Lista de obras -

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence

artículo científico publicado en 2017

Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan

artículo científico publicado en 2018

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study†

scholarly article by Antoine Dorcier et al published April 2005 in Organometallics

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

artículo científico publicado en 2017

Correlation effects in parallel tempering and the role of the swapping frequency

scientific article published on 22 April 2020

Hardware efficient quantum algorithms for vibrational structure calculations

artículo científico publicado en 2020

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications

artículo científico publicado en 2021

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective

artículo científico publicado en 2020

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

artículo científico publicado en 2014

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

artículo científico publicado en 2011

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

artículo científico publicado en 2018

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems

artículo científico

Quantum equilibration of the double-proton transfer in a model system porphine

artículo científico publicado en 2020

Quantum neural networks force fields generation

artículo científico publicado en 2022

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

artículo científico publicado en 2020

Simulations of X-ray absorption spectra: the effect of the solvent.

artículo científico publicado en 2012

Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores

artículo científico publicado en 2017

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair

artículo científico publicado en 2019

Lista de obras de

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence

Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan

Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study†

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

Correlation effects in parallel tempering and the role of the swapping frequency

Hardware efficient quantum algorithms for vibrational structure calculations

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

Probing the transition from hydrophilic to hydrophobic solvation with atomic scale resolution.

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems

Quantum equilibration of the double-proton transfer in a model system porphine

Quantum neural networks force fields generation

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Simulations of X-ray absorption spectra: the effect of the solvent.

Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair