Research Articles

  1. A. Prlj, J. T. Taylor, J. Janoš, E. Lognon, D. Hollas, P. Slavíček, F. Agostini, B. F. E. Curchod, Best practices for nonadiabatic molecular dynamics simulations [Article v1.0], Living J. Comp. Mol. Sci., 7, 4157 (2026).
    Abstract – Open access 
  2. W. O. Razmus, I. Gabalski, F. Allum, G. L. Abma, M. Britton, S. Boutet, P. H. Bucksbaum, X. Cheng, S. W. Crane, G. Gate, A. Ghrist, M. Graßl, A. E. Green, N. Goff, D. A. Horke, L. Huang, M. Liang, Y. Liu, L. Ma, M. P. Minitti, T. Northey, A. Odate, J. Robinson, P. M. Weber, T. Wolf, B. F. E. Curchod, M. N. R. Ashfold, R. S. Minns, R. Forbes, Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene, J. Chem. Phys., 164, 024308 (2026).
    Abstract – Open access

  3. E. M. Burrow, J. Carmona-García, C. J. Clarke, B. F. E. Curchod, J. R. R. Verlet, The Singlet–Triplet Gap of Pyruvic Acid, J. Am. Chem. Soc., 147, 36987 (2025).
    Abstract – Open access

  4. A. E. Green, K. Chen, S. Bhattacharyya, F. Allum, S. Usenko, M. N. R. Ashfold, T. M. Baumann, K. D. Borne, M. Brouard, M. Burt, B. F. E. Curchod, B. Erk, R. J. G. Forbes, L. M. Ibele, R. A. Ingle, H. Van Sa Lam, X. Li, K. Lin, T. Mazza, J. W. McManus, M. Meyer, T. Mullins, J. P. Figueira Nunes, D. Rivas, A. Roerig, A. Rouzée, P. Schmidt, J. Searles, B. Senfftleben, H. Stapelfeldt, R. M. P. Tanyag, F. Trinter, A. S. Venkatachalam, E. Wang, E. M. Warne, P. M. Weber, T. J. A. Wolf, T. Jahnke, A. Rudenko, R. Boll, D. Rolles, Visualizing the three-dimensional arrangement of hydrogen atoms in organic molecules by Coulomb explosion imaging, J. Am. Chem. Soc., 147, 37133 (2025).
    Abstract – Open access
  5. J. Bone, J. Carmona-García, D. Hollas, B. F. E. Curchod, Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon point, J. Phys. Chem. A, 129, 9355 (2025).
    Abstract – Open access

  6. F. Hernández, B. F. E. Curchod, Spectroscopic characterisation of metastable photoswitches for CO2 capture and release, Chem. Comm., 61, 17850 (2025).
    Abstract – Open access 

  7. D. Ghosh, V. Brieskorn, C. Smith, H. J. M. Greene, R. Binyahan, F. Hernández, A. Lennox, B. F. E. Curchod, A. J. Orr-Ewing, Ultrafast Excited-State Dynamics of the Organic Photoredox Catalyst DDQ, J. Phys. Chem. Lett., 16, 9748 (2025).
    Abstract – Open access 
  8. H. J. M. Greene, D. Ghosh, I. V. Sazanovich, R. Phelps, B. C. Mackintosh, B. F. E. Curchod, A. J Orr-Ewing, How a toxic pollutant avoids photodegradation: Relaxation pathways of UV-excited 2,4-dinitrophenol in aqueous solution, Proc. Natl. Acad. Sci. U.S.A., 122, e250412312 (2025).
    Abstract – Open access – Phys.org article
  9. L. E. Cigrang, B. F. E. Curchod, R. A. Ingle, A. Kelly, J. R. Mannouch, D. Accomasso, A. Alijah, M. Barbatti, W. Chebbi, N. Došlíc, E. C. Eklund, S. Fernandez-Alberti, A. Freibert, L. González, G. Granucci, F. J. Hernández, J. Hernández-Rodríguez, A. Jain, J. Janoš, I. Kassal, A. Kirrander, Z. Lan, H. R. Larsson, D. Lauvergnat, B. Le Dé, Y. Lee, N. T. Maitra, S. K. Min, D. Peláez, D. Picconi, Z. Qiu, U. Raucci, P. Robertson, E. Sangiogo Gil, M. Sapunar, P. Schürger, P. Sinnott, S. Tretiak, A. Tikku, P. Vindel-Zandbergen, G. A. Worth, F. Agostini, S. Gómez, L. M. Ibele, A. Prlj, Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics, J. Phys. Chem. A, 129, 7023 (2025).
    Abstract – Open access
  10. P. Schürger, Y. Lassmann, F. Agostini, B. F. E. Curchod,  On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction, J. Chem Phys., 162, 196101 (2025).
    Abstract – Full text
  11. J. Janoš, P. Slavíček, B. F. E. Curchod, Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations, Acc. Chem. Res., 58, 261 (2025).
    Abstract – Open access
    ar4c00687_0006
  12. S. Mukherjee, Y. Lassmann, R. S. Mattos, B. Demoulin, B. F. E. Curchod, M. Barbatti, Assessing Nonadiabatic Dynamics Methods in Long Timescales, J. Chem. Theory. Comput., 21, 29 (2025).
    Abstract
    images_large_ct4c01349_0005
  13. J. Janoš, P. Slavíček, B. F. E. Curchod, Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost, J. Phys. Chem. Lett., 15, 10614 (2024).
    Abstract – Open accessjz4c02549_0006
  14. B. F. E. Curchod, T. J. Penfold, Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra, J. Phys. Chem. A, 128, 10826 (2024).
    Abstract – Open access
  15. C. Middleton, B. F. E. Curchod, T. J. Penfold, Partial density of states representation for accurate deep neural network predictions of X-ray spectra, Phys. Chem. Chem. Phys., 26, 24477 (2024).
    Abstract – Open access
  16. M. N. R. Ashfold, B. F. E. Curchod, D. Hollas, J. Ma, Y. A. Mankelevich, Reactive Radical Etching of Quartz by Microwave Activated CH4/H2 Plasmas Promotes Gas Phase Nanoparticle Formation, J. Phys. Chem. A, 128, 10884 (2024).
    Abstract – Open access
    jp4c05787_0009
  17. C. Gajo, D. Shchepanovska, J. F. Jones, G. Karras, P. Malakar, G. M. Greetham, O. A. Hawkins, C. J. C. Jordan, B. F. E. Curchod, T. A. A. Oliver, Nile Red Fluorescence: Where’s the Twist?, J. Phys. Chem. B, 128, 11768 (2024).
    Abstract – Open access jp4c06048_0004
  18. H. J. M. Greene, D. Ghosh, I. V. Sazanovich, R. Phelps, B. F. E. Curchod, A. J. Orr-Ewing, J. Phys. Chem. Lett., 15, 9153 (2024).
    Abstract – Open accessimages_medium_jz4c02154_0005
  19. H. McGhee, R. Totani, O. Plekan, M. Coreno, M. de Simone, A. Mumtaz, S. Sing, B. Schroeder, B. F. E. Curchod, R. A. Ingle, Core and valence photoelectron spectroscopy of a series of substituted disulfides, J. Chem. Phys., 161, 134303 (2024).
    Abstract – Open access134303_1_5.0231178.figures.online.highlight_f1
  20. D. Hollas, B. F. E. Curchod, AtmoSpec – A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds, J. Phys. Chem. A, 128, 8580 (2024).
    Abstract – Open access
    jp4c05174_0009
  21. B. F. E. Curchod, A. J. Orr-Ewing, Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry, J. Phys. Chem. A, 128, 6613 (2024).
    Abstract – Open access2024_JPCA_Atmo_LQ
  22. J. Taylor, D. J. Tozer, B. F. E. Curchod, On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory, J. Phys. Chem. A, 128, 5314 (2024).
    Abstract – Open access
    jp4c02503_0003
  23. J. Krebs, L. Brändler, I. Krummenacher, A. Friedrich, H. Braunschweig, M. Finze, B. F. E. Curchod, T. B. Marder, Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-Like Pyrenyl-o-Carborane, Chem. Eur. J., 30, e202401704 (2024).
    Abstract – Open accesschem202401704-toc-0001-m
  24. J. Janoš, J. P. Figueira Nunes, D. Hollas, P. Slavíček, B. F. E. Curchod, Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective, J. Chem. Phys., 160, 144305 (2024).
    Abstract – Open access
    144305_1_5.0203105.figures.online.highlight_f1
  25. J. P. Figueira Nunes, L. M. Ibele, S. Pathak, A. R. Attar, S. Bhattacharyya, R. Boll, K. Borne, M. Centurion, B. Erk, M.-F. Lin, R. J.G. Forbes, N. Goff, C. S. Hansen, M. Hoffmann, D. M. P. Holland, R. A. Ingle, D. Luo, S. Bhavya Muvva, A. Reid, A. Rouzée, A. Rudenko, S. Kumar Saha, X. Shen, A. Selvam Venkatachalam, X. J. Wang, M. R. Ware, S. P. Weathersby, K. Wilkin, T. J. A. Wolf, Y. Xiong, J. Yang, M. N. R. Ashfold, D. Rolles, B. F. E. Curchod, Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction, J. Am. Chem. Soc., 146, 4134 (2024).
    Abstract – Open access – In the pipeline blog post
    images_large_ja3c13046_0007-2
  26. K. D. Borne, J. C. Cooper, M. N. R. Ashfold, J. Bachmann, S. Bhattacharyya, R. Boll, M. Bonanomi, M. Bosch, C. Callegari, M. Centurion, M. Coreno, B. F. E. Curchod, M. B. Danailov, A. Demidovich, M. Di Fraia, B. Erk, D. Faccialá, R. Feifel, R. J. G. Forbes, C. S. Hansen, D. M. P. Holland, R. A. Ingle, R. Lindh, L. Ma, H. McGhee, S. Bhavya Muvva, J. P. Figueira Nunes, A. Odate, S. Pathak, O. Plekan, K. C. Prince, P. Rebernik, A. Rouzée, A. Rudenko, A. Simoncig, R. J. Squibb, A. Selvam Venkatachalam, C. Vozzi, P. M. Weber, A. Kirrander, D. Rolles, Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane, Nat. Chem., 16, 499 (2024).
    Abstract – Open access
    2024_NatChem
  27. E. Marsili, B. F. E. Curchod, A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis Adducts, J. Phys. Chem. A, 128, 996 (2024).
    Abstract – Open access
    2024_JPCA_LQ
  28. Y. Lassmann, B. F. E. Curchod, Probing the sensitivity of ab initio multiple spawning to its parameters, Theor. Chem. Acc., 142, 66 (2023).
    Abstract – Open access
    fig10
  29. C. Mapelli, J. K. Donnelly, Ú. E. Hogan, A. R. Rickard, A. T. Robinson, F. Byrne, C. R. McElroy, B. F. E. Curchod, D. Hollas, T. J. Dillon, Atmospheric oxidation of new ‘green’ solvents part II: methyl pivalate and pinacolone, Atmos. Chem. Phys., 23, 7767 (2023).
    Abstract – Open Accessacp-23-7767-2023-f05
  30. J. Janoš, I. S. Vinklárek, J. Rakovský, D. P. Mukhopadhyay, B. F. E. Curchod, M. Fárník, P. Slavíček, On the wavelength-dependent photochemistry of the atmospheric molecule CF3COCl, ACS Earth Space Chem., 7, 2275 (2023).
    Abstract – Open Accesssp3c00196_0010
  31. L. M. Ibele, E. Sangiogo Gil, B. F. E. Curchod, Federica Agostini, On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections, J. Phys. Chem. Lett., 14, 11625 (2023).
    Abstract 
    jz3c02672_0006
  32. J. T. Taylor, D. J. Tozer, B. F. E. Curchod, On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2), J. Chem. Phys., 159, 214115 (2023). 
    Abstract – Open Access
    214115_1_5.0176140.figures.online.highlight_f1
  33. A. Prlj, D. Hollas, B. F. E. Curchod, Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables, J. Phys. Chem. A, 127, 7400 (2023).
    Abstract – Open Access2023_JPCA_LQ
  34. Y. Lassmann, D. Hollas, B. F. E. Curchod, Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics, J. Phys. Chem. Lett., 13, 12011 (2022).
    Abstract – Open Accessjz2c03295_0006
  35. L. Hutton, B. F. E. Curchod, Photodynamics of Gas-Phase Pyruvic Acid Following Light Absorption in the Actinic Region, ChemPhotoChem, 6, e202200151 (2022).
    Abstract – Open Accesstoclewis

  36. 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

  37. 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).
    Abstract – Open Access

    Environmental Science & Technology

  38. 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

  39. 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

  40. 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

  41. 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]

  42. 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

  43. 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

  44. 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

  45. 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).
    Abstract – Open Access – Cover article
    aesccq

  46. L. M. Ibele, B. F. E. Curchod, Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning, J. Chem. Phys., 155, 174119 (2021).
    Abstract – Open Access

    toc

  47. E. Marsili, A. Prlj, B. F. E. Curchod, Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules, Phys. Chem. Chem. Phys. (Communication), 23, 12945 (2021).
    Abstract – Open Access
    graphicalabstract_NEW
  48. 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
  49. Y. Lassmann, B. F. E. Curchod, AIMSWISS – Ab initio multiple spawning with stochastic selections, J. Chem. Phys. (Communication), 154, 211106 (2021).
    Abstract – Open AccessFIG1
  50. L. M. Ibele, Y. Lassmann, T. J. Martínez, B. F. E. Curchod, Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane, J. Chem. Phys., 154, 104110 (2021).
    Abstract – Open Access
    FIG1
  51. 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).
    Abstract – arXivScreenshot 2021-02-19 at 19.52.04
  52. 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).
    Abstract – Open Accesstoc_jmcc

  53. 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).
    Abstract – Open Access

    TOC_better-01

  54. 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).
    Abstract – arXiv – K-State News – phys.org News – Nature Research Blog – Highlight in Nature Reviews Chemistry – Elettra Top Story – Cover article.2020_NatChem_LQ
  55. 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).
    Abstract – ChemRxiv – Open access
    Cover article.d0sc02460k
  56. 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).
    Abstract – Open Access.toc_v3_small
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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 Cover – CNRS News Agostini_et_al-2019-Wiley_Interdisciplinary_Reviews__Computational_Molecular_Science
  62. B. Mignolet, B. F. E. Curchod, Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping, J. Phys. Chem. A, 123, 3582 (2019).
    AbstractTOC.png
  63. 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
  64. B. Mignolet, B. F. E. Curchod, Steering 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
  65. 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
  66. 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
  67. 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
  68. 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

  69. 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 Dyes, Angew. Chem. Int. Ed., 58, 1764 (2019).


    Screen Shot 2019-01-28 at 16.45.59.png

  70. 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
  71. B. F. E. Curchod, F. Agostini, I. Tavernelli, CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects, Eur. Phys. J. B, 91, 168 (2018).
    Abstract
    pop_coh_errorbars
  72. 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
  73. B. Mignolet and B. F. E. Curchod, A walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
    Abstractfig1
  74. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
    AbstractTOC2FINAL
  75. 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 Atmosphere, ACS Earth Space Chem., 1, 664 (2017).
    AbstractScreen Shot 2017-11-20 at 15.19.29.png
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. B. F. E. Curchod and F. Agostini, On the Dynamics through a Conical Intersection, J. Phys. Chem. Lett., 8, 831 (2017).
    Abstract
    toc
  82. 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
  83. 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 Pulses, J. Chem. Phys. (Communication), 145, 191104 (2016).
    Abstract
  84. B. Mignolet, B. F. E. Curchod, and T. J. Martínez, Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection, Angew. Chem. Int. Ed., 55, 14993 (2016).
    Abstract
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. E. Baranoff and B. F. E. Curchod, FIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
    Abstract
  94. 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
  95. 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
  96. 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 Emitter, Dalton Trans., 43, 5667 (2014).
    Abstractc4dt90040e
  97. F. Franco de Carvalho, M. E. F. Bouduban, B. F. E. Curchod, and I. Tavernelli, Nonadiabatic Molecular Dynamics Based on Trajectories, Entropy, 16, 62 (2014).
    Abstract
  98. 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 Cells, Nature Chem., 6, 242 (2014).
    Abstract
  99. 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
  100. 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
  101. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
    Abstractcpc
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
    Abstract
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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