David Carrasco‐Busturia

Laboratoire de Biochimie Théorique — France

Physics and Astronomy · Physical Sciences

7h-index106citations42works1.52yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(9), Advanced Battery Materials and Technologies(8), Molecular spectroscopy and chirality(7), Ionic liquids properties and applications(5), Photoreceptor and optogenetics research(5)

Publications42 total

Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods
Journal of Chemical Theory and Computation·2026Open Access
In silico docking yields small molecule negative allosteric modulators targeting the core of Frizzled 7
Nature Communications·2025· 1 citedOpen Access
Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease
Australian Journal of Chemistry·2025Open Access
Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods
2025Open Access
Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods
2025Open Access
In silico docking yields small molecule compounds targeting the core of Frizzled 7 as negative allosteric modulators
2025Open Access
VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems
The Journal of Physical Chemistry A·2025· 2 citedOpen Access
Large scale simulations of a detailed molecular model of seawater: ionic conductivity and diffusion coefficients of CO2
2025Open Access
Large scale simulations of a detailed molecular model of seawater: Ionic conductivity and diffusion coefficients of CO2
The Journal of Chemical Physics·2025
Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach
The Journal of Physical Chemistry A·2025Open Access
In silico docking yields small molecule compounds targeting the core of Frizzled 7 as negative allosteric modulators
2025Open Access
Large scale simulations of a detailed molecular model of seawater: ionic conductivity and diffusion coefficients of CO2
2025Open Access
Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods
2025· 1 citedOpen Access
Benchmarks and Workflow for Harmonic IR and Raman Spectra
2024Open Access
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
The Journal of Chemical Physics·2024· 8 citedOpen Access
Multiscale biomolecular simulations in the exascale era
Current Opinion in Structural Biology·2024· 10 citedOpen Access
Electron–vibrational renormalization in fullerenes through <i>ab initio</i> and machine learning methods
Physical Chemistry Chemical Physics·2024· 2 citedOpen Access
Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds
Journal of Chemical Theory and Computation·2023· 5 cited
Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds
2023Open Access
Polarizable Embedding without Artificial Boundary Polarization
Journal of Chemical Theory and Computation·2023· 7 cited
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Frequent Co-authors

Jógvan Magnus Haugaard Olsen(19), J. M. García‐Lastra(14), Arghya Bhowmik(11), Piotr Jankowski(6), Sonata Kvedaravičiūtė(6), Steen Lysgaard(6), Tejs Vegge(6), Klaus B. Møller(5), Mathieu Linares(5), Patrick Norman(5), Álvaro Miguel(3), Nuria García(3), Pilar Tiemblo(3), Magdalena M. Scharf(3), Julia Kinsolving(3), Lukas Grätz(3), Jan Voss(3), Björn Forsberg(3), Peter Kolb(3), Gunnar Schulte(3)