Research Articles

  1. F. Agostini, B. F. E. Curchod, Different Flavors of Nonadiabatic Molecular Dynamics, WIREs Comp. Mol. Sci, accepted (2019).
    Abstract

  2. M. Duchi, M. P. O’Hagan, R. Kumar, S. J. Bennie, M. C. Galan, B. F. E. Curchod, T. A. A. Oliver, Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine, Phys. Chem. Chem. Phys., in press (2019).
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  3. B. Mignolet, B. F. E. CurchodSteering the outcome of a photochemical reaction – an in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses, J. Chem. Phys. (Comm.), 150, 101101 (2019).
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  4. T. Keane, T. Rees, E. Baranoff, B. F. E. Curchod, Capturing the interplay between spin-orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes, J. Mater. Chem. C, in press (2019).
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  5. B. Mignolet, B. F. E. Curchod, F. Remacle, T. J. Martínez, Sub-femtosecond Stark control of molecular photoexcitation with near single-cycle pulses, J. Phys. Chem. Lett., 10, 742 (2019).
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  6. J. P. Rodgers, C. S. Anstöter, J. N. Bull, B. F. E. Curchod, J. R. R. Verlet, Photoelectron Spectroscopy of the Hexafluorobenzene Cluster Anions: (C6F6)−n (n = 1 − 5) and I−(C6F6), J. Phys. Chem. A, accepted (2019).
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  7. F. Agostini, E. K. U. Gross, B. F. E. Curchod, Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction, Comput. Theor. Chem., 1151, 99 (2019).
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  8. M. Chadwick, B. F. E. Curchod, R. Scopelliti, F. F. Tirani, E. Solari, K. Severin, Azo‐MICs: Redox‐Active Mesoionic Carbene Ligands Derived from Azoimidazolium DyesAngew. Chem. Int. Ed., 58, 1764 (2019).


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  9. J. Suchan, D. Hollas, B. F. E. Curchod, P. Slavíček, On the Importance of Initial Conditions for Excited-State Dynamics, Faraday Discuss., 212, 307 (2018).
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  10. B. F. E. Curchod, F. Agostini, I. Tavernelli, CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effectsEur. Phys. J. B, 91, 168 (2018).
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  11. F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…, Eur. Phys. J. B, 91, 141 (2018).
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  12. B. Mignolet and B. F. E. CurchodA walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
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  13. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
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  14. M. R. McGillen, B. F. E. Curchod, R. Chhantyal-Pun, J. M. Beames, N. Watson, M. A. H. H. Khan, L. McMahon, D. E. Shallcross, A. J. Orr-Ewing, Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the AtmosphereACS Earth Space Chem., 1, 664 (2017).
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  15. S. J. Bennie, B. F. E. Curchod, F. R. Manby, D. R. Glowacki, Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies, J. Phys. Chem. Lett., 8, 5559 (2017).
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  16. H. J. B. Marroux, B. F. E. Curchod, C. A. Faradji, T. A. Shuttleworth, H. A. Sparkes, P. G. Pringle, and A. J. Orr-Ewing, Spin changes accompany ultrafast structural interconversion in the ground state of a cobalt nitrosyl complex, Angew. Chem. Int. Ed., 56, 13713 (2017).
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  17. T. W. Rees, JF. Liao, A. Sinopoli, L. Male, G. Calogero,  B. F. E. Curchod, and Etienne Baranoff, Synthesis and characterization of a series of bis-homoleptic cycloruthenates with terdentate ligands as a family of panchromatic dyes, Inorg. Chem., 56, 9903 (2017).
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  18. Z. Li, L. Inhester, C. Liekhus-Schmaltz, B. F. E. Curchod, J. W. Snyder Jr.,  N. Medvedev, J. Cryan, T. Osipov, S. Pabst,  O. Vendrell, P. Bucksbaum, and T. J. Martínez, Ultrafast isomerization in acetylene dication after carbon K-shell ionization, Nat. Commun., 8, 453 (2017).
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  19. M. Micciarelli, B. F. E. Curchod, S. Bonella, C. Altucci, R. Velotta, U. Rothlisberger, and I. Tavernelli, Characterization of Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory, J. Phys. Chem. A, 121, 3909 (2017).
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  20. B. F. E. Curchod and F. Agostini, On the Dynamics through a Conical Intersection, J. Phys. Chem. Lett., 8, 831 (2017).
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  21. B. F. E. Curchod, A Sisto, and T. J. Martínez, Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs, J. Phys. Chem. A, 121, 265 (2017).
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  22. B. Mignolet, B. F. E. Curchod, and T. J. Martínez, XFAIMS – eXternal Field Ab Initio Multiple Spawning for Electron-Nuclear Dynamics Triggered by Short Laser PulsesJ. Chem. Phys. (Communication), 145, 191104 (2016).
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  23. B. Mignolet, B. F. E. Curchod, and T. J. Martínez, Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical IntersectionAngew. Chem. Int. Ed., 55, 14993 (2016).
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  24. B. F. E. Curchod, F. Agostini, and E. K. U. Gross, An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics, J. Chem. Phys., 145, 034103 (2016).
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  25. J. W. Snyder Jr., B. F. E. Curchod, and T. J. Martínez, GPU-Accelerated State-Averaged CASSCF Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3,  J. Phys. Chem. Lett., 7, 2444 (2016).
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  26. M. Marmier, G. Cecot, B. F. E. Curchod, P. Pattison, E. Solari, R. Scopelliti, and K. Severin, Surface functionalization of dinuclear clathrochelates via Pd catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands, Dalton Trans., 45, 8422 (2016).
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  27. B. F. E. Curchod, C. Rauer, P. Marquetand, L. González, and T. J. Martínez, GAIMS – Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes, J. Chem. Phys. (Communication), 144, 101102 (2016).
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  28. Y. Wang, N. Sun, B. F. E. Curchod, L. Male, D. Ma, J. Fan, W. Zhu, and E. Baranoff, Tuning the Oxidation Potential of 2-Phenylpyridine-based Iridium Complexes to Improve the Performance of Bluish and White OLEDs, J. Mat. Chem. C, 4, 3738 (2016).
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  29. S. Mathew, N. Ashari-Astani, B. F. E. Curchod, J. H. Delcamp, J. Frey, U. Rothlisberger, Md. K. Nazeeruddin, and M. Grätzel, Synthesis, characterization and ab initio investigation of a panchromatic ullazine-porphyrin photosensitizer for dye-sensitized solar cell,  J. Mat. Chem. A, 4, 2332 (2016).
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  30. A. Prlj, B. F. E. Curchod, and C. Corminboeuf, Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems, Phys. Chem. Chem. Phys., 17, 14719 (2015).
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  31. B. F. E. Curchod, T. J. Penfold,  U. Rothlisberger, and I. Tavernelli, Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine, ChemPhysChem, 16, 2127 (2015).
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  32. E. Baranoff and B. F. E. CurchodFIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
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  33. A. Prlj, B. F. E. Curchod, A. Fabrizio, L. Floryan, and C. Corminboeuf, Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds, J. Phys. Chem. Lett., 6, 13 (2015).
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  34. F. Franco de Carvalho, B. F. E. Curchod, T. J. Penfold, and I. Tavernelli, Derivation of Spin-Orbit Couplings in Collinear Linear-Response Time-Dependent Density Functional Theory: a rigorous formulation, J. Chem. Phys., 140, 144103 (2014).
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  35. J. Frey, B. F. E. Curchod, R. Scopelliti, I. Tavernelli, U. Rothlisberger, Md. K. Nazeeruddin, and E. Baranoff, Structure-Property Relationships Based on Hammett Parameters in Cyclometalated Iridium(III) Complexes: Application to the Design of a Fluorine-free FIrPic-like EmitterDalton Trans., 43, 5667 (2014).
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  36. F. Franco de Carvalho, M. E. F. Bouduban, B. F. E. Curchod, and I. Tavernelli, Nonadiabatic Molecular Dynamics Based on TrajectoriesEntropy, 16, 62 (2014).
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  37. S. Mathew, A. Yella, P. Gao, R. Humphry-Baker, B. F. E. Curchod, N. Ashari-Astani, I. Tavernelli, U. Rothlisberger, Md. K. Nazeeruddin, and M. Graetzel, Molecular Engineering of Porphyrin Sensitizers to Achieve 13% Efficiency Dye-Sensitized Solar CellsNature Chem., 6, 242 (2014).
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  38. B. F. E. Curchod, T. J. Penfold, U. Rothlisberger, and I. Tavernelli, Nonadiabatic Ab Initio Molecular Dynamics using Linear-Response Time-Dependent Density Functional Theory, Cent. Eur. J. Phys., 11, 1059 (2013).
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  39. C. M. Isborn, B. D. Mar, B. F. E. Curchod, I. Tavernelli, and T. J. Martínez, The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules, J. Phys. Chem. B, 117, 12189 (2013).
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  40. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
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  41. L. E. Polander, A. Yella, B. F. E. Curchod, N. Ashari Astani, J. Teuscher, R. Scopelliti, P. Gao, S. Mathew, J.-E. Moser, I. Tavernelli, U. Rothlisberger, M. Graetzel, Md. K. Nazeeruddin, and J. Frey, Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells, Angew. Chem. Int. Ed., 52, 8731 (2013).
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  42. B. F. E. Curchod and I. Tavernelli, On Trajectory-Based Nonadiabatic Dynamics: Bohmian Dynamics versus Trajectory Surface Hopping, J. Chem. Phys., 138, 184112 (2013).
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  43. A. Yella, R. Humphry-Baker, B. F. E. Curchod, N. Ashari Astani, J. Teuscher, L. E. Polander, S. Mathew, J.-E. Moser, I. Tavernelli, U. Rothlisberger, M. Graetzel, Md. K. Nazeeruddin, and J. Frey, Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells, Chem. Mater., 25, 2733 (2013).
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  44. B. F. E. Curchod, T. J. Penfold, U. Rothlisberger, and I. Tavernelli, Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory, Chimia, 67, 218 (2013).
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  45. L. E. Polander, A. Yella, J. Teuscher, R. Humphry-Baker, B. F. E. Curchod, N. Ashari Astani, P. Gao, J.-E. Moser, I. Tavernelli, U. Rothlisberger, Md. K. Nazeeruddin, J. Frey, and M. Graetzel, Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells, Chem. Mater., 25, 2642 (2013).
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  46. E. Baranoff, B. F. E. Curchod, F. Monti, F. Steimer, G. Accorsi, I. Tavernelli, U. Rothlisberger, R. Scopelliti, M. Grätzel, and Md. K. Nazeeruddin, Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes, Inorg. Chem., 51, 799 (2012).
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  47. T. J. Penfold, B. F. E. Curchod, I. Tavernelli, R. Abela, U. Rothlisberger, and M. Chergui, Simulations of X-Ray Absorption Spectra: the Effect of the Solvent, Phys. Chem. Chem. Phys., 14, 9444 (2012).
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  48. F. Kessler, B. F. E. Curchod, I. Tavernelli, U. Rothlisberger, R. Scopelliti, D. Di Censo, M Gratzel, Md. Khaja Nazeeruddin, and E. Baranoff, Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes, Angew. Chem. Int. Ed., 51, 8030 (2012).
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  49. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
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  50. M. Marín-Suárez, B. F. E. Curchod, I. Tavernelli, U. Rothlisberger, R. Scopelliti, J. Il, D. Di Censo, M. Gratzel, Md. K. Nazeeruddin, J. F. Fernandez-Sanchez, A. Fernandez-Gutierrez, and E. Baranoff, Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing, Chem. Mater., 24, 2330 (2012).
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  51. E. Baranoff, B. F. E. Curchod, J. Frey, F. Kessler, I. Tavernelli, U. Rothlisberger, R. Scopelliti, M. Grätzel, and Md. K. Nazeeruddin, Acid-Induced Degradation of Dopants for OLEDs and its Application to the Synthesis of Tris-Heteroleptic Ir(III) Bis-Cyclometallated Complexes, Inorg. Chem., 51, 215 (2012).
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  52. B. F. E. Curchod, T. J. Penfold, U. Rothlisberger, and I. Tavernelli, Local Control Theory in Trajectory-Based Nonadiabatic Dynamics, Phys. Rev. A, 84, 042507 (2011).
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  53. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water, Chem. Phys., 391, 101 (2011).
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  54. B. F. E. Curchod and F. P. Rotzinger, The Cause of the Tremendeous Acceleration of the Chloride Substitution via a Base Catalysis in the Chloro Pentammine Cobalt(III) Ion, Inorg. Chem., 50, 8728 (2011).
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  55. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Trajectory-Based Solution of the Nonadiabatic Quantum Dynamics Equations: an On-the-fly Approach for Molecular Dynamics Simulations, Phys. Chem. Chem. Phys. (Communication), 13, 3231 (2011).
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  56. B. F. E. Curchod, P. Campomanes, A. Laktionov, M. Neri, T. J. Penfold, S. Vanni, I. Tavernelli, and U. Rothlisberger, Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena, Chimia, 5, 330 (2011).
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  57. E. Brunk, N. Ashari, P. Athri, P. Campomanes, F. Franco de Carvalho, B. F. E. Curchod, P. Diamantis, M. Domer, J. Garrec, A. Laktionov, M. Micciarelli, M. Neri, , G. Palermo, T. J. Penfold, S. Vanni, I. Tavernelli, and U. Rothlisberger, Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems, Chimia, 9, 667, (2011).
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  58. I. Tavernelli, B. F. E. Curchod, A. Laktionov, and U. Rothlisberger, Nonadiabatic Coupling Vectors for Excited States within Time-Dependent Density Functional Theory in the Tamm-Dancoff Approximation and Beyond, J. Chem. Phys., 133, 194104 (2010).
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  59. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, Mixed Quantum-Classical Dynamics with Time-Dependent External Fields: A TDDFT Approach, Phys. Rev. A, 81, 052508 (2010).
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  60. B. Dutta, B. F. E. Curchod, P. Campomanes, E. Solari, R. Scopelliti, U. Rothlisberger, and K. Severin, Reactions of Alkynes with RuCl(Cyclopentadienyl) Complexes: The Important First Steps, Chem. Eur. J., 16, 8400 (2010).
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  61. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, On Nonadiabatic Coupling Vectors in Time-Dependent Density Functional Theory, J. Chem. Phys., 131, 196101 (2009).
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