Leticia González

Research interests

Publications

• Drug design on quantum computers

  Nature Physics · 2024 · 10.1038/s41567-024-02411-5

• The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry

  Journal of Chemical Theory and Computation · 2023 · 10.1021/acs.jctc.3c00182

• Molecular Photochemistry: Recent Developments in Theory

  Angewandte Chemie International Edition · 2020 · 10.1002/anie.201916381

• Quantitative wave function analysis for excited states of transition metal complexes

  Loughborough University Research Repository (Loughborough University) · 2019

• OpenMolcas: From Source Code to Insight

  Journal of Chemical Theory and Computation · 2019 · https://doi.org/10.1021/acs.jctc.9b00532

• Nonadiabatic dynamics: The SHARC approach

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2018 · https://doi.org/10.1002/wcms.1370

• Highly efficient surface hopping dynamics using a linear vibronic coupling model

  Physical Chemistry Chemical Physics · 2018 · 10.1039/c8cp05662e

• An Asymmetric Redox Arylation: Chirality Transfer from Sulfur to Carbon through a Sulfonium [3,3]‐Sigmatropic Rearrangement

  Angewandte Chemie International Edition · 2017 · 10.1002/anie.201610105

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

  The Journal of Physical Chemistry Letters · 2017 · 10.1021/acs.jpclett.7b01479

• The origin of efficient triplet state population in sulfur-substituted nucleobases

  Nature Communications · 2016 · 10.1038/ncomms13077

• Chemo- and Stereoselective Transition-Metal-Free Amination of Amides with Azides

  Journal of the American Chemical Society · 2016 · 10.1021/jacs.6b04061

• The IPEA dilemma in CASPT2

  Chemical Science · 2016 · 10.1039/c6sc03759c

• Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

  Journal of Chemical Theory and Computation · 2016 · 10.1021/acs.jctc.5b01148

• Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

  The Journal of Physical Chemistry Letters · 2016 · 10.1021/acs.jpclett.6b00616

• Metal-free intermolecular formal cycloadditions enable an orthogonal access to nitrogen heterocycles

  Nature Communications · 2016 · 10.1038/ncomms10914

• Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

  The Journal of Physical Chemistry Letters · 2016 · 10.1021/acs.jpclett.5b02792

• Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

  The Journal of Physical Chemistry Letters · 2012 · 10.1021/jz301312h

• Progress and Challenges in the Calculation of Electronic Excited States

  ChemPhysChem · 2011 · https://doi.org/10.1002/cphc.201100200

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

  Journal of Chemical Theory and Computation · 2011 · https://doi.org/10.1021/ct1007394

• A Heteroleptic Bis(tridentate) Ruthenium(II) Complex of a Click‐Derived Abnormal Carbene Pincer Ligand with Potential for Photosensitzer Application

  Chemistry - A European Journal · 2011 · 10.1002/chem.201100045

• Photochemical Fate: The First Step Determines Efficiency of H2 Formation with a Supramolecular Photocatalyst

  Angewandte Chemie International Edition · 2010 · 10.1002/anie.200906595

• Phenyl-1 H -[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes

  Organometallics · 2009 · 10.1021/om9003785

• Deciphering the Reaction Dynamics Underlying Optimal Control Laser Fields

  Science · 2003 · https://doi.org/10.1126/science.1078517

• Proton pump inhibitors versus H2‐antagonists: a meta‐analysis of their efficacy in treating bleeding peptic ulcer

  Alimentary Pharmacology & Therapeutics · 2001 · 10.1046/j.1365-2036.2001.01012.x

• Proton pump inhibitor, clarithromycin and either amoxycillin or nitroimidazole: a meta‐analysis of eradication of Helicobacter pylori

  Alimentary Pharmacology & Therapeutics · 2000 · 10.1046/j.1365-2036.2000.00844.x

• High level ab initio and density functional theory studies on methanol–water dimers and cyclic methanol(water)2 trimer

  The Journal of Chemical Physics · 1998 · 10.1063/1.476531

• Cooperative effects in water trimers. The performance of density functional approaches

  Journal of Molecular Structure THEOCHEM · 1996 · 10.1016/s0166-1280(96)04532-0

Current projects

No projects listed.