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List of works by Leticia González

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies

scientific article published on 20 June 2017

9D nonadiabatic quantum dynamics through a four-state conical intersection: Investigating the homolysis of the O–O bond in anthracene-9,10-endoperoxide ⬇️

scientific article published on December 14, 2012

A Two-Dimensional Wavepacket Study of the Nonadiabatic Dynamics of CH2BrCl

article

A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure

scientific article published on 17 November 2017

A Vanadium(III) Complex with Blue and NIR-II Spin-Flip Luminescence in Solution

scientific article published on 10 April 2020

A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes

article

A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde

article

A redox-neutral synthesis of ketones by coupling of alkenes and amides

scientific article published on 24 May 2019

A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions

scientific article published in May 2006

A theoretical investigation of the feasibility of Tannor-Rice type control: application to selective bond breakage in gas-phase dihalomethanes.

scientific article

A time-dependent picture of the ultrafast deactivation of keto-cytosine including three-state conical intersections.

scientific article published on December 2010

A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities

scientific article published on 08 April 2010

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).

scientific article

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

scientific article published on 14 September 2017

Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine

scientific article published on 8 February 2017

Active and silent chromophore isoforms for phytochrome Pr photoisomerization: An alternative evolutionary strategy to optimize photoreaction quantum yields

scientific article published on January 2014

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

scientific article published on 01 January 2007

An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy

scientific article published on 7 December 2012

An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: the case of 6-thioguanine

scientific article published on 16 January 2012

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

scientific article published in May 2014

Annulated dinuclear metal-free and Zn(II) phthalocyanines: photophysical studies and quantum mechanical calculations

scientific article published on 26 June 2008

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.

scientific article published on 9 November 2018

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

scientific article published on 8 August 2017

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

scientific article published on 01 May 2014

Biological evaluation of novel thiomaltol-based organometallic complexes as topoisomerase IIα inhibitors

scientific article published on 19 March 2020

CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex

scientific article published on 04 June 2020

Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.

scientific article published in March 2016

Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps

scientific article published in July 2016

Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses

scientific article

Correction to “SHARC – Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings” [J. Chem. Theory Comput.2011, 7, 1253–1258]

article

Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable

scientific article published on 10 May 2019

DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics

scientific article published on 01 April 2019

Deciphering the reaction dynamics underlying optimal control laser fields

scientific article

Design of acidochromic dyes for facile preparation of pH sensor layers

scientific article published on 22 October 2008

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

scientific article published on 3 October 2017

Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics

scientific article published on 3 February 2017

Direct Regioselective Synthesis of Tetrazolium Salts by Activation of Secondary Amides under Mild Conditions

scientific article published on 9 May 2017

Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA

scientific article published on 01 August 2019

Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative

scientific article

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme

scientific article published on 02 July 2018

Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands

scientific article published on 06 March 2020

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

scientific article published on 13 June 2017

Electronic states of o-nitrobenzaldehyde: a combined experimental and theoretical study

scientific article published on 21 May 2008

Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics

scientific article published on 18 November 2020

Excitation of nucleobases from a computational perspective II: dynamics ⬇️

scientific article published on January 2015

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects

scientific article published on 6 October 2017

Exciton Localization on Ru-Based Photosensitizers Induced by Binding to Lipid Membranes.

scientific article published on 24 January 2018

Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH(2)BrI(+).

scientific article published on 29 September 2010

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

scientific article published on 11 October 2012

Few-cycle laser pulses to obtain spatial separation of OHF- dissociation products

scientific article

Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

scientific article published on 01 July 2019

From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters

scientific article published on 16 September 2019

Functional materials: making the world go round

scientific article published on 01 May 2019

Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

article

H-abstraction is more efficient than cis–trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study

scientific article published on 18 October 2011

Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses

scientific article published on 01 December 2019

Insights into the deactivation of 5-bromouracil after ultraviolet excitation ⬇️

scientific article published in April 2017

Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer

scientific article published on 01 September 2020

Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

scientific article published on 23 August 2018

Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study

scientific article published on 31 August 2017

Kinetic model for the thermal rearrangement of cis- and trans-pinane

scientific article published on 6 June 2008

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

scientific article published on 14 November 2017

Machine learning enables long time scale molecular photodynamics simulations

scientific article published on 05 August 2019

Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles

scientific article published on 13 July 2017

Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach

scientific article published on 16 August 2010

Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses.

scientific article

Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences.

scientific article published on 3 April 2014

N-heterocyclic donor- and acceptor-type ligands based on 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes

scientific article published in June 2010

N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations

scientific article published on 07 June 2013

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

article

Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields.

scientific article

Nonadiabatic dynamics: The SHARC approach

scientific article published on 09 May 2018

Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry

scientific article published in 2013

Nuclear magnetic resonance and ab initio studies of small complexes formed between water and pyridine derivatives in solid and liquid phases.

scientific article

On the Location of Conical Intersections in CH2BrCl Using MS-CASPT2 Methods

scientific article published on 01 August 2006

On the light-driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran

scientific article published on September 2010

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD.

scientific article published on 9 November 2005

Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers

scientific article published on 15 May 2020

Ortho-Nitrobenzaldehyde 1:1 Water Complexes. The Influence of Solute Water Interactions in the Vertical Excited Spectrum

scientific article published in 2008

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

scientific article published on 01 August 2014

Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes

scientific article

Photochemical behavior of (bisphosphane)(η(2)-tolane)Pt(0) complexes. Part B: An insight from DFT calculations.

scientific article published on 10 September 2010

Photochemical behavior of (diphosphine)(η(2)-tolane)Pt(0) complexes. Part A: Experimental considerations in solution and in the solid state

scientific article published on 7 September 2010

Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study

scientific article published in November 2006

Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil ⬇️

scientific article published in February 2016

Progress and challenges in the calculation of electronic excited states.

scientific article published on 16 September 2011

Protonation effects on the resonance Raman properties of a novel (terpyridine)Ru(4H-imidazole) complex: an experimental and theoretical case study

scientific article published on 26 July 2011

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

scientific article published on 11 June 2021

Quantum chemical investigation of the thermal rearrangement of cis- and trans-pinane

scientific article published on 8 June 2010

Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR+UV laser pulses

scientific article

RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex

scientific article published on 05 December 2011

Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate

scientific article published on 01 August 2019

Real-time tracking of phytochrome's orientational changes during Pr photoisomerization

scientific article published on 13 January 2012

Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States

scientific article published on 06 February 2020

Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohexylidene

scientific article

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.

scientific article published on 29 March 2011

Selective carbon-carbon bond cleavage of 2,2'-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in the solid state

scientific article published on 20 February 2008

Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block.

scientific article published on 14 February 2017

Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy

scientific article published on 27 July 2018

Simplified State Interaction for Matrix Product State Wave Functions

scientific article published on 03 December 2021

Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory

scientific article published on 15 October 2010

Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine

scientific article published on 25 July 2013

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

scientific article

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

scientific article published on 09 March 2018

Solvent reorganization triggers photo-induced solvated electron generation in phenol

scientific article published on 19 December 2018

Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study.

scientific article published on 9 March 2011

Spontaneous Self-Ionization in the Gas Phase: A Theoretical Prediction

scientific article published on 01 July 2001

Stark Control of a Chiral Fluoroethylene Derivative ⬇️

scientific article published on November 9, 2011

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

scientific article published on 07 August 2019

Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine mispairs: an ab initio study

scientific article published in November 2007

Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(eta2-tolane)Pt0 complexes. A TD-DFT study.

scientific article

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

scientific article published in November 2017

The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene

scientific article published on 01 February 2019

The IPEA dilemma in CASPT2.

scientific article published on 26 September 2016

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

scientific article published on 14 May 2019

The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.

scientific article published on 29 January 2018

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

scientific article published in 2023

The Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational Study

article

The Reactivity and Stability of Polyoxometalate Water Oxidation Electrocatalysts

scientific article published on 31 December 2019

The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory

scientific article

The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory

scientific article published on 27 November 2020

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex

scientific article published on 21 April 2014

Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra

scientific article published on 01 September 2008

Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: basics and application to optimal control theory

scientific article

Thermochemistry and UV Spectroscopy of Alkyl Peroxynitrates

scientific article published on 01 September 2010

Thymine relaxation after UV irradiation: the role of tautomerization and pi-sigma* states.

scientific article published on 13 March 2009

Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2.

scientific article

Tribute to Jörn Manz ⬇️

scientific article published on November 26, 2012

Tribute to Manuel Yáñez and Otilia Mó

scientific article published on 01 July 2018

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

scientific article

Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde

scientific article published on 06 May 2011

Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution

scientific article published on 27 September 2019

Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles

scientific article published on 12 November 2019

Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a meta-selective rearrangement.

scientific article published on 10 April 2018

Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity

scientific article published on 08 June 2020

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

article

Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines

scientific article published in Scientific Reports

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