Research Articles

  1. T. Keal, A. M. Elena, K. Stoneham, M. Probert, C. Cucinotta, A. Logsdail, A. Zen, P. Hasnip, I. Bush, M. Watkins, D. Alfe, C. K. Skylaris, B. F. E. Curchod, Q. Cai, S. Woodley, Materials and Molecular Modelling at the Exascale, Comput. Sci. Eng., 24, 36 (2022).

    Abstract

  2. L. Ji, S. Riese, A. Schmiedel, M. Holzapfel, M. Fest, J. Nitsch, B. F. E. Curchod, A. Friedrich, L. Wu, H. Al Mamari, S. Hammer, J. Pflaum, M. A. Fox, D. J. Tozer, M. Finze, C. Lambert, T. Marder, Thermodynamic Equilibrium Between Locally Excited and Charge-Transfer States through Thermally Activated Charge Transfer in 1-(Pyren-2′-yl)-o-carborane, Chem. Sci., accepted (2022).
    AbstractPicture1
  3. A. Turley, P. Saha, A. Danos, A. Bismillah, A. Monkman, D. Yufit, B. F. E. Curchod, M. K. Etherington, P. McGonigal, Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways, Angew. Chem. Int. Ed., in press (2022).
    AbstractFO7PrqHXoAMuBYe

  4. F. Agostini, B. F. E. Curchod, Chemistry without the Born-Oppenheimer approximation, Theme Issue in Phil. Trans. R. Soc. A (2022).
    AbstractTA2223[99]
  5. C. Clarke, J. Gibbard, L. Hutton, J. R. R. Verlet,  B. F. E. Curchod, Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3 and a low-energy electron, Nat. Commun., 13, 937 (2022).
    Abstract – Open Access Editors’ Highlight41467_2022_28582_Fig1_HTML.png

  6. L. M. Ibele, B. F. E. Curchod, Federica Agostini, A photochemical reaction from different theoretical representations, J. Phys. Chem. A, 126, 1263 (2022).
    Abstract – Open Access2022_JPCA

  7. C. Anstöter, B. F. E. Curchod, and J. R. R. Verlet, Photo-isomerization of an isolated bio-chromophore: What comes before the primary step?, Phys. Chem. Chem. Phys., 24, 1305 (2022).
    AbstractGet

  8. A. Prlj, E. Marsili, L. Hutton, D. Hollas, D. Shchepanovska, D. R. Glowacki, P. Slavíček, B. F. E. Curchod}, Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds, ACS Earth Space Chem., 6, 207 (2022).
    AbstractOpen Access Cover article
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  9. L. M. Ibele, B. F. E. Curchod, Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawningJ. Chem. Phys., 155, 174119 (2021).
    AbstractOpen Access

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  10. E. Marsili, A. Prlj, B. F. E. Curchod, Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing moleculesPhys. Chem. Chem. Phys. (Communication), 23, 12945 (2021).
    AbstractOpen Access
    graphicalabstract_NEW
  11. P. Vindel-Zandbergen, L. M. Ibele, J.-K. Ha, S. K. Min, B. F. E. Curchod, N. T. Maitra, A study of the decoherence correction derived from the exact factorization approach for nonadiabatic dynamics”, J. Chem. Theory Comput., 17, 3852 (2021). 
    Abstract – Open Accessct1c00346_0011
  12. Y. Lassmann, B. F. E. Curchod, AIMSWISS – Ab initio multiple spawning with stochastic selectionsJ. Chem. Phys. (Communication), 154, 211106 (2021).
    AbstractOpen AccessFIG1
  13. L. M. Ibele, Y. Lassmann, T. J. Martínez, B. F. E. CurchodComparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane, J. Chem. Phys., 154, 104110 (2021).
    AbstractOpen Access
    FIG1
  14. D. Shchepanovska, R. J. Shannon, B. F. E. Curchod, D. R. Glowacki, Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation, J. Phys. Chem. A, 125, 3473 (2021).
    AbstractarXivScreenshot 2021-02-19 at 19.52.04
  15. 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, 9, 189 (2021).
    AbstractOpen Accesstoc_jmcc

     


  16. 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

  17. 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
  18. 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
  19. 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
  20. 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.
    d0cp01353f-2
  21. 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
  22. 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

     


  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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).


    Screen Shot 2019-01-28 at 16.45.59.png


  33. 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
  34. 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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  35. 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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  36. B. Mignolet and B. F. E. CurchodA walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
    Abstractfig1
  37. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
    AbstractTOC2FINAL

     


  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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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  45. 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

     


  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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

     


  54. 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
  55. 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
  56. E. Baranoff and B. F. E. CurchodFIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
    Abstract
  57. 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

     


  58. 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
  59. 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
  60. 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
  61. 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

     


  62. 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
  63. 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
  64. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
    Abstractcpc
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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

     


  70. 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
  71. 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
  72. 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
  73. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
    Abstract
  74. 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
  75. 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

     


  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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

     


  82. 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
  83. 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
  84. 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

     


  85. 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