Leticia González
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Theoretical chemist
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Chemistry
Leticia González's Degrees
- Masters Theoretical Chemistry University of Oxford
- Bachelors Chemistry University of Barcelona
Why Is Leticia González Influential?
(Suggest an Edit or Addition)According to Wikipedia, Leticia González Herrero is a theoretical chemist, known for her work on molecular excited states, especially ultrafast dynamics of DNA nucleobases and highly accurate simulations of transition metal complexes.
Leticia González's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- OpenMolcas: From source code to insight. (2019) (421)
- SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. (2011) (348)
- Deciphering the Reaction Dynamics Underlying Optimal Control Laser Fields (2003) (325)
- Progress and challenges in the calculation of electronic excited states. (2012) (309)
- Nonadiabatic dynamics: The SHARC approach (2018) (182)
- Photochemical fate: the first step determines efficiency of H2 formation with a supramolecular photocatalyst. (2010) (148)
- Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine. (2012) (137)
- Phenyl-1H-[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes (2009) (130)
- The origin of efficient triplet state population in sulfur-substituted nucleobases (2016) (122)
- Efficient and Flexible Computation of Many-Electron Wave Function Overlaps (2016) (116)
- A heteroleptic bis(tridentate) ruthenium(II) complex of a click-derived abnormal carbene pincer ligand with potential for photosensitzer application. (2011) (110)
- High level ab initio and density functional theory studies on methanol–water dimers and cyclic methanol(water)2 trimer (1998) (98)
- Cooperative effects in water trimers. The performance of density functional approaches (1996) (95)
- Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture (2016) (94)
- High‐level ab initio versus DFT calculations on (H2O2)2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems (1997) (91)
- Chemo- and Stereoselective Transition-Metal-Free Amination of Amides with Azides (2016) (89)
- An Asymmetric Redox Arylation: Chirality Transfer from Sulfur to Carbon through a Sulfonium [3,3]-Sigmatropic Rearrangement. (2017) (84)
- Selective preparation of enantiomers by laser pulses: quantum model simulation for H2POSH (1999) (82)
- Very strong hydrogen bonds in neutral molecules: The phosphinic acid dimers (1998) (82)
- Density functional theory study on ethanol dimers and cyclic ethanol trimers (1999) (80)
- Analysis and characterization of coordination compounds by resonance Raman spectroscopy (2012) (80)
- Structure–Property Relationship of Red- and Green-Emitting Iridium(III) Complexes with Respect to Their Temperature and Oxygen Sensitivity (2010) (80)
- Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2. (2017) (79)
- Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine. (2013) (79)
- High-Level ab Initio Calculations on the Intramolecular Hydrogen Bond in Thiomalonaldehyde (1997) (78)
- Metal-free intermolecular formal cycloadditions enable an orthogonal access to nitrogen heterocycles (2016) (69)
- Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics (2016) (69)
- A time-dependent picture of the ultrafast deactivation of keto-cytosine including three-state conical intersections. (2010) (67)
- Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics (2014) (66)
- Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. (2016) (66)
- Quantum Chemistry and Dynamics of Excited States (2020) (63)
- An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: the case of 6-thioguanine. (2012) (62)
- 4-Methoxy-1,3-thiazole based donor-acceptor dyes: Characterization, X-ray structure, DFT calculations and test as sensitizers for DSSC (2012) (61)
- Ruthenium(II) photosensitizers of tridentate click-derived cyclometalating ligands: a joint experimental and computational study. (2012) (60)
- Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01600j Click here for additional data fil (2017) (60)
- Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations. (2013) (60)
- Analysis and control of laser induced fragmentation processes in CpMn(CO)3 (2001) (59)
- Molecular Photochemistry: Recent Developments in Theory (2020) (59)
- N-heterocyclic donor- and acceptor-type ligands based on 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes. (2010) (57)
- A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil (2015) (56)
- Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields. (2011) (55)
- Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect (2007) (54)
- Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics. (2016) (54)
- Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives (2015) (54)
- Using computational chemistry to design Ru photosensitizers with directional charge transfer (2015) (53)
- Theoretical spectroscopy and photodynamics of a ruthenium nitrosyl complex. (2014) (52)
- Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex (2015) (50)
- Protonation effects on the resonance Raman properties of a novel (terpyridine)Ru(4H-imidazole) complex: an experimental and theoretical case study. (2011) (48)
- Highly efficient surface hopping dynamics using a linear vibronic coupling model. (2018) (47)
- Ultrafast photoinduced dissipative hydrogen switching dynamics in thioacetylacetone (1999) (47)
- Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA. (2015) (47)
- RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex. (2012) (46)
- From a Racemate to a Pure Enantiomer by Laser Pulses: Quantum Model Simulations for H2POSH (2000) (45)
- Quantum control of molecular handedness in a randomly oriented racemic mixture using three polarization components of electric fields (2002) (45)
- Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry. (2016) (44)
- Excitation of nucleobases from a computational perspective II: dynamics. (2016) (44)
- A vanadium(III) complex with blue and NIR-II spin-flip luminescence in solution. (2020) (44)
- Computational Photophysics in the Presence of an Environment. (2018) (43)
- Machine learning enables long time scale molecular photodynamics simu- lations (2021) (43)
- Thymine relaxation after UV irradiation: the role of tautomerization and pi-sigma* states. (2009) (43)
- Simulation of the resonance Raman intensities of a ruthenium-palladium photocatalyst by time dependent density functional theory. (2010) (42)
- Separation of enantiomers by ultraviolet laser pulses in H2POSH: π pulses versus adiabatic transitions (2001) (42)
- Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil. (2015) (40)
- Structural Control of Photoinduced Dynamics in 4H-Imidazole-Ruthenium Dyes (2012) (40)
- Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex. (2014) (40)
- Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses. (2012) (39)
- Nuclear magnetic resonance and ab initio studies of small complexes formed between water and pyridine derivatives in solid and liquid phases. (2007) (39)
- Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences. (2014) (39)
- Control of molecular handedness using pump-dump laser pulses (2002) (38)
- Design of acidochromic dyes for facile preparation of pH sensor layers (2008) (38)
- 2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies. (2017) (38)
- Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes. (2017) (37)
- Synthesis and Catalytic Reactivity of Bis(alkylzinc)-hydride-di(2-pyridylmethyl)amides (2010) (37)
- Substituent Effects on the Strength of the Intramolecular Hydrogen Bond of Thiomalonaldehyde (1999) (36)
- Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles (2019) (35)
- Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene (2018) (35)
- Quantum ignition of intramolecular rotation by means of IR + UV laser pulses (2004) (34)
- Ground- and Excited-State Surfaces for the [2+2]-Photocycloaddition of α,β-Enones to Alkenes (2000) (33)
- The Reactivity and Stability of Polyoxometalate Water Oxidation Electrocatalysts (2019) (33)
- An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy. (2013) (33)
- The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory. (2008) (33)
- Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects. (2017) (32)
- Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes. (2019) (32)
- Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene. (2017) (32)
- A Silicon-Heteroaromatic System as Photosensitizer for Light-Driven Hydrogen Production by Hydrogenase Mimics† (2013) (31)
- Control of nuclear dynamics with strong ultrashort laser pulses. (2012) (31)
- Structure and bonding of Ag(I)–DNA base complexes and Ag(I)–adenine–cytosine mispairs: An ab Initio study (2007) (30)
- A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3 (2001) (30)
- Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde. (2011) (29)
- Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH(2)BrI(+). (2010) (29)
- Metal-Free meta-Selective Alkyne Oxyarylation with Pyridine N-Oxides: Rapid Assembly of Metyrapone Analogues. (2016) (29)
- Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF- using IR+UV laser pulses. (2004) (28)
- Direct Observation of Temperature-Dependent Excited-State Equilibrium in Dinuclear Ruthenium Terpyridine Complexes Bearing Electron-Poor Bridging Ligands (2011) (28)
- Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules. (2014) (27)
- A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations (2012) (27)
- Influence of Multiple Protonation on the Initial Excitation in a Black Dye (2011) (27)
- Chiral Molecular Motors Ignited by Femtosecond Pump−Dump Laser Pulses (2004) (27)
- Electronic states of o-nitrobenzaldehyde: a combined experimental and theoretical study. (2008) (26)
- Direct Regioselective Synthesis of Tetrazolium Salts by Activation of Secondary Amides under Mild Conditions (2017) (26)
- Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study. (2017) (25)
- Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. (2014) (25)
- Wavelength-optimized Two-Photon Polymerization Using Initiators Based on Multipolar Aminostyryl-1,3,5-triazines (2018) (25)
- A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions. (2006) (25)
- Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems (2018) (25)
- Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. (2017) (24)
- Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme. (2018) (24)
- Arylamine‐Modified Thiazoles as Donor–Acceptor Dyes: Quantum Chemical Evaluation of the Charge‐Transfer Process and Testing as Ligands in Ruthenium(II) Complexes (2012) (24)
- The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. (2020) (24)
- Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra (2016) (24)
- Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study. (2011) (23)
- A two-dimensional wavepacket study of the nonadiabatic dynamics of CH2BrCl. (2008) (23)
- Time-Dependent DFT on Phytochrome Chromophores: AWay to the Right Conformer (2010) (23)
- Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment (2003) (23)
- Divergent ynamide reactivity in the presence of azides – an experimental and computational study (2016) (23)
- Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. An ab initio quantum chemical and dynamical study (2003) (23)
- N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculations. (2013) (22)
- Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine (2017) (22)
- Biologically inspired molecular machines driven by light. Optimal control of a unidirectional rotor (2010) (22)
- Mechanistic Pathways in Amide Activation: Flexible Synthesis of Oxazoles and Imidazoles (2017) (22)
- Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil (2018) (22)
- Mechanism Elucidation of the cis–trans Isomerization of an Azole Ruthenium–Nitrosyl Complex and Its Osmium Counterpart (2013) (22)
- Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions (2000) (22)
- Spontaneous self-ionization in the gas phase: a theoretical prediction. (2001) (22)
- Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block. (2017) (21)
- Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach. (2010) (21)
- Photochemistry of CH2BrCl: An ab Initio and Dynamical Study (2002) (21)
- Revealing the position of the substrate in nickel superoxide dismutase: a model study. (2011) (21)
- Annulated dinuclear metal-free and Zn(II) phthalocyanines: photophysical studies and quantum mechanical calculations. (2008) (21)
- Creation of multihole molecular wave packets via strong-field ionization (2010) (21)
- Laser control of conical intersections: Quantum model simulations for the averaged loss-gain strategies of fast electronic deactivation in 1,1-difluoroethylene (2009) (20)
- The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study (2018) (20)
- The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde. (2019) (20)
- Four Plus Four State Degeneracies in the O−O Photolysis of Aromatic Endoperoxides (2010) (20)
- Time-Resolved Insight into the Photosensitized Generation of Singlet Oxygen in Endoperoxides (2014) (20)
- Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion. (2015) (19)
- Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics. (2017) (19)
- The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes (2021) (19)
- Separating nuclear spin isomers using a pump–dump laser scheme (2015) (18)
- Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing. (2017) (18)
- Breaking the strong and weak bonds of OHF− using few-cycle IR + UV laser pulses (2004) (18)
- Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. (2016) (18)
- α‐Functionalisation of Ketones Through Metal‐Free Electrophilic Activation (2020) (18)
- Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models. (2018) (18)
- The radiative decay rates tune the emissive properties of ruthenium(II) polypyridyl complexes: a computational study. (2012) (17)
- Enantioselective separation of axial chiral olefins by laser pulses using coupled torsion and pyramidalization motions (2003) (17)
- Challenges in Simulating Light-Induced Processes in DNA (2016) (16)
- Optical enantioselection in a random ensemble of unidirectionally oriented chiral olefins (2004) (16)
- Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer (2020) (16)
- Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene. (2019) (16)
- Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene. (2018) (16)
- Surface Hopping Dynamics on Vibronic Coupling Models (2021) (16)
- A theoretical investigation of the feasibility of Tannor-Rice type control: application to selective bond breakage in gas-phase dihalomethanes. (2012) (15)
- A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes. (2011) (15)
- Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine. (2017) (15)
- Stark control of a chiral fluoroethylene derivative. (2012) (15)
- Theoretical investigation of anthracene‐9,10‐endoperoxide vertical singlet and triplet excitation spectra (2008) (15)
- Density functional theory rationalization of the substituent effects in trifluoromethyl-pyridinol derivatives (2009) (15)
- Selective carbon-carbon bond cleavage of 2,2'-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in the solid state. (2008) (15)
- Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a meta-selective rearrangement† †Electronic supplementary information (ESI) available: Experimental details, full characterization for new compounds, spectral data and computational details. CCDC 1540803, 1540804 and 156 (2018) (15)
- Pulse-shape-dependent strong-field ionization viewed with velocity-map imaging (2011) (15)
- A XMS-CASPT2 non-adiabatic dynamics study on pyrrole (2019) (15)
- PROTON TRANSFER IN DISSOCIATIVE PROTONATION PROCESSES (1998) (14)
- Control of the photodissociation of CH2BrCl using a few-cycle IR driving laser pulse and a UV control pulse (2008) (14)
- A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the S3+ + H collision (2012) (14)
- An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. (2007) (14)
- Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation. (2016) (14)
- Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands. (2020) (14)
- Identifying the low-lying electronic states of anthracene-9,10-endoperoxide (2008) (14)
- Hydrative Aminoxylation of Ynamides: One Reaction, Two Mechanisms (2018) (14)
- QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. (2021) (14)
- IR spectrum of FHF- and FDF- revisited using a spectral method in four dimensions. (2012) (14)
- High-level ab initio calculations on the 1,2-dithioglyoxal/1,2-dithiete isomerism (1996) (14)
- A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl (2001) (13)
- On the light-driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran. (2010) (13)
- Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics (2020) (13)
- Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+ (2020) (13)
- Exciton Localization on Ru-Based Photosensitizers Induced by Binding to Lipid Membranes. (2018) (13)
- From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters. (2019) (13)
- A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde. (2011) (13)
- Stepwise photosensitized thymine dimerization mediated by an exciton intermediate (2017) (12)
- On the location of conical intersections in CH2BrCl using MS-CASPT2 methods. (2006) (12)
- Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme. (2018) (12)
- Photochemical behavior of (bisphosphane)(η(2)-tolane)Pt(0) complexes. Part B: An insight from DFT calculations. (2010) (12)
- A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes (2008) (12)
- Kinetic model for the thermal rearrangement of cis- and trans-pinane. (2008) (12)
- Hydrogen Bonding Regulates the Rigidity of Liposome‐Encapsulated Chlorin Photosensitizers (2018) (12)
- Photochemical behavior of (diphosphine)(η(2)-tolane)Pt(0) complexes. Part A: Experimental considerations in solution and in the solid state. (2010) (12)
- Four-state conical intersections: The nonradiative deactivation funnel connected to O–O homolysis in benzene endoperoxide (2010) (12)
- Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene. (2018) (12)
- A redox-neutral synthesis of ketones by coupling of alkenes and amides (2018) (12)
- Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran (2010) (11)
- Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(eta2-tolane)Pt0 complexes. A TD-DFT study. (2009) (11)
- High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems (1997) (11)
- Implementation of Coherent Switching with Decay of Mixing into the SHARC program. (2020) (11)
- Excited-State Dynamics of [Ru(S–Sbpy)(bpy)2]2+ to Form Long-Lived Localized Triplet States (2021) (11)
- Impact of Lipid Environment on Photodamage Activation of Methylene Blue (2017) (11)
- Synthesis, properties and quantum chemical evaluation of solvatochromic pyridinium-phenyl-1,3-thiazol-4-olate betaine dyes (2013) (10)
- A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R = H, CH3) organometallic complexes (2006) (10)
- Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States (2018) (9)
- Sequential pump-dump control of photoisomerization competing with photodissociation of optical isomers (2004) (9)
- Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics (2020) (9)
- Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO)3 (2003) (9)
- Biological evaluation of novel thiomaltol-based organometallic complexes as topoisomerase IIα inhibitors (2020) (9)
- Unravelling the quenching mechanisms of a luminescent Ru(II) probe for Cu(II). (2015) (9)
- A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure. (2018) (9)
- Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry (2013) (9)
- Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R = H, CH3) organometallic complexes. (2007) (9)
- Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex II. Elucidating triplet-to-singlet excited-state dynamics (2021) (9)
- Molecular oxygen observed by direct photoproduction from carbon dioxide (2017) (9)
- The electronic excited states of a model organic endoperoxide : A comparison of TD-DFT and ab initio methods (2007) (9)
- Deep learning study of tyrosine reveals that roaming can lead to photodamage (2022) (8)
- Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking (2003) (8)
- Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans’ picture: Application to femtosecond pump–probe spectroscopy (2005) (8)
- A wavepacket study of the low-energy charge transfer process in the S(3+) + H reaction using time-resolved electronic densities. (2010) (8)
- Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex (2021) (8)
- Photochemistry of CH3Mn(CO)5: A multiconfigurational ab initio study (2006) (8)
- Mechanistic studies on the alcoholysis and aminolysis of [(MeZn)2{μ-N(H)tBu}{μ-N(CH2Py)2}] (2010) (8)
- Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics (2022) (8)
- Ruthenium Carbonyl Complexes with Azole Heterocycles – Synthesis, X‐ray Diffraction Structures, DFT Calculations, Solution Behavior, and Antiproliferative Activity (2016) (8)
- Few-cycle laser pulses to obtain spatial separation of OHF- dissociation products. (2009) (8)
- Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable. (2019) (8)
- Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly. (2018) (8)
- 9D nonadiabatic quantum dynamics through a four-state conical intersection: investigating the homolysis of the O-O bond in anthracene-9,10-endoperoxide. (2012) (7)
- A first principles approach to optimal control (2006) (7)
- Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes (2020) (7)
- Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative. (2014) (7)
- Exploring density functional subspaces with genetic algorithms (2018) (7)
- The role of Ag(I) ions in the electronic spectroscopy of adenine-cytosine mispairs a MS-CASPT2 theoretical study (2007) (7)
- Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD. (2005) (7)
- The role of molecular orientation and light polarization on the control of bond dissociation. Time-dependent simulations for CH2BrCl (2009) (7)
- Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate. (2019) (7)
- Rydberg or valence? The long-standing question in the UV absorption spectrum of 1,1'-bicyclohexylidene. (2008) (7)
- A CASPT2 study of the excited states of adenine tautomers with silver ions (2007) (7)
- Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study. (2020) (7)
- Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses. (2019) (7)
- Insights into the deactivation of 5-bromouracil after ultraviolet excitation (2016) (6)
- Isotopic effects on the control of molecular handedness of H2POSH by ultrashort laser pulses (2001) (6)
- A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase (2021) (6)
- The role of hydrogen bonds in protein–ligand interactions. DFT calculations in 1,3‐dihydrobenzimidazole‐2 thione derivatives with glycinamide as model HIV RT inhibitors (2012) (6)
- CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex (2020) (6)
- Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene) fluoromethane (2010) (6)
- Quantum chemical investigation of the thermal rearrangement of cis- and trans-pinane. (2010) (6)
- Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy. (2018) (6)
- Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: basics and application to optimal control theory. (2007) (6)
- Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States (2020) (6)
- Thermochemistry and UV spectroscopy of alkyl peroxynitrates. (2010) (6)
- Application of optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules (2006) (6)
- Site-Specific Photo-Oxidation of the Isolated Adenosine-5'-Triphosphate Dianion Determined by Photoelectron Imaging. (2020) (6)
- Validating fewest-switches surface hopping in the presence of laser fields. (2021) (6)
- Quantum chemistry based inversion of experimental pump–probe spectra: Model simulations for CpMn(CO)3 (2006) (6)
- Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods (2012) (5)
- 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]. (2012) (5)
- Electronic Supporting Information (2011) (5)
- Flexibility Enhances Reactivity: Redox Isomerism and Jahn–Teller Effects in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst (2021) (5)
- Electrochemistry and time dependent DFT study of a (vinylenedithio)-TTF derivative in different oxidation states (2013) (4)
- Functional materials: making the world go round. (2019) (4)
- Strong Ligand Stabilization Based on π‐Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalysts (2021) (4)
- Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers† †Electronic supplementary information (ESI) available: Further computational details and additional tables. See DOI: 10.1039/d0sc01684e (2020) (4)
- Photo‐Initiated Cobalt‐Catalyzed Radical Olefin Hydrogenation (2021) (4)
- Non-adiabatic dynamics in SO2: II. The role of triplet states studied by surface-hopping simulations (2013) (4)
- Solvent reorganization triggers photo-induced solvated electron generation in phenol. (2019) (4)
- H-abstraction is more efficient than cis-trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study. (2012) (4)
- Can TD-DFT predict excited states in endoperoxides? (2011) (4)
- Controlling the Excited-State Dynamics of Nuclear Spin Isomers Using the Dynamic Stark Effect. (2016) (4)
- Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale (2019) (4)
- Jahn‐Teller Effects in a Vanadate‐Stabilized Manganese‐Oxo Cubane Water Oxidation Catalyst (2021) (3)
- Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex (2015) (3)
- Conical intersections in the photoisomerization and photodissociation of a chiral fluoroethylene derivative ((4-methylcyclohexylidene) fluoromethane) (2007) (3)
- On the puzzling deactivation mechanism of thymine after light irradiation (2008) (3)
- Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms (2017) (3)
- Protonation and Deprotonation of Thiomalonaldehyde. The Role of the Intramolecular Hydrogen Bond (2000) (3)
- Taming Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations in a Ruthenium Complex (2022) (3)
- Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity. (2020) (3)
- Hydrogen‐Bond Network Determines the Early Photoisomerization Processes of Cph1 and AnPixJ Phytochromes (2021) (3)
- lization , charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis † (2017) (3)
- The role of πσ* states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane† (2011) (3)
- The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method (2021) (3)
- The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory. (2020) (3)
- Chapter 1: Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization (2014) (3)
- DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07508e (2019) (3)
- Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics (2014) (3)
- The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene. (2019) (3)
- On the population of triplet states of 2-seleno-thymine. (2021) (2)
- Wavelength-dependent photoproduct formation of phycocyanobilin in solution – Indications for competing reaction pathways (2011) (2)
- Cover Picture: Ruthenium(II) Photosensitizers of Tridentate Click‐Derived Cyclometalating Ligands: A Joint Experimental and Computational Study (Chem. Eur. J. 13/2012) (2012) (2)
- Simplified State Interaction for Matrix Product State Wave Functions (2021) (2)
- Oxygen‐doped PAH Electrochromes: difurano, dipyrano, and furano‐pyrano containing naphthalene‐cored molecules (2021) (2)
- Spectral Signatures of Oxidation States in a Manganese‐Oxo Cubane Water Oxidation Catalyst (2021) (2)
- Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations (2022) (2)
- CHAPTER 10:General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics (2018) (2)
- Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst (2021) (2)
- Quantum Control of Ultrafast Laser‐Driven Isomerization Reactions: Proton Transfer and Selective Preparation of Enantiomers (2001) (2)
- Molecular wave packet dynamics (in honour of Jörn Manz) (2007) (2)
- Inside Cover: A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections (ChemPhysChem 17/2010) (2010) (2)
- Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA. (2019) (2)
- Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics. (2014) (2)
- Laser control of nuclear and electron dynamics: bond selective photodissociation and electron circulation (2006) (2)
- Visible light-induced cis/trans isomerization of dicarbonyl Fe(II) PNP pincer complexes (2017) (1)
- Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes (2022) (1)
- Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses. (2007) (1)
- Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses (2004) (1)
- Surface Hopping Molecular Dynamics (2020) (1)
- Laser Control of Wavepacket Photodissociation and Photoisomerization Dynamics in Isolated Molecules (2007) (1)
- The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst (2021) (1)
- Ortho-Nitrobenzaldehyde 1:1 Water Complexes. The Influence of Solute Water Interactions in the Vertical Excited Spectrum (2008) (1)
- Back Cover: A Heteroleptic Bis(tridentate) Ruthenium(II) Complex of a Click‐Derived Abnormal Carbene Pincer Ligand with Potential for Photosensitzer Application (Chem. Eur. J. 20/2011) (2011) (1)
- Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes? (2023) (1)
- Laser‐driven Ultrafast Hydrogen Transfer Dynamics (2007) (1)
- The Royal Society of two-step spin relaxation dynamics of [ Re ( CO ) 3 ( im ) ( phen ) ] + in aqueous solution † (2019) (1)
- Ultrafast photochemistry of a molybdenum carbonyl-nitrosyl complex with a triazacyclononane coligand. (2021) (1)
- A Ruthenium(II) Water Oxidation Catalyst Containing a pH-Responsive Ligand Framework (2021) (1)
- Thermochemistry of the Reactions F+(3P,1D) + PH3in the Gas Phase (2000) (1)
- 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). (2013) (1)
- Molecular light switch effect in Ru(II) complexes intercalated in DNA: a theoretical study (2019) (0)
- Duplex and G-quadruplex DNA-binding of synthetic molecules in the search of novel anticancer drugs: experimental and computational studies (2015) (0)
- Which Electronic and Structural Factors Control the Photostability of DNA and RNA Purine Nucleobases (2015) (0)
- Origin of the Regioselectivity in the Gas-Phase Aniline+CH3 (+) Electrophilic Aromatic Substitution. (2015) (0)
- Ultrafast Intersystem Crossing in SO2 and Nucleobases (2019) (0)
- COMPUTATIONAL CHEMISTRY AND ORGANIC SYNTHESIS: LET US BUILD A BRIDGE (2019) (0)
- Loughborough University Institutional Repository Quantitative wave function analysis for excited states of transition metal complexes (2019) (0)
- Fast Dance of Electron Spin Recently , the chemists (2019) (0)
- Ultrafast charge transfer dynamics induced by low energy collisions. Application to ion-atom and ion-molecule systems (2012) (0)
- Photodissociation Study of Cyclopentadienyl Manganese Tricarbonyl [CpMn(CO)3] Based on Ab Initio Potentials (2000) (0)
- Ethanol. Raw materials and environment. (1998) (0)
- From a Racemate to a Pure Enantiomer by Laser Pulses: Quantum Model Simulations for H(2)POSH This work was supported by the DFG (project Ma 515/18-1) and the JSPS. (2000) (0)
- Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene? (2023) (0)
- Motivation and Basic Concepts (2020) (0)
- Cover Feature: Oxygen‐Doped PAH Electrochromes: Difurano, Dipyrano, and Furano‐Pyrano Containing Naphthalene‐Cored Molecules (Eur. J. Org. Chem. 2/2022) (2022) (0)
- The IPEA dilemma in CASPT2 † EDGE ARTICLE (2017) (0)
- Inside Back Cover: Origin of the Regioselectivity in the Gas‐Phase Aniline+CH3+ Electrophilic Aromatic Substitution (ChemPhysChem 11/2015) (2015) (0)
- A time-dependent picture of the charge transfer process in the S3+ +H collision (2009) (0)
- Laser-Induced Oxygen Formation from Carbon Dioxide (2017) (0)
- Inside Cover: The Radiative Decay Rates Tune the Emissive Properties of Ruthenium(II) Polypyridyl Complexes: A Computational Study (Chem. Asian J. 4/2012) (2012) (0)
- “ A quantum study on nucleobase dimerization leading to DNA photodamage : A singlet or triplet reaction path ? ” (2017) (0)
- CCDC 787332: Experimental Crystal Structure Determination (2011) (0)
- Research Data for Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes (2019) (0)
- Short Introduction to Atomic and Molecular Configuration (2013) (0)
- Theoretical Chemistry and Quantum Dynamics at Interfaces: Celebrating the Career of Peter Saalfrank on the Occasion of his 60th Birthday (2022) (0)
- Direct observation of laser-induced O2+ production from CO2 (2017) (0)
- Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution (2021) (0)
- Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study. (2017) (0)
- Complex systems in the gas phase (2007) (0)
- Sampling effects in QM/MM Trajectory Surface Hopping Nonadiabatic Dynamics (2021) (0)
- Challenges for excited states and dynamics in the presence of environment (2018) (0)
- Chemo‐ and Stereoselective Transition‐Metal‐Free Amination of Amides with Azides. (2016) (0)
- A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex (2021) (0)
- Cover Feature: The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study (ChemPhotoChem 9/2019) (2019) (0)
- Publisher's Note: Molecular oxygen observed by direct photoproduction from carbon dioxide [Phys. Rev. A 95 , 011404(R) (2017)] (2017) (0)
- Risk management in ecosell project (2005) (0)
- Tribute to Jörn Manz. (2012) (0)
- QUANTUM CONTROL OF ISOMERIZATION AND ENANTIOMER PREPARATION (2000) (0)
- Quantum Theory: The Challenge of Transition Metal Complexes. (2021) (0)
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