Staff profile

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.
In November 2017, he became Assistant Professor in Theoretical Chemistry at Durham University (UK), and in September 2018 he was awarded an ERC Starting Grant.

• Nonadiabatic dynamics
• Theoretical photochemistry
• Theory of coupled electron-nuclear dynamics
• Application to atmospheric molecules and energy-related devices

Chapter in book

• Full and Ab Initio Multiple Spawning
  
  Curchod, B. F. (2020). Full and Ab Initio Multiple Spawning. In L. González & L. Roland (Eds.), Quantum Chemistry and Dynamics of Excited States. John Wiley & Sons Ltd. https://doi.org/10.1002/9781119417774.ch14
• TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter
  
  Agostini, F., Curchod, B. F., Vuilleumier, R., Tavernelli, I., & Gross, E. (2018). TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter. In W. Andreoni & S. Yip (Eds.), Handbook of materials modeling : methods : theory and modeling. (pp. 1-47). Springer Verlag. https://doi.org/10.1007/978-3-319-44677-6_43

Journal Article

• On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory
  
  Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2024). On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 128(27), 5314-5320. https://doi.org/10.1021/acs.jpca.4c02503
• On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2).
  
  Taylor, J. T., Tozer, D. J., & Curchod, B. F. E. (2023). On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2). The Journal of Chemical Physics, 159(21), Article 214115. https://doi.org/10.1063/5.0176140
• From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom
  
  Klimash, A., Prlj, A., Yufit, D., Mallick, A., Curchod, B., McGonigal, P., Skabara, P., & Etherington, M. (2022). From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom. Journal of Materials Chemistry C, 10(25), 9484-9491. https://doi.org/10.1039/d2tc01737g
• Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways
  
  Turley, A., Saha, P., Danos, A., Bismillah, A., Monkman, A., Yufit, D., Curchod, B., Etherington., M., & McGonigal, P. (2022). Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways. Angewandte Chemie International Edition, 61(24), Article e202202193. https://doi.org/10.1002/anie.202202193
• A photochemical reaction in different theoretical representations
  
  Ibele, L. M., Curchod, B. F., & Agostini, F. (2022). A photochemical reaction in different theoretical representations. Journal of Physical Chemistry A, 126(7), 1263-1281. https://doi.org/10.1021/acs.jpca.1c09604
• Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?
  
  Anstöter, C. S., Curchod, B. F., & Verlet, J. R. (2022). Photo-isomerization of the isolated photoactive yellow protein chromophore: what comes before the primary step?. Physical Chemistry Chemical Physics, 24(3), 1305-1309. https://doi.org/10.1039/d1cp05259d
• Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron
  
  Clarke, C. J., Gibbard, J. A., Hutton, L., Verlet, J. R., & Curchod, B. F. (2022). Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron. Nature Communications, 13(1), Article 937. https://doi.org/10.1038/s41467-022-28582-4
• Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds
  
  Prlj, A., Marsili, E., Hutton, L., Hollas, D., Shchepanovska, D., Glowacki, D. R., Slavíček, P., & Curchod, B. F. (2022). Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds. ACS Earth and Space Chemistry, 6(1), 207-217. https://doi.org/10.1021/acsearthspacechem.1c00355
• Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
  
  Ji, L., Riese, S., Schmiedel, A., Holzapfel, M., Fest, M., Nitsch, J., Curchod, B. F., Friedrich, A., Wu, L., Al Mamari, H. H., Hammer, S., Pflaum, J., Fox, M. A., Tozer, D. J., Finze, M., Lambert, C., & Marder, T. B. (2022). Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane. Chemical Science, 13, 5205-5219. https://doi.org/10.1039/d1sc06867a
• Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning
  
  Ibele, L. M., & Curchod, B. F. (2021). Dynamics near a conical intersection - a diabolical compromise for the approximations of ab initio multiple spawning. Journal of Chemical Physics, 155(17), Article 174119. https://doi.org/10.1063/5.0071376
• Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics
  
  Vindel-Zandbergen, P., Ibele, L., Ha, J.-K., Min, S. K., Curchod, B. F., & Maitra, N. (2021). Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics. Journal of Chemical Theory and Computation, 17(7), 3852-3862. https://doi.org/10.1021/acs.jctc.1c00346
• Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
  
  Marsili, E., Prlj, A., & Curchod, B. F. (2021). Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. Physical Chemistry Chemical Physics, 23(23), 12945-12949. https://doi.org/10.1039/d1cp02185k
• AIMSWISS—Ab initio multiple spawning with informed stochastic selections
  
  Lassmann, Y., & Curchod, B. F. (2021). AIMSWISS—Ab initio multiple spawning with informed stochastic selections. Journal of Chemical Physics, 154(21). https://doi.org/10.1063/5.0052118
• Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation
  
  Shchepanovska, D., Shannon, R. J., Curchod, B. F., & Glowacki, D. R. (2021). Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation. The Journal of Physical Chemistry A, 125(16), 3473-3488. https://doi.org/10.1021/acs.jpca.1c01260
• Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane
  
  Ibele, L. M., Lassmann, Y., Martinez, T. J., & Curchod, B. F. (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, Article 104110. https://doi.org/10.1063/5.0045572
• Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters
  
  Salah, L., Etherington, M., Shuaib, A., Danos, A., Nazeer, A., Ghazal, B., Prlj, A., Turley, A., Mallick, A., McGonigal, P., Curchod, B., Monkman, A., & Makhseed, S. (2021). Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters. Journal of Materials Chemistry C Materials for Optical and Electronic Devices, 9(1), 189-198. https://doi.org/10.1039/d0tc04222f
• SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics
  
  Curchod, B. F., Glover, W., & Martinez, T. (2020). SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry A, 124(30), 6133-6143. https://doi.org/10.1021/acs.jpca.0c04113
• A Molecular Perspective on Tully Models for Nonadiabatic Dynamics
  
  Ibele, L. M., & Curchod, B. F. (2020). A Molecular Perspective on Tully Models for Nonadiabatic Dynamics. Physical Chemistry Chemical Physics, 22(27), 15183-15196. https://doi.org/10.1039/d0cp01353f
• On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds
  
  Prlj, A., Ibele, L. M., Marsili, E., & Curchod, B. F. (2020). On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds. Journal of Physical Chemistry Letters, 11(14), 5418-5425. https://doi.org/10.1021/acs.jpclett.0c01439
• Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore
  
  Anstöter, C. S., Curchod, B. F., & Verlet, J. R. (2020). Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore. Nature Communications, 11(1), Article 2827. https://doi.org/10.1038/s41467-020-16667-x
• Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening
  
  Pathak, S., Ibele, L. M., Boll, R., Callegari, C., Demidovich, A., Erk, B., Feifel, R., Forbes, R., Di Fraia, M., Giannessi, L., Hansen, C. S., Holland, D. M., Ingle, R. A., Mason, R., Plekan, O., Prince, K. C., Rouzée, A., Squibb, R. J., Tross, J., … Rolles, D. (2020). Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening. Nature Chemistry, 12, 795-800. https://doi.org/10.1038/s41557-020-0507-3
• Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians
  
  Ibele, L. M., Nicolson, A. J., & Curchod, B. F. (2020). Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians. Molecular Physics, 118(8), Article e1665199. https://doi.org/10.1080/00268976.2019.1665199
• Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‐Heterocyclic Olefins
  
  Eymann, L. Y., Varava, P., Shved, A. M., Curchod, B. F., Liu, Y., Planes, O. M., Sienkiewicz, A., Scopelliti, R., Fadaei Tirani, F., & Severin, K. (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. https://doi.org/10.1021/jacs.9b10660
• Different Flavors of Nonadiabatic Molecular Dynamics
  
  Agostini, F., & Curchod, B. F. (2019). Different Flavors of Nonadiabatic Molecular Dynamics. Wiley Interdisciplinary Reviews: Computational Molecular Science, 9(5), Article e1417. https://doi.org/10.1002/wcms.1417
• Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine
  
  Duchi, M., O’Hagan, M., Kumar, R., Bennie, S., Galan, M. C., Curchod, B. F., & Oliver, T. (2019). Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine. Physical Chemistry Chemical Physics, 21(26), 14407-14417. https://doi.org/10.1039/c8cp07864e
• Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes
  
  Keane, T., Rees, T. W., Baranoff, E. D., & Curchod, B. F. (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 Materials for Optical and Electronic Devices, 7(22), 6564--6570. https://doi.org/10.1039/c8tc06403b
• Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping
  
  Mignolet, B., & Curchod, B. F. (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. https://doi.org/10.1021/acs.jpca.9b00940
• Steering the outcome of a photochemical reaction - an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses
  
  Mignolet, B., & Curchod, B. F. (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), Article 101101. https://doi.org/10.1063/1.5089124
• Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction
  
  Agostini, F., Gross, E., & Curchod, B. F. (2019). Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction. Computational and Theoretical Chemistry, 1151, 99-106. https://doi.org/10.1016/j.comptc.2019.01.021
• Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C₆F₆)_n⁻ (n = 1 – 5) and I⁻(C₆F₆)
  
  Rogers, J. P., Anstöter, C. S., Bull, J. N., Curchod, B. F., & Verlet, J. 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. https://doi.org/10.1021/acs.jpca.8b11627
• Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses
  
  Mignolet, B., Curchod, B., Remacle, R., & Martínez, T. (2019). Sub-Femtosecond Stark Control of Molecular Photoexcitation With Near Single-Cycle Pulses. Journal of Physical Chemistry Letters, 10(4), 742-747. https://doi.org/10.1021/acs.jpclett.8b03814
• Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes
  
  Chadwick, M., Curchod, B. F., Scopelliti, R., Fadaei Tirani, F., Solari, E., & Severin, K. (2019). Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes. Angewandte Chemie International Edition, 58(6), 1764-1767. https://doi.org/10.1002/anie.201813780
• On the Importance of Initial Conditions for Excited-State Dynamics
  
  Suchan, J., Hollas, D., Curchod, B. F., & Slavicek, P. (2018). On the Importance of Initial Conditions for Excited-State Dynamics. Faraday Discussions, 212, 307-330. https://doi.org/10.1039/c8fd00088c
• CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects
  
  Curchod, B. F., Agostini, F., & Tavernelli, I. (2018). CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects. The European Physical Journal B, 91(7), Article 168. https://doi.org/10.1140/epjb/e2018-90149-x
• When the Exact Factorization Meets Conical Intersections..
  
  Agostini, F., & Curchod, B. F. (2018). When the Exact Factorization Meets Conical Intersections. The European Physical Journal B, 91(7), Article 141. https://doi.org/10.1140/epjb/e2018-90117-6
• Ab Initio Nonadiabatic Quantum Molecular Dynamics
  
  Curchod, B. F., & Martínez, T. J. (2018). Ab Initio Nonadiabatic Quantum Molecular Dynamics. Chemical Reviews, 118(7), 3305-3336. https://doi.org/10.1021/acs.chemrev.7b00423
• A walk through the approximations of ab initio multiple spawning
  
  Mignolet, B., & Curchod, B. F. (2018). A walk through the approximations of ab initio multiple spawning. Journal of Chemical Physics, 148(13), Article 134110. https://doi.org/10.1063/1.5022877
• Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere
  
  McGillen, M. R., Curchod, B. F., Chhantyal-Pun, R., Beames, J. M., Watson, N., Khan, M. A. H., McMahon, L., Shallcross, D. E., & Orr-Ewing, A. J. (2017). Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere. ACS Earth and Space Chemistry, 1(10), 664-672. https://doi.org/10.1021/acsearthspacechem.7b00108
• Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
  
  Bennie, S. J., Curchod, B. F., Manby, F. R., & Glowacki, D. R. (2017). Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies. Journal of Physical Chemistry Letters, 8(22), 5559-5565. https://doi.org/10.1021/acs.jpclett.7b02500
• Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex
  
  Marroux, H. J., Curchod, B. F., Faradji, C. A., Shuttleworth, T. A., Sparkes, H. A., Pringle, P. G., & Orr-Ewing, A. 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. https://doi.org/10.1002/anie.201707508
• Ultrafast isomerization in acetylene dication after carbon K-shell ionization
  
  Li, Z., Inhester, L., Liekhus-Schmaltz, C., Curchod, B. F., Snyder, J. W., Medvedev, N., Cryan, J., Osipov, T., Pabst, S., Vendrell, O., Bucksbaum, P., & Martinez, T. J. (2017). Ultrafast isomerization in acetylene dication after carbon K-shell ionization. Nature Communications, 8(1), Article 453. https://doi.org/10.1038/s41467-017-00426-6
• Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes.
  
  Rees, T. W., Liao, J., Sinopoli, A., Male, L., Calogero, G., Curchod, B. F., & Baranoff, E. (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. https://doi.org/10.1021/acs.inorgchem.7b01412
• Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory
  
  Micciarelli, M., Curchod, B., 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. https://doi.org/10.1021/acs.jpca.6b12799
• On the Dynamics through a Conical Intersection
  
  Curchod, B. F., & Agostini, F. (2017). On the Dynamics through a Conical Intersection. Journal of Physical Chemistry Letters, 8(4), 831-837. https://doi.org/10.1021/acs.jpclett.7b00043
• Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs
  
  Curchod, B. F., Sisto, A., & Martínez, T. J. (2017). Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. The Journal of Physical Chemistry A, 121(1), 265-276. https://doi.org/10.1021/acs.jpca.6b09962
• Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection
  
  Mignolet, B., Curchod, B. F., & Martinez, T. J. (2016). Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. Angewandte Chemie International Edition, 55(48), 14993-14996. https://doi.org/10.1002/anie.201607633
• Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses
  
  Mignolet, B., Curchod, B. F., & Martínez, T. J. (2016). Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. Journal of Chemical Physics, 145(19), Article 191104. https://doi.org/10.1063/1.4967761
• An exact factorization perspective on quantum interferences in nonadiabatic dynamics
  
  Curchod, B. F., Agostini, F., & Gross, E. (2016). An exact factorization perspective on quantum interferences in nonadiabatic dynamics. Journal of Chemical Physics, 145(3), Article 034103. https://doi.org/10.1063/1.4958637
• GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D-3
  
  Snyder Jr., J. W., Curchod, B. F., & Martinez, T. 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. https://doi.org/10.1021/acs.jpclett.6b00970
• Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs
  
  Wang, Y., Sun, N., Curchod, B. F., Male, L., Ma, D., Fan, J., Liu, Y., Zhu, W., & Baranoff, E. (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 Materials for Optical and Electronic Devices, 4(17), 3738-3746. https://doi.org/10.1039/c5tc02355f
• Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands
  
  Marmier, M., Cecot, G., Curchod, B. F., Pattison, P., Solari, E., Scopelliti, R., & Severin, K. (2016). Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands. Dalton Transactions, 45(20), 8422-8427. https://doi.org/10.1039/c6dt01288d
• Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
  
  Curchod, B. F., Rauer, C., Marquetand, P., Gonzalez, L., & Martinez, T. J. (2016). Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. Journal of Chemical Physics, 144(10), Article 101102. https://doi.org/10.1063/1.4943571
• Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells.
  
  Mathew, S., Astani, N. A., Curchod, B. F., Delcamp, J. H., Marszalek, M., Frey, J., Rothlisberger, U., Nazeeruddin, M. K., & Graetzel, M. (2016). Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cells. Journal of Materials Chemistry A: Materials for Energy and Sustainability, 4(6), 2332-2339. https://doi.org/10.1039/c5ta08728g
• Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
  
  Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190
• Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems.
  
  Prlj, A., Curchod, B. F., & Corminboeuf, C. (2015). Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics, 17(22), 14719-14730. https://doi.org/10.1039/c5cp01429h
• FIrpic: archetypal blue phosphorescent emitter for electroluminescence.
  
  Baranoff, E., & Curchod, B. F. (2015). FIrpic: archetypal blue phosphorescent emitter for electroluminescence. Dalton Transactions, 44(18), 8318-8329. https://doi.org/10.1039/c4dt02991g
• Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds
  
  Prlj, A., Curchod, B. F., Fabrizio, A., Floryan, L., & Corminboeuf, C. (2015). Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds. Journal of Physical Chemistry Letters, 6(1), 13-21. https://doi.org/10.1021/jz.5022087
• Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation
  
  de Carvalho, F. F., Curchod, B. F., Penfold, T. J., & Tavernelli, I. (2014). Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation. Journal of Chemical Physics, 140(14), Article 144103. https://doi.org/10.1063/1.4870010
• Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers.
  
  Mathew, S., Yella, A., Gao, P., Humphry-Baker, R., Curchod, B. F., Ashari-Astani, N., Tavernelli, I., Rothlisberger, U., Nazeeruddin, M. K., & Graetzel, M. (2014). Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nature Chemistry, 6(3), 242-247. https://doi.org/10.1038/nchem.1861
• Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter
  
  Frey, J., Curchod, B. F., Scopelliti, R., Tavernelli, I., Rothlisberger, U., Nazeeruddin, M. K., & Baranoff, E. (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. https://doi.org/10.1039/c3dt52739e
• Nonadiabatic Molecular Dynamics Based on Trajectories
  
  de Carvalho, F. F., Bouduban, M. E., Curchod, B. F., & Tavernelli, I. (2013). Nonadiabatic Molecular Dynamics Based on Trajectories. Entropy, 16(1), 62-85. https://doi.org/10.3390/e16010062
• Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory
  
  Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2013). Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. Open Physics, 11(9), 1059-1065. https://doi.org/10.2478/s11534-013-0321-2
• Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory
  
  Tavernelli, I., Curchod, B. F., & Rothlisberger, U. (2013). Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory. Abstracts of Papers: American Chemical Society Meetings, 245.
• Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
  
  Curchod, B. F., Rothlisberger, U., & Tavernelli, I. (2013). Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory. ChemPhysChem, 14(7, SI), 1314-1340. https://doi.org/10.1002/cphc.201200941
• The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
  
  Isborn, C. M., Mar, B. D., Curchod, B. F., Tavernelli, I., & Martinez, T. J. (2013). The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 117(40), 12189-12201. https://doi.org/10.1021/jp4058274
• Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory
  
  Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2013). Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. CHIMIA, 67(4), 218-221. https://doi.org/10.2533/chimia.2013.218
• Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells
  
  Polander, L. E., Yella, A., Teuscher, J., Humphry-Baker, R., Curchod, B. F., Astani, N. A., Gao, P., Moser, J.-E., Tayernelli, I., Rothlisberger, U., Graetzel, M., Nazeeruddin, M. K., & Frey, J. (2013). Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells. Chemistry of Materials, 25(13), 2642-2648. https://doi.org/10.1021/cm401144j
• On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping
  
  Curchod, B. F., & Tavernelli, I. (2013). On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping. Journal of Chemical Physics, 138(18), Article 184112. https://doi.org/10.1063/1.4803835
• Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells
  
  Yella, A., Humphry-Baker, R., Curchod, B. F., Astani, N. A., Teuscher, J., Polander, L. E., Mathew, S., Moser, J.-E., Tavernelli, I., Rothlisberger, U., Graetzel, M., Nazeeruddin, M. K., & Frey, J. (2013). Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells. Chemistry of Materials, 25(13), 2733-2739. https://doi.org/10.1021/cm401593b
• Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells
  
  Polander, L. E., Yella, A., Curchod, B. F., Astani, N. A., Teuscher, J., Scopelliti, R., Gao, P., Mathew, S., Moser, J.-E., Tavernelli, I., Rothlisberger, U., Graetzel, M., Nazeeruddin, M. K., & Frey, J. (2013). Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells. Angewandte Chemie International Edition, 52(33), 8731-8735. https://doi.org/10.1002/anie.201304608
• Local control theory in trajectory-based nonadiabatic dynamics (vol 84, 042507, 2011)
  
  Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2012). Local control theory in trajectory-based nonadiabatic dynamics (vol 84, 042507, 2011). Physical Review. A., 85(4), Article 049902. https://doi.org/10.1103/physreva.85.049902
• Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes
  
  Baranoff, E., Curchod, B. F., Frey, J., Scopelliti, R., Kessler, F., Tavernelli, I., Rothlisberger, U., Graetzel, M., & Nazeeruddin, M. K. (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. https://doi.org/10.1021/ic202162q
• Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing
  
  Marin-Suarez, M., Curchod, B. F., Tavernelli, I., Rothlisberger, U., Scopelliti, R., Jung, I., Di Censo, D., Graetzel, M., Fernando Fernandez-Sanchez, J., Fernandez-Gutierrez, A., Nazeeruddin, M. K., & Baranoff, E. (2012). Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing. Chemistry of Materials, 24(12), 2330-2338. https://doi.org/10.1021/cm300575z
• Simulations of X-ray absorption spectra: the effect of the solvent
  
  Penfold, T. J., Curchod, B. F., Tavernelli, I., Abela, R., Rothlisberger, U., & Chergui, M. (2012). Simulations of X-ray absorption spectra: the effect of the solvent. Physical Chemistry Chemical Physics, 14(26), 9444-9450. https://doi.org/10.1039/c2cp24080g
• A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes
  
  Kessler, F., Curchod, B. F., Tavernelli, I., Rothlisberger, U., Scopelliti, R., Di Censo, D., Graetzel, M., Nazeeruddin, M. K., & Baranoff, E. (2012). A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes. Angewandte Chemie International Edition, 51(32), 8030-8033. https://doi.org/10.1002/anie.201203329
• Excited State Dynamics with Quantum Trajectories
  
  Curchod, B. F., Rothlisberger, U., & Tavernelli, I. (2012). Excited State Dynamics with Quantum Trajectories. CHIMIA, 66(4), 174-177. https://doi.org/10.2533/chimia.2012.174
• Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes
  
  Baranoff, E., Curchod, B. F., Monti, F., Steimer, F., Accorsi, G., Tavernelli, I., Rothlisberger, U., Scopelliti, R., Graetzel, M., & Nazeeruddin, M. K. (2012). Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes. Inorganic Chemistry, 51(2), 799-811. https://doi.org/10.1021/ic2011474
• Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
  
  Tavernelli, I., Curchod, B. F., & Rothlisberger, U. (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. https://doi.org/10.1016/j.chemphys.2011.03.021
• Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena
  
  Curchod, B. F., Campomanes, P., Laktionov, A., Neri, M., Penfold, T. J., Vanni, S., Tavernelli, I., & Rothlisberger, U. (2011). Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena. CHIMIA, 65(5), 330-333. https://doi.org/10.2533/chimia.2011.330
• Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations
  
  Curchod, B. F., Tavernelli, I., & Rothlisberger, U. (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. https://doi.org/10.1039/c0cp02175j
• Local control theory in trajectory-based nonadiabatic dynamics
  
  Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2011). Local control theory in trajectory-based nonadiabatic dynamics. Physical Review. A., 84(4), Article 042507. https://doi.org/10.1103/physreva.84.042507
• The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion
  
  Curchod, B. F., & Rotzinger, F. 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. https://doi.org/10.1021/ic102034n
• Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems
  
  Brunk, E., Ashari, N., Athri, P., Campomanes, P., de Carvalho, F. F., Curchod, B. F., Diamantis, P., Doemer, M., Garrec, J., Laktionov, A., Micciarelli, M., Neri, M., Palermo, G., Penfold, T. J., Vanni, S., Tavernelli, I., & Rothlisberger, U. (2011). Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems. CHIMIA, 65(9), 667-671. https://doi.org/10.2533/chimia.2011.667
• Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
  
  Tavernelli, I., Curchod, B. F., & Rothlisberger, U. (2010). Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach. Physical Review. A., 81(5), Article 052508. https://doi.org/10.1103/physreva.81.052508
• Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond
  
  Tavernelli, I., Curchod, B. F., Laktionov, A., & Rothlisberger, U. (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), Article 194104. https://doi.org/10.1063/1.3503765
• Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps
  
  Dutta, B., Curchod, B. F., Campomanes, P., Solari, E., Scopelliti, R., Rothlisberger, U., & Severin, K. (2010). Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps. Chemistry - A European Journal, 16(28), 8400-8409. https://doi.org/10.1002/chem.201000855
• On nonadiabatic coupling vectors in time-dependent density functional theory
  
  Tavernelli, I., Curchod, B. F., & Rothlisberger, U. (2009). On nonadiabatic coupling vectors in time-dependent density functional theory. Journal of Chemical Physics, 131(19), Article 196101. https://doi.org/10.1063/1.3265858