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Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

1, 2023

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

Frontiers in chemistry, 2023-04, Vol.11, p.1171848-1171848

2023

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

International journal of molecular sciences, 2022-05, Vol.23 (10), p.5855

2022

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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, 2023-02, Vol.24 (3), p.2517

2023

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Level of Theory and Solvent Effects on DASA Absorption Properties Prediction: Comparing TD-DFT, CASPT2 and NEVPT2

Materials, 2017-09, Vol.10 (9), p.1025

2017

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Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (43), p.27501-27509

2018

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

Viruses, 2022-06, Vol.14 (6), p.1282

2022

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E/Z Photochemical switches: syntheses, properties and applications

RSC advances, 2013-01, Vol.3 (18), p.6241

2013

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E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families

Molecules (Basel, Switzerland), 2021-12, Vol.26 (23), p.7379

2021

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

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (37), p.25662-25670

2017

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Reaction dynamics of the chimeric channelrhodopsin C1C2

Scientific reports, 2017-08, Vol.7 (1), p.7217-12, Article 7217

2017

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

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 57

2016

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

Scientific reports, 2017-08, Vol.7 (1), p.8885-10, Article 8885

2017

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Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7829-7836

2016

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Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

Frontiers in chemistry, 2018-04, Vol.6, p.86

2018

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

Chemical science (Cambridge), 2016-01, Vol.7 (6), p.3879-3891

2016

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Controlling Antimicrobial Activity of Quinolones Using Visible/NIR Light-Activated BODIPY Photocages

Pharmaceutics, 2022-05, Vol.14 (5), p.1070

2022

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Following a Photoinduced Reconstructive Phase Transformation and its Influence on the Crystal Integrity: Powder Diffraction and Theoretical Study

Angewandte Chemie (International ed.), 2014-06, Vol.53 (26), p.6738-6742

International ed. in English, 2014

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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, 2022-06, Vol.13 (21), p.4642-4649

2022

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

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (46), p.26787-26795

2020

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

RSC advances, 2017-01, Vol.7 (18), p.10992-10999

2017

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

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.4228-4240

2019

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The role of CO detachment in fungal bioluminescence: thermally excited state induced pathways

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.26787-26795

2020

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The role of CO 2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.26787-26795

2020

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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 (Cambridge), 2022-05, Vol.13 (2), p.698-615

2022

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Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

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

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

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

Level of Theory and Solvent Effects on DASA Absorption Properties Prediction: Comparing TD-DFT, CASPT2 and NEVPT2

Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2

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

E/Z Photochemical switches: syntheses, properties and applications

E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families

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

Reaction dynamics of the chimeric channelrhodopsin C1C2

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

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

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

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

Controlling Antimicrobial Activity of Quinolones Using Visible/NIR Light-Activated BODIPY Photocages

Following a Photoinduced Reconstructive Phase Transformation and its Influence on the Crystal Integrity: Powder Diffraction and Theoretical Study

Hijacking of Cellular Functions by Severe Acute Respiratory Syndrome Coronavirus-2. Permeabilization and Polarization of the Host Lipid Membrane by Viroporins

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

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

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

The role of CO detachment in fungal bioluminescence: thermally excited state induced pathways

The role of CO 2 detachment in fungal bioluminescence: thermally vs. excited state induced pathways

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

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