Lista de obras - Ignacio Fdez Galván - Dominio Público Uruguay

A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

scholarly article in RSC Advances, vol. 7 no. 28, 2017

A new QM/MM method oriented to the study of ionic liquids

artículo científico publicado en 2015

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

Accelerating QM/MM Calculations by Using the Mean Field Approximation

article published in 2015

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

An ASEP/MD study of liquid chloroform

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

artículo científico publicado en 2016

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

artículo científico publicado en 2018

Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

scientific article published on 01 February 2020

Dynamical Insights into the Decomposition of 1,2-Dioxetane

artículo científico publicado en 2017

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

scientific article published on 01 July 2020

Framework-based design of a new all-purpose molecular simulation application: the Adun simulator

artículo científico publicado en 2005

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

artículo científico publicado en 2017

How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry

scientific article published on 21 December 2018

Improving the efficiency of the NEB reaction path finding algorithm

artículo científico publicado en 2008

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

scholarly article by Francesco Aquilante et al published 2 February 2017 in Molecular Physics

Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

scholarly article by Aurora Muñoz Losa et al published July 2007 in Chemical Physics Letters

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

artículo científico publicado en 2017

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

artículo científico publicado en 2015

Molecular and Electronic Structure of Re2Br4(PMe3)4.

artículo científico publicado en 2016

Non-radiative decay and fragmentation in water molecules after 1a1 -14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

artículo científico publicado en 2020

On the absorption properties of the excited states of DMABN

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

artículo científico publicado en 2017

Regularized CASPT2: an Intruder-State-Free Approach

artículo científico publicado en 2022

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

artículo científico publicado en 2020

Retinal models: comparison of electronic absorption spectra in the gas phase and in methanol solution

artículo científico publicado en 2008

S0→ S3transition in recombination products of photodissociated dihalomethanes

Simultaneous Solvent and Counterion Effects on the Absorption Properties of a Model of the Rhodopsin Chromophore

artículo científico publicado en 2013

Solvatochromic Shifts on Absorption and Fluorescence Bands of N,N-Dimethylaniline

artículo científico publicado en 2009

Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

artículo científico publicado en 2013

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

The enamine intermediate may not be universal to thiamine catalysis

artículo científico publicado en 2007

Theoretical Study of Liquid Hydrogen Fluoride. Application of the Averaged Solvent Electrostatic Potential/Molecular Dynamics Method

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

articulo cientifico

Theoretical study of the role of solvent Stark effect in electron transitions

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems

article by Kjell Jorner et al published 2017 in Journal of Materials Chemistry A

Lista de obras de Ignacio Fdez Galván

A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

A new QM/MM method oriented to the study of ionic liquids

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

An ASEP/MD study of liquid chloroform

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

Dynamical Insights into the Decomposition of 1,2-Dioxetane

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

Framework-based design of a new all-purpose molecular simulation application: the Adun simulator

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry

Improving the efficiency of the NEB reaction path finding algorithm

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

Modern quantum chemistry with [Open]Molcas

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Molecular and Electronic Structure of Re2Br4(PMe3)4.

Non-radiative decay and fragmentation in water molecules after 1a1 -14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

On the absorption properties of the excited states of DMABN

OpenMolcas: From Source Code to Insight

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Regularized CASPT2: an Intruder-State-Free Approach

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Retinal models: comparison of electronic absorption spectra in the gas phase and in methanol solution

S0→ S3transition in recombination products of photodissociated dihalomethanes

Simultaneous Solvent and Counterion Effects on the Absorption Properties of a Model of the Rhodopsin Chromophore

Solvatochromic Shifts on Absorption and Fluorescence Bands of N,N-Dimethylaniline

Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The enamine intermediate may not be universal to thiamine catalysis

Theoretical Study of Liquid Hydrogen Fluoride. Application of the Averaged Solvent Electrostatic Potential/Molecular Dynamics Method

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Theoretical study of the role of solvent Stark effect in electron transitions

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems

Use of the Average Solvent Potential Approach in the Study of Solvent Effects