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Department of Chemistry

Dr Basile Curchod

Personal web page

Assistant Professor in the Department of Chemistry
Telephone: +44 (0) 191 33 44065

Contact Dr Basile Curchod (email at basile.f.curchod@durham.ac.uk)

Biography

Basile F. E. Curchod obtained his PhD in theoretical chemistry in 2013 at EPFL (Lausanne, Switzerland), under the direction of Dr. Ivano Tavernelli and co-direction of Prof. Ursula Roethlisberger. He was then invited for a short stay in the laboratory of Prof. Clémence Corminboeuf (EPFL, Lausanne).
In early 2014, he was awarded an Early.PostDoc grant from the Swiss National Science Foundation to join the group of Prof. Todd J. Martínez at Stanford University (USA).
In December 2015, he initiated a short postdoctoral stay in the Theory Group directed by Prof. Eberhard K. U. Gross, at the Max Planck Institute in Halle (Germany).
He has then been awarded a Marie Curie Research Fellowship to join, in May 2016, the Centre for Computational Chemistry at the University of Bristol (UK), working with Dr. David R. Glowacki.
Since November 2017, he is Assistant Professor in Theoretical Chemistry at Durham University (UK).

Selected Publications

Journal Article

  • Curchod, Basile F. E., Sisto, Aaron & Martínez, Todd J. (2017). Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. The Journal of Physical Chemistry A 121(1): 265-276.
  • Micciarelli, M., Curchod, B. F. E., Bonella, S., Altucci, C., Valadan, M., Rothlisberger, U. & Tavernelli, I. (2017). Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 121(20): 3909-3917.
  • McGillen, Max R., Curchod, Basile F.E., Chhantyal-Pun, Rabi, Beames, Joseph M., Watson, Nathan, Khan, M. Anwar H., McMahon, Laura, Shallcross, Dudley E. & Orr-Ewing, Andrew J. (2017). Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere. ACS Earth and Space Chemistry 1(10): 664-672.
  • Curchod, Basile F. E. & Agostini, Federica (2017). On the Dynamics through a Conical Intersection. The Journal of Physical Chemistry Letters 8(4): 831-837.
  • Bennie, Simon J., Curchod, Basile F. E., Manby, Frederick R. & Glowacki, David R. (2017). Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies. The Journal of Physical Chemistry Letters 8(22): 5559-5565.
  • Marroux, Hugo J. B., Curchod, Basile F. E., Faradji, Charly A., Shuttleworth, Timothy A., Sparkes, Hazel A., Pringle, Paul G. & Orr-Ewing, Andrew J. (2017). Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex. Angewandte Chemie International Edition 56(44): 13713-13716.
  • Rees, Thomas W., Liao, JinFeng, Sinopoli, Alessandro, Male, Louise, Calogero, Giuseppe, Curchod, Basile F.E. & Baranoff, Etienne (2017). Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes. Inorganic Chemistry 56(16): 9903-9912.
  • Li, Zheng, Inhester, Ludger, Liekhus-Schmaltz, Chelsea, Curchod, Basile F. E., Snyder, James W., Medvedev, Nikita, Cryan, James, Osipov, Timur, Pabst, Stefan, Vendrell, Oriol, Bucksbaum, Phil & Martinez, Todd J. (2017). Ultrafast isomerization in acetylene dication after carbon K-shell ionization. Nature Communications 8(1): 453.
  • Curchod, Basile F. E., Agostini, Federica & Gross, E. K. U. (2016). An exact factorization perspective on quantum interferences in nonadiabatic dynamics. Journal of Chemical Physics 145(3): 034103.
  • Curchod, Basile F. E., Rauer, Clemens, Marquetand, Philipp, Gonzalez, Leticia & Martinez, Todd J. (2016). Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. Journal of Chemical Physics 144(10): 101102.
  • Mignolet, Benoit, Curchod, Basile F. E. & Martínez, Todd J. (2016). Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics 145(19): 191104.
  • Snyder Jr., James W., Curchod, Basile F. E. & Martinez, Todd J. (2016). GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D-3. Journal of Physical Chemistry Letters 7(13): 2444-2449.
  • Mignolet, Benoit, Curchod, Basile F. E. & Martinez, Todd J. (2016). Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. Angewandte Chemie International Edition 55(48): 14993-14996.
  • Marmier, Mathieu, Cecot, Giacomo, Curchod, Basile F. E., Pattison, Philip, Solari, Euro, Scopelliti, Rosario & Severin, Kay (2016). Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands. Dalton Transactions 45(20): 8422-8427.
  • Mathew, Simon, Astani, Negar Ashari, Curchod, Basile F. E., Delcamp, Jared H., Marszalek, Magdalena, Frey, Julien, Rothlisberger, Ursula, Nazeeruddin, Mohammad Khaja & Graetzel, Michael (2016). Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells. Journal of Materials Chemistry A 4(6): 2332-2339.
  • Wang, Yafei, Sun, Ning, Curchod, Basile F. E., Male, Louise, Ma, Dongge, Fan, Jiang, Liu, Yu, Zhu, Weiguo & Baranoff, Etienne (2016). Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs. Journal of Materials Chemistry C 4(17): 3738-3746.
  • Prlj, Antonio, Curchod, Basile F. E. & Corminboeuf, Clemence (2015). Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics 17(22): 14719-14730.
  • Baranoff, Etienne & Curchod, Basile F. E. (2015). FIrpic: archetypal blue phosphorescent emitter for electroluminescence. Dalton Transactions 44(18): 8318-8329.
  • Curchod, Basile F. E., Penfold, Thomas J., Rothlisberger, Ursula & Tavernelli, Ivano (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. CHEMPHYSCHEM 16(10): 2127-2133.
  • Prlj, Antonio, Curchod, Basile F. E., Fabrizio, Alberto, Floryan, Leonard & Corminboeuf, Clemence (2015). Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6(1): 13-21.
  • de Carvalho, Felipe Franco, Curchod, Basile F. E., Penfold, Thomas J. & Tavernelli, Ivano (2014). Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation. Journal of Chemical Physics 140(14): 144103.
  • Mathew, Simon, Yella, Aswani, Gao, Peng, Humphry-Baker, Robin, Curchod, Basile F. E., Ashari-Astani, Negar, Tavernelli, Ivano, Rothlisberger, Ursula, Nazeeruddin, Md. Khaja & Graetzel, Michael (2014). Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nature Chemistry 6(3): 242-247.
  • de Carvalho, Felipe Franco, Bouduban, Marine E. F., Curchod, Basile F. E. & Tavernelli, Ivano (2014). Nonadiabatic Molecular Dynamics Based on Trajectories. ENTROPY 16(1): 62-85.
  • Frey, Julien, Curchod, Basile F. E., Scopelliti, Rosario, Tavernelli, Ivano, Rothlisberger, Ursula, Nazeeruddin, Mohammad K. & Baranoff, Etienne (2014). Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. DALTON TRANSACTIONS 43(15): 5667-5679.
  • Curchod, Basile F. E., Penfold, Thomas J., Rothlisberger, Ursula & Tavernelli, Ivano (2013). Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. CHIMIA 67(4): 218-221.
  • Yella, Aswani, Humphry-Baker, Robin, Curchod, Basile F. E., Astani, Negar Ashari, Teuscher, Joel, Polander, Lauren E., Mathew, Simon, Moser, Jacques-E., Tavernelli, Ivano, Rothlisberger, Ursula, Graetzel, Michael, Nazeeruddin, Md. Khaja & Frey, Julien (2013). Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells. CHEMISTRY OF MATERIALS 25(13): 2733-2739.
  • Curchod, Basile F. E., Penfold, Thomas J., Rothlisberger, Ursula & Tavernelli, Ivano (2013). Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. CENTRAL EUROPEAN JOURNAL OF PHYSICS 11(9): 1059-1065.
  • Tavernelli, Ivano, Curchod, Basile F. E. & Rothlisberger, Ursula (2013). Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 245.
  • Curchod, Basile F. E. & Tavernelli, Ivano (2013). On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping. JOURNAL OF CHEMICAL PHYSICS 138(18): 184112.
  • Isborn, Christine M., Mar, Brendan D., Curchod, Basile F. E., Tavernelli, Ivan & Martinez, Todd J. (2013). The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules. JOURNAL OF PHYSICAL CHEMISTRY B 117(40): 12189-12201.
  • Polander, Lauren E., Yella, Aswani, Curchod, Basile F. E., Astani, Negar Ashari, Teuscher, Joel, Scopelliti, Rosario, Gao, Peng, Mathew, Simon, Moser, Jacques-E., Tavernelli, Ivano, Rothlisberger, Ursula, Graetzel, Michael, Nazeeruddin, Md. Khaja & Frey, Julien (2013). Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 52(33): 8731-8735.
  • Curchod, Basile F. E., Rothlisberger, Ursula & Tavernelli, Ivano (2013). Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory. CHEMPHYSCHEM 14(7, SI): 1314-1340.
  • Polander, Lauren E., Yella, Aswani, Teuscher, Joel, Humphry-Baker, Robin, Curchod, Basile F. E., Astani, Negar Ashari, Gao, Peng, Moser, Jacques-E., Tayernelli, Ivano, Rothlisberger, Ursula, Graetzel, Michael, Nazeeruddin, Md. Khaja & Frey, Julien (2013). Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells. CHEMISTRY OF MATERIALS 25(13): 2642-2648.
  • Kessler, Florian, Curchod, Basile F. E., Tavernelli, Ivano, Rothlisberger, Ursula, Scopelliti, Rosario, Di Censo, Davide, Graetzel, Michael, Nazeeruddin, Md. Khaja & Baranoff, Etienne (2012). A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 51(32): 8030-8033.
  • Baranoff, Etienne, Curchod, Basile F. E., Frey, Julien, Scopelliti, Rosario, Kessler, Florian, Tavernelli, Ivano, Rothlisberger, Ursula, Graetzel, Michael & Nazeeruddin, Md. Khaja (2012). Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes. INORGANIC CHEMISTRY 51(1): 215-224.
  • Curchod, Basile F. E., Rothlisberger, Ursula & Tavernelli, Ivano (2012). Excited State Dynamics with Quantum Trajectories. CHIMIA 66(4): 174-177.
  • Baranoff, Etienne, Curchod, Basile F. E., Monti, Filippo, Steimer, Frederic, Accorsi, Gianluca, Tavernelli, Ivano, Rothlisberger, Ursula, Scopelliti, Rosario, Graetzel, Michael & Nazeeruddin, Md Khaja (2012). Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes. INORGANIC CHEMISTRY 51(2): 799-811.
  • Curchod, Basile F. E., Penfold, Thomas J., Rothlisberger, Ursula & Tavernelli, Ivano (2012). Local control theory in trajectory-based nonadiabatic dynamics (vol 84, 042507, 2011). PHYSICAL REVIEW A 85(4): 049902.
  • Marin-Suarez, Marta, Curchod, Basile F. E., Tavernelli, Ivano, Rothlisberger, Ursula, Scopelliti, Rosario, Jung, Il, Di Censo, Davide, Graetzel, Michael, Fernando Fernandez-Sanchez, Jorge, Fernandez-Gutierrez, Alberto, Nazeeruddin, Md. Khaja & Baranoff, Etienne (2012). Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing. CHEMISTRY OF MATERIALS 24(12): 2330-2338.
  • Penfold, Thomas J., Curchod, Basile F. E., Tavernelli, Ivano, Abela, Rafael, Rothlisberger, Ursula & Chergui, Majed (2012). Simulations of X-ray absorption spectra: the effect of the solvent. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14(26): 9444-9450.
  • Curchod, Basile F. E., Penfold, Thomas J., Rothlisberger, Ursula & Tavernelli, Ivano (2011). Local control theory in trajectory-based nonadiabatic dynamics. PHYSICAL REVIEW A 84(4): 042507.
  • Curchod, Basile F. E., Campomanes, Pablo, Laktionov, Andrey, Neri, Marilisa, Penfold, Thomas J., Vanni, Stefano, Tavernelli, Ivano & Rothlisberger, Ursula (2011). Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena. CHIMIA 65(5): 330-333.
  • Tavernelli, Ivano, Curchod, Basile F. E. & Rothlisberger, Ursula (2011). Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water. CHEMICAL PHYSICS 391(1): 101-109.
  • Brunk, Elizabeth, Ashari, Negar, Athri, Prashanth, Campomanes, Pablo, de Carvalho, F. Franco, Curchod, Basile F. E., Diamantis, Polydefkis, Doemer, Manuel, Garrec, Julian, Laktionov, Andrey, Micciarelli, Marco, Neri, Marilisa, Palermo, Giulia, Penfold, Thomas J., Vanni, Stefano, Tavernelli, Ivano & Rothlisberger, Ursula (2011). Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems. CHIMIA 65(9): 667-671.
  • Curchod, Basile F. E. & Rotzinger, Francois P. (2011). The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion. INORGANIC CHEMISTRY 50(18): 8728-8740.
  • Curchod, Basile F. E., Tavernelli, Ivano & Rothlisberger, Ursula (2011). Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(8): 3231-3236.
  • Tavernelli, Ivano, Curchod, Basile F. E. & Rothlisberger, Ursula (2010). Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach. PHYSICAL REVIEW A 81(5): 052508.
  • Tavernelli, Ivano, Curchod, Basile F. E., Laktionov, Andrey & Rothlisberger, Ursula (2010). Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond. JOURNAL OF CHEMICAL PHYSICS 133(19): 194104.
  • Dutta, Barnali, Curchod, Basile F. E., Campomanes, Pablo, Solari, Euro, Scopelliti, Rosario, Rothlisberger, Ursula & Severin, Kay (2010). Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps. CHEMISTRY-A EUROPEAN JOURNAL 16(28): 8400-8409.
  • Tavernelli, Ivano, Curchod, Basile F. E. & Rothlisberger, Ursula (2009). On nonadiabatic coupling vectors in time-dependent density functional theory. JOURNAL OF CHEMICAL PHYSICS 131(19): 196101.

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