Leticia González theoretical chemist
González, Leticia, 1971-
VIAF ID: 6146332809318731345 (Personal)
Permalink: http://viaf.org/viaf/6146332809318731345
Preferred Forms
4xx's: Alternate Name Forms (20)
5xx's: Related Names (6)
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Freie Universität Berlin
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https://d-nb.info/standards/elementset/gnd#affiliation
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Affiliation
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Friedrich-Schiller-Universität Jena
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https://d-nb.info/standards/elementset/gnd#affiliation
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Affiliation
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Madrid
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https://d-nb.info/standards/elementset/gnd#placeOfBirth
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Universidad Autónoma de Madrid
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https://d-nb.info/standards/elementset/gnd#affiliation
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Affiliation
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Universität Wien
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Institut für Theoretische Chemie
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https://d-nb.info/standards/elementset/gnd#affiliation
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Affiliation
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Wien
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https://d-nb.info/standards/elementset/gnd#placeOfActivity
Works
| Title | Sources |
|---|---|
| From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters |
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| Functional materials: making the world go round |
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| Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics |
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| The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry |
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| H-abstraction is more efficient than cis–trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study |
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| Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses |
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| The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde |
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| Insights into the deactivation of 5-bromouracil after ultraviolet excitation |
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| Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer |
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| Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene |
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| Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study |
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| The IPEA dilemma in CASPT2. |
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| Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study |
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| Machine learning enables long time scale molecular photodynamics simulations |
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| The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene. |
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| Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach |
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| Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles |
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| Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. |
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| Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences. |
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| N-heterocyclic donor- and acceptor-type ligands based on 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes |
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| N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations |
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| A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde |
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| Nuclear magnetic resonance and ab initio studies of small complexes formed between water and pyridine derivatives in solid and liquid phases. |
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| Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry |
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| On the light-driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran |
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| On the Location of Conical Intersections in CH2BrCl Using MS-CASPT2 Methods |
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| OpenMolcas: From Source Code to Insight |
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| The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry |
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| Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD. |
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| Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers |
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| Ortho-Nitrobenzaldehyde 1:1 Water Complexes. The Influence of Solute Water Interactions in the Vertical Excited Spectrum |
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| Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods |
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| Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes |
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| Photochemical behavior of (diphosphine)(η(2)-tolane)Pt(0) complexes. Part A: Experimental considerations in solution and in the solid state |
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| Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study |
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| Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil. |
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| Progress and challenges in the calculation of electronic excited states. |
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| Protonation effects on the resonance Raman properties of a novel (terpyridine)Ru(4H-imidazole) complex: an experimental and theoretical case study |
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| QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach |
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| Quantum chemical investigation of the thermal rearrangement of cis- and trans-pinane |
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| Quantum chemistry and dynamics of excited states : methods and applications |
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| Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR+UV laser pulses |
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| The Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational Study |
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| RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex |
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| Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate |
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| The Reactivity and Stability of Polyoxometalate Water Oxidation Electrocatalysts |
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| Real-time tracking of phytochrome's orientational changes during Pr photoisomerization |
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| A redox-neutral synthesis of ketones by coupling of alkenes and amides |
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| Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States |
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| Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohexylidene |
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| Selective carbon-carbon bond cleavage of 2,2'-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in the solid state. |
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| Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block. |
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| SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. |
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| Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy |
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| Simplified State Interaction for Matrix Product State Wave Functions |
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| Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory |
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| Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine |
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| Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models |
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| Solvent reorganization triggers photo-induced solvated electron generation in phenol |
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| Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study. |
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| Spontaneous Self-Ionization in the Gas Phase: A Theoretical Prediction |
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| Stark control of a chiral fluoroethylene derivative |
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| Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes |
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| Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine mispairs: an ab initio study. |
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| Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(eta2-tolane)Pt0 complexes. A TD-DFT study. |
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| A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions. |
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| Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra |
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| A theoretical investigation of the feasibility of Tannor-Rice type control: application to selective bond breakage in gas-phase dihalomethanes. |
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| Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex |
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| Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: basics and application to optimal control theory |
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| Thermochemistry and UV Spectroscopy of Alkyl Peroxynitrates |
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| Thymine relaxation after UV irradiation: the role of tautomerization and pi-sigma* states. |
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| A time-dependent picture of the ultrafast deactivation of keto-cytosine including three-state conical intersections. |
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| Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2. |
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| Tribute to Manuel Yáñez and Otilia Mó |
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| Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics |
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| Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde |
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| Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution |
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| Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles |
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| Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a meta-selective rearrangement. |
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| Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity |
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| Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene |
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| Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines |
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| A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities |
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