientific article published on 01 December 2019

Comparing the Excited State Dynamics of CH 2 OO, the Simplest Criegee Intermediate, Following Vertical versus Adiabatic Excitation

artículo científico publicado en 2022

Competing 1πσ* mediated dynamics in mequinol: O-H versus O-CH3 photodissociation pathways.

artículo científico publicado en 2012

Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with 'universal' detection

artículo científico publicado en 2015

Electron-induced origins of prebiotic building blocks of sugars: mechanism of self-reactions of a methanol anion dimer

artículo científico publicado en 2018

Electronic Absorption Spectroscopy and Photochemistry of Criegee Intermediates

artículo científico publicado en 2022

Excited-State Deactivation of Adenine by Electron-Driven Proton-Transfer Reactions in Adenine-Water Clusters: A Computational Study

artículo científico publicado en 2016

Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry

artículo científico publicado en 2019

Exploring quantum phenomena and vibrational control in σ* mediated photochemistry

Exploring the Dynamics of the Photoinduced Ring-Opening of Heterocyclic Molecules

artículo científico publicado en 2017

Extreme population inversion in the fragments formed by UV photoinduced S-H bond fission in 2-thiophenethiol

artículo científico publicado en 2016

First Step toward a Universal Fluorescent Probe: Unravelling the Photodynamics of an Amino-Maleimide Fluorophore.

artículo científico publicado en 2017

Fragmentation dynamics of the ethyl bromide and ethyl iodide cations: a velocity-map imaging study

artículo científico publicado en 2014

Hydrogen-Deuterium Exchange in Basic Near-Critical and Supercritical Media: An Experimental and Theoretical Study

artículo científico publicado en 2020

Light induced damage and repair in nucleic acids and proteins: general discussion

artículo científico publicado en 2018

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine-Water Complex.

artículo científico publicado en 2017

Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation

artículo científico publicado en 2017

Mechanisms of photoreactivity in hydrogen-bonded adenine-H2O complexes

artículo científico publicado en 2019

Mechanistic insights into excited state intramolecular proton transfer in isolated and metal chelated supramolecular chemosensors

artículo científico publicado en 2016

Mechanistic insights into photoinduced damage of DNA and RNA nucleobases in the gas phase and in bulk solution.

artículo científico publicado en 2018

Modeling the Conformer-Dependent Electronic Absorption Spectra and Photolysis Rates of Methyl Vinyl Ketone Oxide and Methacrolein Oxide

artículo científico publicado en 2022

Modeling the Ground- and Excited-State Unimolecular Decay of the Simplest Fluorinated Criegee Intermediate, HFCOO, Formed from the Ozonolysis of Hydrofluoroolefin Refrigerants

artículo científico publicado en 2023

Near ultraviolet photochemistry of 2-bromo- and 2-iodothiophene: Revealing photoinduced ring opening in the gas phase?

artículo científico publicado en 2015

Origins of Photodamage in Pheomelanin Constituents: Photochemistry of 4-Hydroxybenzothiazole.

artículo científico publicado en 2018

Oxidative Addition of Singlet Oxygen to Model Building Blocks of the Aerucyclamide A Peptide: A First-Principles Approach

artículo científico publicado en 2020

O–H bond fission in 4-substituted phenols: S1 state predissociation viewed in a Hammett-like framework

Photocatalytic Water Splitting with the Acridine Chromophore: A Computational Study.

artículo científico publicado en 2015

Photodissociation Dynamics of CH 2 OO on Multiple Potential Energy Surfaces: Experiment and Theory

artículo científico publicado en 2021

Photodissociation dynamics of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis

artículo científico publicado en 2021

Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations.

artículo científico publicado en 2017

Photofragment Translational Spectroscopy Studies of H Atom Loss Following Ultraviolet Photoexcitation of Methimazole in the Gas Phase

artículo científico publicado en 2018

Photofragmentation Dynamics in Solution Probed by Transient IR Absorption Spectroscopy: πσ*-Mediated Bond Cleavage in p-Methylthiophenol and p-Methylthioanisole.

artículo científico publicado en 2012

Photofragmentation dynamics of N,N-dimethylformamide following excitation at 193 nm.

artículo científico publicado en 2017

Photoinduced C-H bond fission in prototypical organic molecules and radicals

artículo científico publicado en 2019

Photoinduced water splitting via benzoquinone and semiquinone sensitisation

artículo científico publicado en 2015

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents.

artículo científico publicado en 2017

Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System

artículo científico publicado en 2021

Probing the Ultrafast Energy Dissipation Mechanism of the Sunscreen Oxybenzone after UVA Irradiation

artículo científico publicado en 2015

Quantifying rival bond fission probabilities following photoexcitation: C-S bond fission in t-butylmethylsulfide

scientific article published on 23 April 2019

Role of Electron-Driven Proton-Transfer Processes in the Ultrafast Deactivation of Photoexcited Anionic 8-oxoGuanine-Adenine and 8-oxoGuanine-Cytosine Base Pairs

artículo científico publicado en 2017

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

artículo científico publicado en 2022

Solvent induced conformer specific photochemistry of guaiacol

artículo científico publicado en 2014

Structure, DFT Calculations, and Magnetic Characterization of Coordination Polymers of Bridged Dicyanamido-Metal(II) Complexes

scholarly article

Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols

article

The Role of Norrish Type-I Chemistry in Photoactive Drugs: An Study of a Cyclopropenone-Enediyne Drug Precursor

artículo científico publicado en 2020

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects.

artículo científico publicado en 2017

Theoretical insights into the photo-protective mechanisms of natural biological sunscreens: building blocks of eumelanin and pheomelanin

artículo científico publicado en 2016

Toolbox of Nonmetallocene Lanthanides: Multifunctional Catalysts in Group-Transfer Polymerization

artículo científico publicado en 2017

Towards Understanding Photodegradation Pathways in Lignins: The Role of Intramolecular Hydrogen Bonding in Excited States

artículo científico publicado en 2014

Tuning photochemistry: substituent effects on πσ* state mediated bond fission in thioanisoles

scientific article published on 02 June 2015

UV Photodissociation of Pyrroles: Symmetry and Substituent Effects

scientific article published on 15 July 2013

Ultrafast excited-state dynamics of 2,4-dimethylpyrrole

artículo científico publicado en 2014

Ultraviolet photodissociation of gas-phase transition metal complexes: dicarbonylcyclopentadienyliodoiron(II)

artículo científico publicado en 2020

Lista de obras de

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH 2 OO and CH 3 CHOO

A direct dynamics study of the exotic photochemistry of the simplest Criegee intermediate, CH 2 OO

Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

Affordable Setup for Studying Photochemistry in Action in Undergraduate Teaching Laboratories: Principles and Applications

An exploration of the reactivity of singlet oxygen with biomolecular constituents

Comparative study of methodologies for calculating metastable states of small to medium-sized molecules

Comparing the Excited State Dynamics of CH 2 OO, the Simplest Criegee Intermediate, Following Vertical versus Adiabatic Excitation

Competing 1πσ* mediated dynamics in mequinol: O-H versus O-CH3 photodissociation pathways.

Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with 'universal' detection

Electron-induced origins of prebiotic building blocks of sugars: mechanism of self-reactions of a methanol anion dimer

Electronic Absorption Spectroscopy and Photochemistry of Criegee Intermediates

Excited-State Deactivation of Adenine by Electron-Driven Proton-Transfer Reactions in Adenine-Water Clusters: A Computational Study

Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry

Exploring quantum phenomena and vibrational control in σ* mediated photochemistry

Exploring the Dynamics of the Photoinduced Ring-Opening of Heterocyclic Molecules

Extreme population inversion in the fragments formed by UV photoinduced S-H bond fission in 2-thiophenethiol

First Step toward a Universal Fluorescent Probe: Unravelling the Photodynamics of an Amino-Maleimide Fluorophore.

Fragmentation dynamics of the ethyl bromide and ethyl iodide cations: a velocity-map imaging study

Hydrogen-Deuterium Exchange in Basic Near-Critical and Supercritical Media: An Experimental and Theoretical Study

Light induced damage and repair in nucleic acids and proteins: general discussion

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine-Water Complex.

Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation

Mechanisms of photoreactivity in hydrogen-bonded adenine-H2O complexes

Mechanistic insights into excited state intramolecular proton transfer in isolated and metal chelated supramolecular chemosensors

Mechanistic insights into photoinduced damage of DNA and RNA nucleobases in the gas phase and in bulk solution.

Modeling the Conformer-Dependent Electronic Absorption Spectra and Photolysis Rates of Methyl Vinyl Ketone Oxide and Methacrolein Oxide

Modeling the Ground- and Excited-State Unimolecular Decay of the Simplest Fluorinated Criegee Intermediate, HFCOO, Formed from the Ozonolysis of Hydrofluoroolefin Refrigerants

Near ultraviolet photochemistry of 2-bromo- and 2-iodothiophene: Revealing photoinduced ring opening in the gas phase?

Origins of Photodamage in Pheomelanin Constituents: Photochemistry of 4-Hydroxybenzothiazole.

Oxidative Addition of Singlet Oxygen to Model Building Blocks of the Aerucyclamide A Peptide: A First-Principles Approach

O–H bond fission in 4-substituted phenols: S1 state predissociation viewed in a Hammett-like framework

Photocatalytic Water Splitting with the Acridine Chromophore: A Computational Study.

Photodissociation Dynamics of CH 2 OO on Multiple Potential Energy Surfaces: Experiment and Theory

Photodissociation dynamics of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis

Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations.

Photofragment Translational Spectroscopy Studies of H Atom Loss Following Ultraviolet Photoexcitation of Methimazole in the Gas Phase

Photofragmentation Dynamics in Solution Probed by Transient IR Absorption Spectroscopy: πσ*-Mediated Bond Cleavage in p-Methylthiophenol and p-Methylthioanisole.

Photofragmentation dynamics of N,N-dimethylformamide following excitation at 193 nm.

Photoinduced C-H bond fission in prototypical organic molecules and radicals

Photoinduced water splitting via benzoquinone and semiquinone sensitisation

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents.

Photoprotective Properties of Eumelanin: Computational Insights into the Photophysics of a Catechol:Quinone Heterodimer Model System

Probing the Ultrafast Energy Dissipation Mechanism of the Sunscreen Oxybenzone after UVA Irradiation

Quantifying rival bond fission probabilities following photoexcitation: C-S bond fission in t-butylmethylsulfide

Role of Electron-Driven Proton-Transfer Processes in the Ultrafast Deactivation of Photoexcited Anionic 8-oxoGuanine-Adenine and 8-oxoGuanine-Cytosine Base Pairs

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

Solvent induced conformer specific photochemistry of guaiacol

Structure, DFT Calculations, and Magnetic Characterization of Coordination Polymers of Bridged Dicyanamido-Metal(II) Complexes

Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols

The Role of Norrish Type-I Chemistry in Photoactive Drugs: An Study of a Cyclopropenone-Enediyne Drug Precursor

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects.

Theoretical insights into the photo-protective mechanisms of natural biological sunscreens: building blocks of eumelanin and pheomelanin

Toolbox of Nonmetallocene Lanthanides: Multifunctional Catalysts in Group-Transfer Polymerization

Towards Understanding Photodegradation Pathways in Lignins: The Role of Intramolecular Hydrogen Bonding in Excited States

Tuning photochemistry: substituent effects on πσ* state mediated bond fission in thioanisoles

UV Photodissociation of Pyrroles: Symmetry and Substituent Effects

Ultrafast excited-state dynamics of 2,4-dimethylpyrrole

Ultraviolet photodissociation of gas-phase transition metal complexes: dicarbonylcyclopentadienyliodoiron(II)