Research Articles

  1. L. Salah, M. K. Etherington, A. Shuaib, A. Danos, A. A. Nazeer, B. Ghazal, A. Prlj, A. T. Turley, A. Mallick, P. R. McGonigal, B. F. E. Curchod, A. P. Monkman and S. Makhseed, Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters, J. Mater. Chem. C, in press (2020).
    Abstracttoc_jmcc

  2. B. F. E. Curchod, W. J. Glover, T. J. Martínez, SSAIMS – Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics, J. Phys. Chem. A, 124, 6133 (2020).
    AbstractOpen Access

    TOC_better-01

  3. S. Pathak, L. M. Ibele, R. Boll, C. Callegari, A. Demidovich, B. Erk, R. Feifel, R. Forbes, M. Di Fraia, L. Giannessi, C. S. Hansen, D. M. P. Holland, R. A. Ingle, R. Mason, O. Plekan, K. C. Prince, A. Rouzée, R. J. Squibb, J. Tross, M. N. R. Ashfold, B. F. E. Curchod, D. Rolles, Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening, Nat. Chem., 12, 795 (2020).
    AbstractarXiv – K-State Newsphys.org NewsNature Research Blog – Highlight in Nature Reviews Chemistry – Elettra Top Story – Cover article.2020_NatChem_LQ
  4. A. T. Turley, A. Danos, A. Prlj, A. P. Monkman, B. F. E. Curchod, P. R. McGonigal, M. K. Etherington, Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield, Chem. Sci., 11, 6990 (2020).
    AbstractChemRxiv – Open access
    Cover article.d0sc02460k
  5. A. Prlj, L. M. Ibele, E. Marsili, B. F. E. Curchod, On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds, J. Phys. Chem. Lett., 11, 5418 (2020).
    AbstractOpen Access.toc_v3_small
  6. L. M. Ibele, B. F. E. Curchod, A Molecular Perspective on Tully Models for Nonadiabatic Dynamics, Phys. Chem. Chem. Phys., 22, 15183 (2020).
    Abstract – Open access. Zip file with all initial conditions of the models.
    Selected as a 2020 Hot Article. Cover article.
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  7. C. Anstöter, B. F. E. Curchod, and J. R. R. Verlet, Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore, Nat. Commun., 11, 2827 (2020).
    Abstract – Open access – Editors’ HighlightIMG_4675 2
  8. L. M. Ibele, A. Nicolson, B. F. E. Curchod, Excited-State Dynamics of Molecules with Classically-Driven Trajectories and Gaussians,  Mol. Phys.118, e1665199 (2020).
    Abstract – Open accessGraphicalAbstract.png

     


  9. L. Y. M. Eymann, A. Shved, B. F. E. Curchod, Y. Liu, O. Planes, A. Sienkiewicz, R. Scopelliti, F. F. Tirani, and K. Severin, Synthesis of an Organic Super-Electron-Donor by Reaction of Nitrous Oxide with an N-Heterocyclic Olefin, J. Am. Chem. Soc., 141, 17112 (2019).
    Abstract – Chemistry Views articleja9b10660_0008
  10. F. Agostini, B. F. E. Curchod, Different Flavors of Nonadiabatic Molecular Dynamics, WIREs Comp. Mol. Sci, 9, e1417 (2019).
    Abstract – Highlight 1 – Highlight 2 – Front CoverCNRS News Agostini_et_al-2019-Wiley_Interdisciplinary_Reviews__Computational_Molecular_Science
  11. B. Mignolet, B. F. E. CurchodExcited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping, J. Phys. Chem. A, 123, 3582 (2019).
    AbstractTOC.png
  12. 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., 21, 14407 (2019).
    Abstracttocoliver.png
  13. 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).
    AbstractFig1.jpg
  14. 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, 7, 6564 (2019).
    AbstractTOC_curchod.png
  15. 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).
    AbstractTOC.png
  16. 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, 123, 1602 (2019).
    Abstractmaster.img-031
  17. 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).
    Abstractga
  18. 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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  19. 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).
    Abstractexcit-01.png
  20. 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).
    Abstract
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  21. F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…, Eur. Phys. J. B, 91, 141 (2018).
    Abstract
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  22. B. Mignolet and B. F. E. CurchodA walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
    Abstractfig1
  23. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
    AbstractTOC2FINAL

     


  24. 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).
    AbstractScreen Shot 2017-11-20 at 15.19.29.png
  25. 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).
    AbstractTOC
  26. 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).
    Abstract
  27. 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).
    Abstract
  28. 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).
    Abstract
  29. 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).
    Abstract
  30. B. F. E. Curchod and F. Agostini, On the Dynamics through a Conical Intersection, J. Phys. Chem. Lett., 8, 831 (2017).
    Abstract
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  31. 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).
    Abstract

     


  32. 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).
    Abstract
  33. 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).
    Abstract
  34. 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).
    Abstractfigure2
  35. 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).
    Abstract
  36. 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).
    Abstract
  37. 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).
    AbstractH_gaims
  38. 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).
    Abstractc6tc90084d
  39. 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).
    Abstract

     


  40. 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).
    Abstract
  41. 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).
    AbstractCurchod_et_al-2015-ChemPhysChem-2
  42. E. Baranoff and B. F. E. CurchodFIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
    Abstract
  43. 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).
    Abstract

     


  44. 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).
    Abstract
  45. 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).
    Abstractc4dt90040e
  46. F. Franco de Carvalho, M. E. F. Bouduban, B. F. E. Curchod, and I. Tavernelli, Nonadiabatic Molecular Dynamics Based on TrajectoriesEntropy, 16, 62 (2014).
    Abstract
  47. 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).
    Abstract

     


  48. 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).
    Abstract
  49. 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).
    Abstract
  50. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
    Abstractcpc
  51. 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).
    Abstract
  52. B. F. E. Curchod and I. Tavernelli, On Trajectory-Based Nonadiabatic Dynamics: Bohmian Dynamics versus Trajectory Surface Hopping, J. Chem. Phys., 138, 184112 (2013).
    Abstract
  53. 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).
    Abstract
  54. 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).
    Abstract
  55. 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).
    Abstract

     


  56. 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).
    Abstract
  57. 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).
    Abstract
  58. 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).
    Abstract
  59. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
    Abstract
  60. 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).
    Abstract
  61. 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).
    Abstract

     


  62. 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).
    Abstract
  63. 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).
    Abstractg_a
  64. 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).
    Abstracttoc_corr3
  65. 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).
    AbstractC0CP02175J-ga
  66. 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).
    Abstract
  67. 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).
    Abstract

     


  68. 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).
    Abstract
  69. 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).
    Abstract
  70. 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).
    Abstract

     


  71. 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).
    Abstract