Research Articles

  1. L. Hutton, B. F. E. Curchod, Photodynamics of Gas-Phase Pyruvic Acid Following Light Absorption in the Actinic Region, ChemPhotoChem, in press (2022).
    AbstractOpen Accesstoclewis

  2. 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

  3. E. Marsili, A. Prlj, B. F. E. Curchod, A Theoretical Perspective on the Actinic Photochemistry of 2-hydroperoxypropanal, J. Phys. Chem. A, 126, 5420 (2022).
    AbstractOpen Access

    Environmental Science & Technology

  4. A. Klimash, A. Prlj, D. S. Yufit, A. Mallick, B. F. E. Curchod, P. R. McGonigal, P. J. Skabara, and M. K. Etherington, From phosphorescence to delayed fluorescence in one step: tuning photophysical properties by quaternisation of an sp2-hybridised nitrogen atom, J. Mater. Chem. C,10, 9484 (2022).
    Abstract – Open Accessd2tc90132c

  5. 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., 13, 5205 (2022).
    Abstract – Open AccessPicture1
  6. 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., 61, e202202193 (2022).
    Abstract – Open AccessFO7PrqHXoAMuBYe

  7. F. Agostini, B. F. E. Curchod, Chemistry without the Born-Oppenheimer approximation, Theme Issue in Phil. Trans. R. Soc. A (2022). 
    Abstract – Open AccessTA2223[99]
  8. 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

  9. 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

  10. 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

  11. 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
    aesccq


  12. 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

    toc

  13. 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
  14. 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
  15. Y. Lassmann, B. F. E. Curchod, AIMSWISS – Ab initio multiple spawning with stochastic selectionsJ. Chem. Phys. (Communication), 154, 211106 (2021).
    AbstractOpen AccessFIG1
  16. 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
  17. 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
  18. 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

     


  19. 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

  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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

     


  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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


  36. 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
  37. 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
    pop_coh_errorbars
  38. F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…, Eur. Phys. J. B, 91, 141 (2018).
    Abstract
    FIG4_wavepackets.png
  39. B. Mignolet and B. F. E. CurchodA walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
    Abstractfig1
  40. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
    AbstractTOC2FINAL

     


  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. B. F. E. Curchod and F. Agostini, On the Dynamics through a Conical Intersection, J. Phys. Chem. Lett., 8, 831 (2017).
    Abstract
    toc
  48. 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

     


  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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

     


  57. 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
  58. 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
  59. E. Baranoff and B. F. E. CurchodFIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
    Abstract
  60. 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

     


  61. 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
  62. 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
  63. 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
  64. 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

     


  65. 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
  66. 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
  67. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
    Abstractcpc
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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

     


  73. 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
  74. 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
  75. 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
  76. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
    Abstract
  77. 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
  78. 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

     


  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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

     


  85. 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
  86. 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
  87. 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

     


  88. 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