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Dr Basile Curchod - all publications

Chapter in book

  • Curchod, Basile F. E. (2020). Full and Ab Initio Multiple Spawning. In Quantum Chemistry and Dynamics of Excited States. González, Leticia & Lindh Roland John Wiley & Sons Ltd. 435.
  • Agostini, Federica, Curchod, Basile F. E., Vuilleumier, Rodolphe, Tavernelli, Ivano & Gross, E. K. U. (2020). TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter. In Handbook of Materials Modeling: Methods: Theory and Modeling. Andreoni, W. & Yip, S. Cham: Springer. 57-121.

Journal Article

  • Ibele, Lea M, Lassmann, Yorick , Martinez, Todd J. & Curchod, Basile F. E. (2021). Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane. Journal of Chemical Physics 154(10): 104110.
  • Ibele, Lea M. & Curchod, Basile F. E. (2020). A Molecular Perspective on Tully Models for Nonadiabatic Dynamics. Physical Chemistry Chemical Physics 22(27): 15183-15196.
  • Ibele, Lea M., Nicolson, Angus J. & Curchod, Basile F. E. (2020). Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians. Molecular Physics 118(8): e1665199.
  • Anstöter, Cate S., Curchod, Basile F. E. & Verlet, Jan R. R. (2020). Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore. Nature Communications 11: 2827.
  • Prlj, Antonio, Ibele, Lea M., Marsili, Emanuele & Curchod, Basile F.E. (2020). On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds. Journal of Physical Chemistry Letters 11(14): 5418-5425.
  • Curchod, Basile F. E., Glover, W. J. & Martinez, T. J. (2020). SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics. Journal of Physical Chemistry A 124(30): 6133-6143.
  • Pathak, Shashank, Ibele, Lea M., Boll, Rebecca, Callegari, Carlo, Demidovich, Alexander, Erk, Benjamin, Feifel, Raimund, Forbes, Ruaridh, Di Fraia, Michele, Giannessi, Luca, Hansen, Christopher S., Holland, David M. P., Ingle, Rebecca A., Mason, Robert, Plekan, Oksana, Prince, Kevin C., Rouzée, Arnaud, Squibb, Richard J., Tross, Jan, Ashfold, Michael N. R., Curchod, Basile F. E. & Rolles, Daniel (2020). Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening. Nature Chemistry 12: 795-800.
  • Chadwick, Mark, Curchod, Basile F. E., Scopelliti, Rosario, Fadaei Tirani, Farzaneh, Solari, Euro & Severin, Kay (2019). Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes. Angewandte Chemie International Edition 58(6): 1764-1767.
  • Keane, Theo, Rees, Thomas W., Baranoff, Etienne D. & Curchod, Basile F. E. (2019). Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes. Journal of Materials Chemistry C 7(22): 6564-6570.
  • Agostini, Federica & Curchod, Basile F. E. (2019). Different Flavors of Nonadiabatic Molecular Dynamics. Wiley Interdisciplinary Reviews: Computational Molecular Science 9(5): e1417.
  • Agostini, Federica, Gross, E.K.U. & Curchod, Basile F. E. (2019). Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction. Computational and Theoretical Chemistry 1151: 99-106.
  • Mignolet, Benoit & Curchod, Basile F. E. (2019). Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping. The Journal of Physical Chemistry A 123(16): 3582-3591.
  • Duchi, Marta, O'Hagan, Michael, Kumar, Rhea, Bennie, Simon, Galan, M. Carmen, Curchod, Basile F. E. & Oliver, Tom (2019). Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine. Physical Chemistry Chemical Physics 21(26): 14407-14417
  • Rogers, Joshua P., Anstöter, Cate Sara, Bull, James N, Curchod, Basile F. E. & Verlet, Jan R. R. (2019). Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C6F6)n (n = 1 – 5) and I(C6F6). The Journal of Physical Chemistry A 123(8): 1602-1612.
  • Mignolet, Benoit & Curchod, Basile F E (2019). Steering the outcome of a photochemical reaction - an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses. Journal of Chemical Physics 150(10): 101101.
  • Mignolet, B., Curchod, B. F. E., Remacle, R. & Martínez, T. J. (2019). Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses. Journal of Physical Chemistry Letters 10(4): 742-747.
  • Eymann, Leonard Y. M., Varava, Paul, Shved, Andrei M., Curchod, Basile F. E., Liu, Yizhu, Planes, Ophelie M., Sienkiewicz, Andrzej, Scopelliti, Rosario, Fadaei Tirani, Farzaneh & Severin, Kay (2019). Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‐Heterocyclic Olefins. Journal of the American Chemical Society 141(3): 17112-17116.
  • Mignolet, Benoit & Curchod, Basile F. E. (2018). A walk through the approximations of ab initio multiple spawning. The Journal of Chemical Physics 148(13): 134110.
  • Curchod, Basile F. E. & Martínez, Todd J. (2018). Ab Initio Nonadiabatic Quantum Molecular Dynamics. Chemical Reviews 118(7): 3305-3336.
  • Curchod, Basile F. E., Agostini, Federica & Tavernelli, Ivano (2018). CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects. European Physical Journal B 91(7): 168.
  • Suchan, Jiří, Hollas, Daniel, Curchod, Basile F. E. & Slavicek, Petr (2018). On the Importance of Initial Conditions for Excited-State Dynamics. Faraday Discussions 212: 307-330.
  • Agostini, Federica & Curchod, Basile F. E. (2018). When the Exact Factorization Meets Conical Intersections. The European Physical Journal B 91(7): 141.
  • 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: 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.