Articles

Deciphering the Luminescence Spectral Shape of an Oxyluciferin Analogue through a Mixed Quantum-Classical Approach

The Journal of Physical Chemistry B (doi.org/10.1021/acs.jpcb.4c06683)

Light-controlled assembly and disassembly of cyclodextrin-bisazobenzene supramolecular complexes

European Polymer Journal, 229 (16), 13849 (doi.org/10.1016/j.eurpolymj.2025.113849)

A predictive screening tool to evaluate the efficiency of Z/E photoisomerizable molecular switches

Communications Physics, 7 (327) (doi.org/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, 20 (10), 4239-4253 (doi.org/10.1021/ACS.JCTC.4C00009)

Introduction to molecular photophysics

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 3-49 (doi.org/10.1016/B978-0-323-91738-4.00017-8)

Theoretical grounds in molecular photochemistry

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Elsevier), pp. 51-66 (doi.org/10.1016/B978-0-323-91738-4.00019-1)

Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar-Thermal Building Block

ChemPhotoChem, 7 (4), e202200214 (doi.org/10.1002/CPTC.202200214)

Production of Dihydrogen Using Ammonia Borane as Reagent and Pyrazole as Catalyst

ChemPhysChem, 24 (17), e202300214 (doi.org/10.1002/CPHC.202300214)

An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference

Journal of Chemical Theory and Computation, 19 (18), 6392–6401 (doi.org/10.1021/acs.jctc.3c00490)

Reversible Light-Induced Dimerization of Secondary Face Azobenzene-Functionalized β-Cyclodextrin Derivatives

The Journal of Organic Chemistry, 88 (13), 8674–8689 (doi.org/10.1021/acs.joc.3c00564)

Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue

Physical Chemistry Chemical Physics, 25 (6), 5007-5020 (doi.org/10.1039/D2CP05701H)

Electro- and photochemical H2 generation by Co(ii) polypyridyl-based catalysts bearing ortho-substituted pyridines

Sustainable Energy and Fuels, 7 (14), 3384-3394 (doi.org/10.1039/D3SE00295K)

Binding of Nitriles and Isonitriles to V(III) and Mo(III) Complexes: Ligand vs Metal Controlled Mechanism

Inorganic Chemistry, 62 (27), 10559-10571 (doi.org/10.1021/ACS.INORGCHEM.3C00595)

Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants

International Journal of Molecular Sciences, 24 (3), 2517 (doi.org/10.3390/IJMS24032517)

Taking up the quest for novel molecular solar thermal systems: Pros and cons of storing energy with cubane and cubadiene

Frontiers in Chemistry, 11, 1171848 (doi.org/10.3389/FCHEM.2023.1171848)

Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease

International Journal of Molecular Sciences, 23 (10), 5855 (doi.org/10.3390/IJMS23105855)

Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement

The Journal of Organic Chemistry, 87 (19), 12586–12595 (doi.org/10.1021/acs.joc.2c00720)

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, 13 (20), 6098-6105 (doi.org/10.1039/D2SC00108J)

Design of Improved Molecular Solar-Thermal Systems by Mechanochemistry: The Case of Azobenzene

Advanced Sustainable Systems, 6 (7), 2200097 (doi.org/10.1002/ADSU.202200097)

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, 13 (21), 4642-4649 (doi.org/10.1021/ACS.JPCLETT.2C01102)

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, 61 (1), 328-337 (doi.org/10.1021/ACS.INORGCHEM.1C02887)

Specific Recognition of the 5′-Untranslated Region of West Nile Virus Genome by Human Innate Immune System

Viruses, 14 (6), 1282 (doi.org/10.3390/V14061282)

E/z molecular photoswitches activated by two-photon absorption: Comparison between different families

Molecules, 26 (23), 7379 (doi.org/10.3390/MOLECULES26237379)

Computational Spectroscopy and Photophysics in Complex Biological Systems: Towards an in Silico Photobiology

RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), 202-246 (doi.org/10.1039/9781788015882-00202)

Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection

Physical Chemistry Chemical Physics, 23 ( 40), 22957-22971 (doi.org/10.1039/D1CP02967C)

Rationalizing Photo-Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands

ChemSusChem, 14 (8), 1874-1885 (doi.org/10.1002/CSSC.202100161)

Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses

Journal of Physical Chemistry Letters, 12 (42), 10277-10283 (doi.org/10.1021/ACS.JPCLETT.1C03071)

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, 17 (9), 5429-5439 (doi.org/10.1021/ACS.JCTC.1C00291)

Allyl amino-thioxanthone derivatives as highly efficient visible light H-donors and co-polymerizable photoinitiators

Polymer Chemistry, 11 (26), 4297-4312 (doi.org/10.1039/D0PY00551G)

Fungal Light Emitter: Understanding Its Chemical Nature and pH-Dependent Emission in Water Solution

The Journal of Organic Chemistry, 85 (8), 5503–5510 (doi.org/10.1021/acs.joc.0c00246)

Light emission colour modulation study of oxyluciferin synthetic analogues via QM and QM/MM approaches

Phys. Chem. Chem. Phys. 22, 82-91 (doi.org/10.1039/C9CP04687A)

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, 139 (3), 65 (doi.org/10.1007/S00214-020-2555-6)

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, 39 (15), 2907-2916 (doi.org/10.1021/ACS.ORGANOMET.0C00404)

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

Physical Chemistry Chemical Physics, 22 (27), 15496-15508 (doi.org/10.1039/D0CP01823F)

Insights into the mechanism of photosynthetic H2 evolution catalyzed by a heptacoordinate cobalt complex

Sustainable Energy and Fuels, 4 (2), 589-599 (doi.org/10.1039/C9SE00434C)

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

Journal of Proteome Research, 19 (11), 4291-4315 (doi.org/10.1021/ACS.JPROTEOME.0C00779)

Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses

Journal of Physical Chemistry Letters, 11 (14), 5661-5667 (doi.org/10.1021/ACS.JPCLETT.0C01097)

The role of CO2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

Physical chemistry chemical physics, 22 (46), 26787-26795 (doi.org/10.1039/D0CP05037G)

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, 11 (21), 9272-9281 (doi.org/10.1021/ACS.JPCLETT.0C02203)

Trans -to- cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry

Physical Chemistry Chemical Physics, 22 (8), 4749-4757 (doi.org/10.1039/C9CP06565B)

Far Red Fluorescent Proteins: Where Is the Limit of the Acylimine Chromophore?

Journal of Chemical Theory and Computation, 15 (7), 4228-4240 (doi.org/10.1021/ACS.JCTC.9B00070)

pH-Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate

ChemPhotoChem, 3 (19), 1219-1230 (doi.org/10.1002/cptc.201900150)

Design and Synthesis of Metronidazole-Based Photoswitches With Potential Biological Applications

ChemPhotoChem, 3 (6), 425-430 (doi.org/10.1002/cptc.201900035)

From Light Absorption to Cyclization: Structure and Solvent Effects in Donor-Acceptor Stenhouse Adducts

ChemPhotoChem, 3 (9), 866-873 (doi.org/10.1002/CPTC.201900102)

The Puzzling Monopentamethylcyclopentadienyltitanium(III) Dichloride Reagent: Structure and Properties

Inorganic Chemistry, 58 (8), 5314–5324 (doi.org/10.1021/acs.inorgchem.9b00437)

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

Journal of Physical Chemistry Letters, 10 (22), 7133-7140 (doi.org/10.1021/ACS.JPCLETT.9B02911)

Theoretical Studies of Chemiluminescence

A Comprehensive Guide to Chemiluminescence, Nova Sciences Publisher (978-1-53616-170-0)

The role of solvation models on the computed absorption and emission spectra: The case of fireflies oxyluciferin

Phys. Chem. Chem. Phys., 21, 4613-4623 (doi.org/10.1039/C8CP07352J)

Photoreactivity Control Mediated by Molecular Force Probes in Stilbene

The Journal of Physical Chemistry Letters, 10 (5), 1063–1067 (doi.org/10.1021/acs.jpclett.8b03802)

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Molecules, 24 (9), 1653 (doi.org/10.3390/molecules24091653)

Mechanochemical Improvement of Norbornadiene-Based Molecular Solar-Thermal Systems Performance

ACS Sustainable Chemistry and Engineering, 7 (24), 19496-19504 (doi.org/10.1021/ACSSUSCHEMENG.9B04503)

Effect of Protein Conformation and AMP Protonation State on Fireflies’ Bioluminescent Emission

Molecules, 24 (8), 1565 (doi.org/10.3390/molecules24081565)

Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State

ChemPhotoChem, 3 (9), 925-932 (doi.org/10.1002/CPTC.201900067)

Retinal inspired photoswitches: from the isomerization mechanisms toward recent applications

Photoisomerization: causes, behavior, and effects (Nova Science Publishers), 189-238 (dialnet.unirioja.es/servlet/articulo?codigo=7022358)

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, 21 (31), 16981-16988 (doi.org/10.1039/C9CP03147B)

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

Journal of Chemical Theory and Computation, 14 (5), 2570-2585 (doi.org/10.1021/ACS.JCTC.7B01208)

Molecular Switching by Electron Holes

Chem, 4 (7), 1488-1489 (doi.org/10.1039/C7PP00439G)

Modelling chemical reactions by QM/MM calculations: the case of the tautomerization in fireflies bioluminescent systems

Frontiers in Chemistry, 6, 116 (doi.org/10.3389/fchem.2018.00116)

Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water

Journal of Chemical Theory and Computation, 14 (4), 2117–2126 (doi.org/10.1021/acs.jctc.7b01240)

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

Photochemical and Photobiological Sciences, 17 (3), 323-331 (doi.org/10.1039/C7PP00439G)

Ab initio molecular dynamics of thiophene: The interplay of internal conversion and intersystem crossing

Physical Chemistry Chemical Physics, 19 (37), 25662-25670 (doi.org/10.1039/C7CP05061E)

Mechanism and Scope of Phosphinidene Transfer from Dibenzo-7-phosphanorbornadiene Compounds

Journal of the American Chemical Society, 139 (31), 10822–10831 (doi.org/10.1021/jacs.7b05464)

Deciphering the photosensitization mechanisms of hypericin towards biological membranes

Physical Chemistry Chemical Physics, 19 (34), 23187-23193 (doi.org/10.1039/C7CP03723F)

Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes

Journal of Chemical Theory and Computation, 13 (2), 727–736 (doi.org/10.1021/acs.jctc.6b01020)

Tetrahydropyranodiquinolin-8-amines as new, non hepatotoxic, antioxidant, and acetylcholinesterase inhibitors for Alzheimer's disease therapy

European Journal of Medicinal Chemistry, 126, 576-589 (doi.org/10.1016/j.ejmech.2016.11.050)

Rational Design and Synthesis of Efficient Sunscreens To Boost the Solar Protection Factor

Angewandte Chemie International Edition, 56 (10), 2632-2635 (doi.org/10.1002/ange.201611627)

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process

Scientific Reports, 7 (1), 8885 (doi.org/10.1038/S41598-017-09406-8)

Level of theory and solvent effects on DASA absorption properties prediction: Comparing TD-DFT, CASPT2 and NEVPT2

Materials, 10 (9), 1025 (doi.org/10.3390/MA10091025)

Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence

RSC Advances, 7, (18), 10992-10999 (doi.org/10.1039/C6RA28616J)

Photophysics of the singlet oxygen sensor green chromophore: Self-production of 1O2 explained by molecular modeling

Journal of Physical Chemistry B, 121 (32), 7586-7592 (doi.org/10.1021/ACS.JPCB.7B04383)

Reaction dynamics of the chimeric channelrhodopsin

Scientific Reports, 7 (1), 7217 (doi.org/10.1038/S41598-017-07363-W)

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, 73 (4), 544-549 (doi.org/10.1107/S2052520617008241)

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

Chemical Science, 7 (6), 3879-3891 (doi.org/10.1039/C6SC00468G)

Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes

Journal of Physical Chemistry C, 120 (32), 17916-17926 (doi.org/10.1021/ACS.JPCC.6B05493)

Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties

The Journal of Organic Chemistry, 81 (15), 6292–6302 (doi.org/10.1021/acs.joc.6b00892)

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

Journal of Physical Chemistry Letters, 7 (4), 622-626 (doi.org/10.1021/ACS.JPCLETT.5B02792)

From non-covalent binding to irreversible DNA lesions: Nile blue and nile red as photosensitizing agents

Scientific Reports, 6 (1), 28480 (doi.org/10.1038/SREP28480)

Hydrogen abstraction by photoexcited benzophenone: Consequences for DNA photosensitization

Physical Chemistry Chemical Physics, 18 (11), 7829-7836 (doi.org/10.1039/C5CP07938A)

Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects

Theoretical Chemistry Accounts, 135 (3), 1-11 (doi.org/10.1007/S00214-016-1814-Z)

Two-photon-absorption DNA sensitization: Via solvated electron production: Unraveling photochemical pathways by molecular modeling and simulation

Physical Chemistry Chemical Physics, 18 (27), 18598-18606 (doi.org/10.1039/C6CP02592G)

Mechanical forces alter conical intersections topology

Journal of Chemical Theory and Computation, 11 (8), 3740–3745 (doi.org/10.1021/acs.jctc.5b00375)

Hydantoin-Based Molecular Photoswitches

The Journal of Organic Chemistry, 80 (8), 3929–3939 (doi.org/10.1021/acs.joc.5b00244)

Definition and determination of the triplet-triplet energy transfer reaction coordinate

Journal of Chemical Physics, 140 (3) (doi.org/10.1063/1.4861560)

Toward an optomechanical control of photoswitches by tuning their spectroscopical properties: Structural and dynamical insights into Azobenzene

Journal of Chemical Theory and Computation, 10 (1), 312-323 (doi.org/10.1021/CT4007629)

Effect of branched alcohols on phase behavior and rheology of nonionic surfactant systems

Journal of Chemical & Engineering Data, 59 (8), 2634–2641 (doi.org/10.1021/je5004109)

Modulating nitric oxide release by S-nitrosothiol photocleavage: Mechanism and substituent effects

Journal of Physical Chemistry A, 116 (26), 7039-7049 (doi.org/10.1021/JP304707N)

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, 8 (4), 1351-1359 (doi.org/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, 8 (9), 3293-3302 (doi.org/10.1021/CT300597U)

First principles study of photostability within hydrogen-bonded amino acids

Physical Chemistry Chemical Physics, 13 (17), 7805-7811 (doi.org/10.1039/C0CP02554B)

Photoinduced proton transfer as a possible mechanism for highly efficient excited-state deactivation in proteins

Journal of Physical Chemistry Letters, 1 (1), 425-428 (doi.org/10.1021/JZ900262W)