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Results: 19

Wei-Lu Ding, Xing-Liang Peng, Gang-Long Cui, Ze-Sheng Li, Lluís Blancafort, Quan-Song Li
Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior
ChemPhotoChem, 2019, 3, 814-824
DOI: 10.1002/cptc.201900112
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler
Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative
J. Phys. Chem. A, 2019, 123, 5356-5366
DOI: 10.1021/acs.jpca.9b04573
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Christopher Grieco, Forrest R. Kohl, Yuyuan Zhang, Sangeetha Natarajan, Lluís Blancafort, Bern Kohler
Intermolecular Hydrogen Bonding Modulates O-H Photodissociation in Molecular Aggregates of a Catechol Derivative
Photochem Photobiol, 2019, 95, 163-175
DOI: 10.1111/php.13035
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
DOI: 10.1039/c7sc04091a
OpenAccess: –
Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

Lluís Blancafort, Quan-Song Li, Annapaola Migani, Xing-Liang Peng, Ze-Sheng Li
Theoretical study of non-Hammett vs Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines
Phys. Chem. Chem. Phys., 2018, 20, 1181-1188
DOI: 10.1039/C7CP07281C
OpenAccess: –
Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

Lluís Blancafort, Alexander A. Voityuk
Thermally induced hopping model for long-range triplet excitation energy transfer in DNA
Phys. Chem. Chem. Phys., 2018, 20, 4997-5000
DOI: 10.1039/c7cp07811k
OpenAccess: –
Keywords: Computational chemistry, Electron and energy transfer, Photochemistry

Annapaola Migani, Lluís Blancafort
What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?
J. Am. Chem. Soc., 2017, 139, 11845–11856
DOI: 10.1021/jacs.7b05121
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photocatalysis, Light-driven synthesis, Reaction mechanisms

Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152H
OpenAccess: –
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

M Noguera, L Blancafort, M Sodupe, J Bertran
Canonical Watson–Crick base pair interactions in π → π* type triplet states
Molecular Physics, 2006, 104, 925-931
DOI: 10.1080/00268970500418349
OpenAccess: –
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

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