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A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches [Communications Physics],2024   Vol. 7, pp. 327.

DOI: 10.1038/s42005-024-01821-4

Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect [Journal of Chemical Theory and Computation],2024   Vol. 20, pp. 4239–4253.

DOI: 10.1021/acs.jctc.4c00009

Mechano-photochemistry [Book Chapter in "Theoretical and Computational Photochemistry"],2023   pp. 447-471.

DOI: 10.1016/B978-0-323-91738-4.00018-X

Introduction to molecular photophysics [Book Chapter in "Theoretical and Computational Photochemistry"],2023   pp. 3-49.

DOI: 10.1016/B978-0-323-91738-4.00017-8

An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference [Journal of Chemical Theory and Computation],2023   Vol. 19, pp. 6392-6401.

DOI: 10.1021/acs.jctc.3c00490

Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement [The Journal of Organic Chemistry],2022   Vol. 87, pp. 12586-12595.

DOI: 10.1021/acs.joc.2c00720

Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene [Advanced Sustainable Systems],2022   Vol. 6, pp. 2200097.

DOI: 10.1002/adsu.202200097

Autophagy and evasion of the immune system by SARS-CoV-2. Structural features of the non-structural protein 6 from wild type and Omicron viral strains interacting with a model lipid bilayer [Chemical Science,Royal Society of Chemistry],2022   Vol. 13, No. 20, pp. 6098-6105.

DOI: 10.1039/d2sc00108j

Hijacking of Cellular Functions by SARS-CoV-2. Permeabilization and Polarization of the Host Lipid Membrane by Viroporins. [bioRxiv,Cold Spring Harbor Laboratory],2022   Vol. 68, No. 2, pp. 730-736.

DOI: 10.1101/2022.04.14.488372

Controlling Antimicrobial Activity of Quinolones Using Visible/NIR Light-Activated BODIPY Photocages [Pharmaceutics,MDPI],2022   Vol. 14, No. 5, pp. 1070.

DOI: 10.3390/pharmaceutics14051070

Hijacking of Cellular Functions by Severe Acute Respiratory Syndrome Coronavirus-2. Permeabilization and Polarization of the Host Lipid Membrane by Viroporins [The Journal of Physical Chemistry Letters,American Chemical Society],2022   Vol. 13, pp. 4642-4649.

DOI: 10.1021/acs.jpclett.2c01102

Atomistic-level description of the covalent inhibition of SARS-CoV-2 papain-like protease [International Journal of Molecular Sciences,MDPI],2022   Vol. 23, No. 10, pp. 5855.

DOI: 10.3390/ijms23105855

Specific Recognition of the 5′-Untranslated Region of West Nile Virus Genome by Human Innate Immune System [Viruses,MDPI],2022   Vol. 14, No. 6, pp. 1282.

DOI: 10.3390/v14061282

The concept of substituent-induced force in the rationale of substituent effect [The Journal of Chemical Physics, American Institute of Physics],2021   Vol. 154, pp. 224106.

DOI: 10.1063/5.0052836

Cover Feature: Rationalizing Photo‐Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands (ChemSusChem 8/2021) [ChemSusChem],2021   Vol. 14, No. 8, pp. 1778-1778.

DOI: 10.1002/cssc.202100610

E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families [Molecules,MDPI],2021   Vol. 26, No. 23, pp. 7379.

DOI: 10.3390/molecules26237379

Interaction of a 1,3-Dicarbonyl Toxin with Ru(II)-Biimidazole Complexes for Luminescence Sensing: A Spectroscopic and Photochemical Experimental Study Rationalized by Time-Dependent Density Functional Theory Calculations [Inorganic chemistry,American Chemical Society],2021   Vol. 61, No. 1, pp. 328-337.

DOI: 10.1021/acs.inorgchem.1c02887

Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach [Journal of chemical theory and computation,American Chemical Society],2021   Vol. 17, No. 9, pp. 5429-5439.

DOI: 10.1021/acs.jctc.1c00291

Structure and dynamics of RNA guanine quadruplexes in SARS-CoV-2 genome. Original strategies against emerging viruses [The journal of physical chemistry letters,American Chemical Society],2021   Vol. 12, No. 42, pp. 10277-10283.

DOI: 10.1021/acs.jpclett.1c03071

Rationalizing Photo‐Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands [ChemSusChem],2021   Vol. 14, No. 8, pp. 1874-1885.

DOI: 10.1002/cssc.202100161

Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2021   Vol. 23, No. 40, pp. 22957-22971.

DOI: 10.1039/D1CP02967C

π‐Bridge Substitution in DASAs: The Subtle Equilibrium between Photochemical Improvements and Thermal Control [Chemistry–A European Journal],2021   Vol. 27, No. 13, pp. 4420-4429.

DOI: 10.1002/chem.202004988

How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins [Metallomics],2020   Vol. 12, pp. 363–370,.

DOI: 10.1039/c9mt00283a

The role of CO 2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2020   Vol. 22, No. 46, pp. 26787-26795.

DOI: 10.1039/D0CP05037G

Has Ivermectin Virus-Directed Effects against SARS-CoV-2? Rationalizing the Action of a Potential Multitarget Antiviral Agent [N/A],2020   Vol. < N/A>, < No. N/A>, pp. < N/A>.

DOI: 10.26434/chemrxiv.12782258.v1

Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2020   Vol. 22, No. 8, pp. 4749-4757.

DOI: 10.1039/C9CP06565B

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2020   Vol. 22, No. 27, pp. 15496-15508.

DOI: 10.1039/D0CP01823F

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study [Theoretical Chemistry Accounts,Springer Berlin Heidelberg],2020   Vol. 139, No. 3, pp. 1-13.

DOI: 10.1007/s00214-020-2555-6

Insights into the mechanism of photosynthetic H 2 evolution catalyzed by a heptacoordinate cobalt complex [Sustainable Energy & Fuels,Royal Society of Chemistry],2020   Vol. 4, No. 2, pp. 589-599.

DOI: 10.1039/C9SE00434C

Allyl amino-thioxanthone derivatives as highly efficient visible light H-donors and co-polymerizable photoinitiators [Polymer Chemistry,Royal Society of Chemistry],2020   Vol. 11, No. 26, pp. 4297-4312.

DOI: 10.1039/D0PY00551G

Dinuclear Gold(I) Complexes Bearing Alkyl-Bridged Bis(N-heterocyclic carbene) Ligands as Catalysts for Carboxylative Cyclization of Propargylamine: Synthesis, Structure, and Kinetic and Mechanistic Comparison to the Mononuclear Complex [Au(IPr)Cl] [Organometallics,American Chemical Society],2020   Vol. 39, No. 15, pp. 2907-2916.

DOI: 10.1021/acs.organomet.0c00404

Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands [The journal of physical chemistry letters,American Chemical Society],2020   Vol. 11, No. 21, pp. 9272-9281.

DOI: 10.1021/acs.jpclett.0c02203

Computational Photochemistry and Photobiology [Book Chapter in "CRC Handbook of Organic Photochemistry and Photobiology, Third Edition-Two Volume Set"],2019   pp. 1029-1056.

DOI: ISBN: 9780429100253

OpenMolcas: From source code to insight [Journal of Chemical Theory and Computation],2019   Vol. 15, pp. 5925-5964.

DOI: 10.1021/acs.jctc.9b00532

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2 [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2019   Vol. 21, No. 18, pp. 9605-9605.

DOI: 10.1039/C9CP90114K

Mechanochemical improvement of norbornadiene-based molecular solar–thermal systems performance [ACS Sustainable Chemistry & Engineering,American Chemical Society],2019   Vol. 7, No. 24, pp. 19496-19504.

DOI: 10.1021/acssuschemeng9b04503

Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State [ChemPhotoChem],2019   Vol. <N/A>, No. <N/A>, pp. <N/A>.

DOI: 10.1002/cptc.201900067

Charge‐Transfer versus Charge‐Separated Triplet Excited States of [ReI (dmp)(CO) 3 (His124)(Trp122)]+ in Water and in Modified Pseudomonas aeruginosa Azurin Protein [Chemistry–A European Journal],2019   Vol. 25, No. 10, pp. 2519-2526.

DOI: 10.1002/chem.201803685

Far red fluorescent proteins: where is the limit of the acylimine chromophore? [Journal of Chemical Theory and Computation,American Chemical Society],2019   Vol. 15, No. 7, pp. 4228-4240.

DOI: 10.1021/acs.jctc.9b00070

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin [The Journal of Physical Chemistry Letters,American Chemical Society],2019   Vol. 10, No. 22, pp. 7133-7140.

DOI: 10.1021/acs.jpclett.9b02911

From Light Absorption to Cyclization: Structure and Solvent Effects in Donor‐Acceptor Stenhouse Adducts [ChemPhotoChem,Wiley Online Library],2019   Vol. <N/A>, No. <N/A>, pp. <N/A>.

DOI: 10.1002/cptc.201900102

Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2019   Vol. 21, No. 31, pp. 16981-16988.

DOI: 10.1039/C9CP03147B

Molecular switching by electron holes [Organic Letters],2018   Vol. 20, pp. 4902–4906.

DOI: 10.1021/acs.orglett.8b02040

C–H Functionalization of BN-Aromatics Promoted by Addition of Organolithium Compounds to the Boron Atom [Organic Letters],2018   Vol. 20, pp. 4902–4906.

DOI: 10.1021/acs.orglett.8b02040

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone [Photochemical & Photobiological Sciences,Springer International Publishing],2018   Vol. 17, No. 3, pp. 323-331.

DOI: 10.1039/c7pp00439g

Photophysical properties of novel two-photon absorbing dyes: assessing their possible use for singlet oxygen generation [The Journal of Physical Chemistry C,American Chemical Society],2018   Vol. 122, No. 28, pp. 16315-16324.

DOI: 10.1021/acs.jpcc.8b04824

Resolving the singlet excited state manifold of benzophenone by first-principles simulations and ultrafast spectroscopy [Journal of Chemical Theory and Computation,American Chemical Society],2018   Vol. 14, No. 5, pp. 2570-2585.

DOI: 10.1021/acs.jctc.7b01208

Intersystem crossing as a key component of the nonadiabatic relaxation dynamics of bithiophene and terthiophene [Journal of Chemical Theory and Computation,American Chemical Society],2018   Vol. 14, No. 9, pp. 4530-4540.

DOI: 10.1021/acs.jctc.8b00492

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2 [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2018   Vol. 20, No. 43, pp. 27501-27509.

DOI: 10.1039/C8CP05210G

Steady-state linear and non-linear optical spectroscopy of organic chromophores and bio-macromolecules [Frontiers in Chemistry,Frontiers Media SA],2018   Vol. 6, No. <N/A> pp. 86.

DOI: 10.3389/fchem.2018.00086

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA [Chemical science,Royal Society of Chemistry],2018   Vol. 9, No. 41, pp. 7902-7911.

DOI: 10.1039/C8SC03252A

Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes [Journal of Chemical Theory and Computation],2017   Vol. 13, pp. 727-736.

DOI: 10.1021/acs.jctc.6b01020

Synthesis, optical properties, and regioselective functionalization of 4a-aza-10a-boraphenanthrene [Organic Letters],2017   Vol. 19, pp. 3458–3461.

DOI: 10.1021/acs.orglett.7b01435

How do methyl groups enhance the triplet chemiexcitation yield of dioxetane? [The Journal of Physical Chemistry Letters],2017   Vol. 8, pp. 3790–3794.

DOI: 10.1021/acs.jpclett.7b01668

Photophysics of the Singlet Oxygen Sensor Green Chromophore: Self-Production of 1O2 Explained by Molecular Modeling [The Journal of Physical Chemistry B,American Chemical Society],2017   Vol. 121, No. 32, pp. 7586-7592.

DOI: 10.1021/acs.jpcb.7b04383

Deciphering the photosensitization mechanisms of hypericin towards biological membranes [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2017   Vol. 19, No. 34, pp. 23187-23193.

DOI: 10.1039/C7CP03723F

Simulating the electronic circular dichroism spectra of photoreversible peptide conformations [Journal of Chemical Theory and Computation,American Chemical Society],2017   Vol. 13, No. 7, pp. 3290-3296.

DOI: 10.1021/acs.jctc.7b00163

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process [Scientific reports,Nature Publishing Group],2017   Vol. 7, No. 1, pp. 1-10.

DOI: 10.1038/s41598-017-09406-8

Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model [Angewandte Chemie International Edition],2017   Vol. 56, No. 14, pp. 3842-3846.

DOI: 10.1002/anie.201611265

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical [Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials,International Union of Crystallography],2017   Vol. 73, No. 4, pp. 544-549.

DOI: 10.1107/S2052520617008241

Level of theory and solvent effects on DASA absorption properties prediction: comparing TD-DFT, CASPT2 and NEVPT2 [Materials,MDPI],2017   Vol. 10, No. 9, pp. 1025.

DOI: 10.3390/ma10091025

A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2016   Vol. 18, No. 8, pp. 6742-6753.

DOI: 10.1021/acs.jpclett.5b02792

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2016   Vol. 18, No. 11, pp. 7829-7836.

DOI: 10.1039/C5CP07938A

Two-photon-absorption DNA sensitization via solvated electron production: Unraveling photochemical pathways by molecular modeling and simulation [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2016   Vol. 18, No. 27, pp. 18598-18606.

DOI: 10.1039/C6CP02592G

Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects [Theoretical Chemistry Accounts,Springer Berlin Heidelberg],2016   Vol. 135, No. 3, pp. 1-11.

DOI: 10.1007/s00214-016-1814-z

From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents [Scientific reports,Nature Publishing Group],2016   Vol. 6, No. 1, pp. 1-10.

DOI: 10.1038/srep28480

Assessing one-and two-photon optical properties of boron containing arenes [The Journal of Physical Chemistry C,American Chemical Society],2016   Vol. 120, No. 32, pp. 17916-17926.

DOI: 10.1021/acs.jpcc.6b05493

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant [Chemical Science,Royal Society of Chemistry],2016   Vol. 7, No. 6, pp. 3879-3891.

DOI: 10.1039/C6SC00468G

Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics [The journal of physical chemistry letters,American Chemical Society],2016   Vol. 7, No. 4, pp. 622-626.

DOI: 10.1021/acs.jpclett.5b02792

Definition and determination of the triplet-triplet energy transfer reaction coordinate [The Journal of Chemical Physics,American Institute of Physics],2014   Vol. 140, No. 3, pp. 034102.

DOI: 10.1063/1.4861560

Following a photoinduced reconstructive phase transformation and its influence on the crystal integrity: powder diffraction and theoretical study [Angewandte Chemie International Edition,WILEY‐VCH Verlag],2014   Vol. 53, No. 26, pp. 6738-6742.

DOI: 10.1002/anie.201402515

Toward an optomechanical control of photoswitches by tuning their spectroscopical properties: Structural and dynamical insights into azobenzene [Journal of Chemical Theory and Computation,American Chemical Society],2014   Vol. 10, No. 1, pp. 312-323.

DOI: 10.1021/ct4007629

Chiral hydrogen bond environment providing unidirectional rotation in photoactive molecular motors [The journal of physical chemistry letters,American Chemical Society],2013   Vol. 4, No. 9, pp. 1389-1396.

DOI: 10.1021/jz302152v

E/Z Photochemical switches: syntheses, properties and applications [RSC advances,Royal Society of Chemistry],2013   Vol. 3, No. 18, pp. 6241-6266.

DOI: 10.1039/C2RA22363E

On the mechanism of the photocyclization of azadienes [Tetrahedron,Pergamon],2012   Vol. 68, No. 2, pp. 730-736.

DOI: 10.1016/j.tet.2011.10.101

Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies [Journal of chemical theory and computation,American Chemical Society],2012   Vol. 8, No. 4, pp. 1351-1359.

DOI: 10.1021/ct300114w

Structural substituent effect in the excitation energy of a chromophore: quantitative determination and application to S-nitrosothiols [Journal of Chemical Theory and Computation,American Chemical Society],2012   Vol. 8, No. 9, pp. 3293-3302.

DOI: 10.1021/ct300597u

Modulating Nitric Oxide Release by S-Nitrosothiol Photocleavage: Mechanism and Substituent Effects [The Journal of Physical Chemistry A,American Chemical Society],2012   Vol. 116, No. 26, pp. 7039-7049.

DOI: 10.1021/jp304707n

First principles study of photostability within hydrogen-bonded amino acids [Physical Chemistry Chemical Physics,Royal Society of Chemistry],2011   Vol. 13, No. 17, pp. 7805-7811.

DOI: 10.1039/C0CP02554B

Photoinduced proton transfer as a possible mechanism for highly efficient excited-state deactivation in proteins [The Journal of Physical Chemistry Letters,American Chemical Society],2010   Vol. 1, No. 1, pp. 425-428.

DOI: 10.1021/jz900262w