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2022

Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers

Authors: Daniel Bosch, Jun Wang, Lluís Blancafort

Chemical Science, 2022, 13, 31, 8942-8946

DOI: 10.1039/d2sc02461f

Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

2021

Action spectroscopy of the isolated red Kaede fluorescent protein chromophore

Authors: Neville J. A. Coughlan, Mark H. Stockett, Christina Kjær, Eleanor K. Ashworth, Philip C. Bulman Page, Stephen R. Meech, Steen Brøndsted Nielsen, Lluís Blancafort, W. Scott Hopkins, James N. Bull

The Journal of Chemical Physics, 2021, 155, 12

DOI: 10.1063/5.0063258

Keywords: Computational chemistry, Excited states, Spectroscopy

Stability and Optical Absorption of a Comprehensive Virtual Library of Minimal Eumelanin Oligomer Models**

Authors: Jun Wang, Lluís Blancafort

Angewandte Chemie International Edition, 2021, 60, 34, 18800-18809

DOI: 10.1002/anie.202106289

Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Rapid Activation of Diazirine Biomaterials with the Blue Light Photocatalyst

Authors: Ivan Djordjevic, Gautama Wicaksono, Ivan Šolić, Juhi Singh, Tanvi Sushil Kaku, Sierin Lim, Elwin Wei Jian Ang, Lluís Blancafort, Terry W. J. Steele

ACS Applied Materials & Interfaces, 2021, 13, 31, 36839-36848

DOI: 10.1021/acsami.1c08581

Keywords: Computational chemistry, Excited states, Photochemistry

How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes

Authors: Olga A. Stasyuk, Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk

ChemPhysChem, 2021, 22, 12, 1178-1186

DOI: 10.1002/cphc.202100285

Keywords: Electron and energy transfer, Excited states, Fullerenes, Nanocages, Photovoltaic materials

[10]CPP‐Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer

Authors: Olga A. Stasyuk, Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk

Chemistry – A European Journal, 2021, 27, 34, 8737-8744

DOI: 10.1002/chem.202005516

Keywords: Electron and energy transfer, Endohedral fullerenes, Excited states, Fullerenes, Photovoltaic materials

Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds**

Authors: Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova

Angewandte Chemie International Edition, 2021, 60, 18, 10255-10265

DOI: 10.1002/anie.202100261

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Stability Studies of New Caged bis‐deoxy‐coelenterazine Derivatives and Their Potential Use as Cellular pH Probes

Authors: Germano Giuliani, Assunta Merolla, Marco Paolino, Annalisa Reale, Mario Saletti, Lluís Blancafort, Andrea Cappelli, Fabio Benfenati, Fabrizia Cesca

Photochemistry and Photobiology, 2021, 97, 2, 343-352

DOI: 10.1111/php.13347

Keywords: Excited states, Photochemistry

Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

Authors: Alexander Brinkmeier, Kristian E. Dalle, Lorenzo D’Amore, Roland A. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer

Journal of the American Chemical Society, 2021, 143, 42, 17751-17760

DOI: 10.1021/jacs.1c08645

Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Homogeneous catalysis, Oxidation

Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2•– or 1O2

Authors: Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi

JACS Au, 2021, 1, 10, 1601-1611

DOI: 10.1021/jacsau.1c00239

Keywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms

Photoinduced electron transfer in mechanically interlocked suit[3]ane systems

Authors: A. J. Stasyuk, O. A. Stasyuk, M. Solà, A. A. Voityuk

Journal of Materials Chemistry C, 2021, 9, 30, 9436-9445

DOI: 10.1039/d1tc01673c

Keywords: Electron and energy transfer, Excited states, Nanocages, Photovoltaic materials, Supramolecular chemistry

Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?

Authors: Ricardo Pino-Rios, Rodrigo Báez-Grez, Miquel Solà

Physical Chemistry Chemical Physics, 2021, 23, 24, 13574-13582

DOI: 10.1039/d1cp01441b

Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states

Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny

Journal of Materials Chemistry C, 2021, 9, 19, 6225-6233

DOI: 10.1039/d1tc00062d

Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

2020

Covalent Functionalization of Single-Walled Carbon Nanotubes by the Bingel Reaction for Building Charge-Transfer Complexes

Authors: Olga A. Stasyuk, Anton J. Stasyuk, Alexander A. Voityuk, Miquel Solà

The Journal of Organic Chemistry, 2020, 85, 18, 11721-11731

DOI: 10.1021/acs.joc.0c01384

Keywords: Computational chemistry, Cycloaddition, Excited states, Photochemistry, Photovoltaic materials

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin

The Journal of Physical Chemistry Letters, 2020, 11, 15, 5920-5925

DOI: 10.1021/acs.jpclett.0c01438

Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

Core carbo‐mer of an Extended Tetrathiafulvalene: Redox‐Controlled Reversible Conversion to a carbo‐Benzenic Dication

Authors: Dymytrii Listunov, Ole Hammerich, Irving Caballero‐Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José‐Luis Maldonado, Gabriel Ramos‐Ortiz, Mogens Brøndsted Nielsen, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2020, 26, 47, 10707-10711

DOI: 10.1002/chem.202001700

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Locating Cytosine Conical Intersections by Laser Experiments andAb InitioCalculations

Authors: Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler

The Journal of Physical Chemistry Letters, 2020, 11, 9, 3203-3210

DOI: 10.1021/acs.jpclett.0c00779

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Unusual Through‐Space Interactions between Oxygen Atoms that Mediate Inverse Morphochromism of an AIE Luminogen

Authors: Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluís Blancafort, Ben Zhong Tang

Angewandte Chemie International Edition, 2020, 59, 22, 8552-8559

DOI: 10.1002/anie.201908573

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Real-space analysis

Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

Authors: J. Pablo Martínez, Miquel Solà

The Journal of Physical Chemistry A, 2020, 124, 7, 1300-1305

DOI: 10.1021/acs.jpca.9b10097

Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials

CaproGlu: Multifunctional tissue adhesive platform

Authors: Ivan Djordjevic, Oleksandr Pokholenko, Ankur Harish Shah, Gautama Wicaksono, Lluis Blancafort, John V. Hanna, Samuel J. Page, Himansu Sekhar Nanda, Chee Bing Ong, Sze Ryn Chung, Andrew Yuan Hui Chin, Duncan McGrouther, Muntasir Mannan Choudhury, Fang Li, Jonathan Shunming Teo, Lui Shiong Lee, Terry W.J. Steele

Biomaterials, 2020, 260, 120215

DOI: 10.1016/j.biomaterials.2020.120215

Keywords: Excited states, Photochemistry

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