Pedro Braña Coto
Biography
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Investigador Científico (Research Scientist) of the CSIC at the Centro de Investigación en Nanomateriales y Nanotecnología (CINN, El Entrego, Asturias), in the Modelling and Simulation area, where he is Principal Investigator of the Theoretical Chemistry and Simulation Group (TCSim, https://theosim.com). PhD in Chemistry from the University of Oviedo (2003) with the thesis "Reacciones de interés medioambiental: análisis del comportamiento de las metodologías ab initio", supervised by Dr. José Ángel Sordo Gonzalo. (Description curated from publicly available data.) |
Profile
| Institution | CINN |
| Position | Research Scientist (Investigador Científico) |
| Home page | https://www.researchgate.net/scientific-contributions/Pedro-B-Coto-39819782 |
| Contact email | pedro.brana@csic.es |
| ORCID | 0000-0001-9199-8387 |
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Research
Research topics
Computational MethodsComputational models and simulationsBiomolecular simulation
Projects, networks, transfer & teaching
Funded projects 1
Publications 76 entries
- Mechanical Tuning of Singlet–Triplet Resonance for Efficient Triplet–Triplet Annihilation Upconversion Article · 25 Sep 2026
- Mixed quantum–classical simulations of intramolecular singlet fission Article · 16 Jul 2026
- Unraveling Charge and Energy Transfer in a Singlet Fission Donor–Acceptor Complex: An Ab Initio Quantum Dynamical Study Article · 25 Feb 2026
- Designing diphosphines towards photo- and electro-luminescent homoleptic Cu( i )/Ag( i ) complexes Article · 2026
- Ancestral Protein‐Based Lighting Article · 25 Jun 2025
View all (71 more)
- Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis Article · 18 Dec 2024
- Spin Mixing in Intramolecular Singlet Fission: A First-Principles-Based Quantum Dynamical Study Article · 11 Nov 2024
- Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state Article · 8 Jul 2024
- Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field Article · 20 May 2024
- Simple Encoded Circularly Polarized Protein Lighting Article · 16 May 2024
- [Ag(IPr)(bpy)][PF 6 ]: brightness and darkness playing with aggregation induced phosphorescence for light-emitting electrochemical cells Article · 2024
- Metastability and polymorphism in dihydroxybenzenes – implications for thermal energy storage Article · 2024
- Dual‐Phosphorescent Heteroleptic Silver(I) Complex in Long‐Lasting Red Light‐Emitting Electrochemical Cells Article · 13 May 2023
- Parallel versus Twisted Pentacenes: Conformational Impact on Singlet Fission Article · 2 Jun 2022
- Designing Artificial Fluorescent Proteins: Squaraine‐LmrR Biophosphors for High Performance Deep‐Red Biohybrid Light‐Emitting Diodes Article · 17 Jan 2022
- Molecular Transistor Controlled through Proton Transfer Article · 24 Dec 2020
- Recent Advances in Solid‐State Lighting Devices Using Transition Metal Complexes Exhibiting Thermally Activated Delayed Fluorescent Emission Mechanism Article · 14 Jun 2020
- Long-living and highly efficient bio-hybrid light-emitting diodes with zero-thermal-quenching biophosphors Article · 13 Feb 2020
- Versatile Homoleptic Naphthyl‐Acetylide Heteronuclear [Pt 2 M 4 (CC‐Np) 8 ] (M = Ag, Cu) Phosphors for Highly Efficient White and NIR Hybrid Light‐Emitting Diodes Article · 13 Nov 2019
- Deciphering Limitations to Meet Highly Stable Bio‐Hybrid Light‐Emitting Diodes Article · 15 Aug 2019
- Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers Article · 28 Jul 2019
- Single-Component Biohybrid Light-Emitting Diodes Using a White-Emitting Fused Protein Article · 20 Nov 2018
- Intermolecular Singlet Fission in Unsymmetrical Derivatives of Pentacene in Solution Article · 16 Nov 2018
- Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations Article · 26 Sep 2018
- When Fluorescent Proteins Meet White Light‐Emitting Diodes Article · 14 Jun 2018
- Merging Biology and Solid‐State Lighting: Recent Advances in Light‐Emitting Diodes Based on Biological Materials Article · 11 Apr 2018
- New Materials and Approaches for Advanced Optoelectronics Article · 30 Mar 2018
- Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach Article · 27 Mar 2018
- Unified model for singlet fission within a non-conjugated covalent pentacene dimer Article · 18 May 2017
- Controlling the Conductance of a Graphene–Molecule Nanojunction by Proton Transfer Article · 9 May 2017
- Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study Article · 1 Feb 2017
- Charge transport in C 60 -based single-molecule junctions with graphene electrodes Article · 2017
- Micropatterned Down‐Converting Coating for White Bio‐Hybrid Light‐Emitting Diodes Article · 26 Oct 2016
- From White to Red: Electric‐Field Dependent Chromaticity of Light‐Emitting Electrochemical Cells based on Archetypal Porphyrins Article · 11 Aug 2016
- Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers Article · 2016
- Easy and versatile coating approach for long-living white hybrid light-emitting diodes Article · 2016
- Cunning metal core: efficiency/stability dilemma in metallated porphyrin based light-emitting electrochemical cells Article · 2016
- Bioinspired Hybrid White Light‐Emitting Diodes Article · 13 Aug 2015
- Single-Molecule Junctions with Epitaxial Graphene Nanoelectrodes Article · 4 May 2015
- Singlet fission in pentacene dimers Article · 9 Apr 2015
- Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission Article · 30 Dec 2014
- Switching the conductance of a molecular junction using a proton transfer reaction Article · 16 Mar 2014
- A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne Article · 2014
- Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface Article · 21 Nov 2013
- The role of vibrations in single‐molecule charge transport: A case study of oligoynes with pyridine anchor groups Article · 30 Oct 2013
- Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water Article · 5 Jun 2013
- Charge Transport in Pentacene–Graphene Nanojunctions Article · 21 Feb 2013
- Synthesis and photophysics of novel biocompatible fluorescent oxocines and azocines in aqueous solution Article · 2013
- Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism Article · 2 Nov 2012
- Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions Article · 30 Jul 2012
- Orbital-Symmetry-Dependent Electron Transfer through Molecules Assembled on Metal Substrates Article · 20 Jan 2012
- On the role of the triplet state in the cis / trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore Article · 18 Apr 2011
- Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: ultrafast branching followed by a two-fold decay mechanism Article · 2011
- Single‐Electron Self‐Exchange between Cage Hydrocarbons and Their Radical Cations in the Gas Phase Article · 15 Feb 2010
- Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo Article · 24 Sep 2009
- Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain Article · 27 Aug 2009
- Do fluorescence and transient absorption probe the same intramolecular charge transfer state of 4-(dimethylamino)benzonitrile? Article · 15 Jul 2009
- DNA nucleobase properties and photoreactivity: Modeling environmental effects Article · 1 Jan 2009
- A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity Article · 2009
- Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine Article · 18 Oct 2008
- Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods Article · 29 May 2008
- Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore Article · May 2008
- Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin Article · 27 Feb 2008
- Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin Article · 28 Mar 2007
- The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution Article · 14 Nov 2006
- Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory Article · 10 Mar 2006
- A theoretical study on the mechanism of the reaction between Cl atoms and nitrobenzene Article · Jul 2004
- Diastereoselective Synthesis of the Indenylruthenium(II) Complexes [Ru(η 5 -C 9 H 7 ){κ 3 ( P,C,C ) - Ph 2 P(CH 2 CRCH 2 )}(PPh 3 )][PF 6 ] (R = H, Me): Enantiofacial Coordination, Hemilabile Properties, and Diastereoselective Nucleophilic Additions to κ 3 ( P,C,C )-Allylphosphine Ligands Article · 11 May 2004
- Unusual Intramolecular [2 + 2] Cycloaddition of Allyl and Vinylidene CC Bonds under Mild Conditions: A Theoretical Analysis Article · 11 Mar 2004
- Theoretical approach to the mechanism of reactions between halogen atoms and unsaturated hydrocarbons: The Cl + propene reaction Article · 30 Sep 2003
- The Hetero-Diels-Alder Addition of Sulfur Dioxide to 1-Fluorobuta-1,3-dienes: The Sofa Conformations Preferred by 6-Fluorosultines (6-Fluoro-3,6-dihydro-1,2-oxathiin-2-oxides) Enjoy Enthalpic and Conformational Anomeric Effects Article · 15 Mar 2002
- Chemical bond breaking/forming as a Franck–Condon electronic process Article · Mar 2002
- Mechanistic Aspects of the Abstraction of an Allylic Hydrogen in the Chlorine Atom Reaction with 2-Methyl-1,3-Butadiene (Isoprene) Article · 1 Oct 2001
- The hetero-Diels–Alder addition of sulfur dioxide: structure of the first crystalline sultine. Quantum calculations on the conformations of 6-fluoro-3,6-dihydro-1,2-oxathiine 2-oxides Article · 2001
- Potential Energy Surface for the Chlorine Atom Reaction with Ethylene: A Theoretical Study Article · 21 Oct 2000
- The role of bridged structures in the mechanism of the reaction between chlorine atom and ethylene Article · Aug 2000