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Theoretical and Computational Chemistry

Working Paper

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

Sebastian Mai, Leticia Gonzalez

Version 1 posted 30 September 2019

1,011

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Theoretical and Computational Chemistry

Working Paper

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

Felix Plasser, Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia Gonzalez

Version 1 posted 30 May 2019

1,001

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1

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Catalysis

Working Paper

Photoinduced electron transfer across phospholipid bilayers in anaerobic and aerobic atmospheres

Novitasari Sinambela, Richard Jacobi, Dieter Sorsche, Leticia Gonzalez, Andrea Pannwitz

Version 1 posted 03 December 2024

256

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution

Jin Wen, Sebastian Mai, Leticia Gonzalez

Version 1 posted 06 August 2021

549

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations

Severin Polonius, Leticia González, Sebastian Mai

Version 1 posted 30 January 2025

184

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Theoretical and Computational Chemistry

Working Paper

The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory

Olga S. Bokareva, Omar Baig, Mohamed Al-Marri, Oliver Kühn, Leticia Gonzalez

Version 1 posted 10 September 2020

615

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Analytical Chemistry

Working Paper

Label-Free Plasmonic Biosensor for Rapid, Quantitative, and Highly Sensitive COVID-19 Serology: Implementation and Clinical Validation

Olalla Calvo-Lozano, MIquel Sierra, Maria Soler, M.-Carmen Estevez, luis Chiscano-camon, Adolfo Ruiz-Sanmartín, Juan Carlos Ruiz-Rodriguez, Ricard Ferrer, Juan José González-López, Juliana Esperalba, Candela fernandez-naval, leticia Bueno, Rubén López-Aladid, Antoni Torres, Laia Fernández-Barat, Sarah Attoumani, Remi Charrel, Bruno Coutard, Laura M. Lechuga

Version 2 posted 04 June 2021

750

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Theoretical and Computational Chemistry

Working Paper

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai

Version 1 posted 17 January 2024

372

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Theoretical and Computational Chemistry

Working Paper

Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method

Hans Georg Gallmetzer, Eduarda Sangiogo Gil, Leticia González

Version 1 posted 16 October 2024

220

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Theoretical and Computational Chemistry

Working Paper

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, Julia Westermayr

Version 1 posted 24 June 2024

595

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Refine Search

21 results in Leticia Gonzalez in Authors: Leticia Gonzalez

Identification of Important Normal Modes in Nonadiabatic Dynamics Simulations by Coherence, Correlation, and Frequency Analyses

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

Photoinduced electron transfer across phospholipid bilayers in anaerobic and aerobic atmospheres

Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution

Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations

The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory

Label-Free Plasmonic Biosensor for Rapid, Quantitative, and Highly Sensitive COVID-19 Serology: Implementation and Clinical Validation

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method

SpaiNN: Equivariant Message Passing for Excited-State Nonadiabatic Molecular Dynamics

21 results in Authors: Leticia Gonzalez