Research Articles

  1. M. Barbatti, S. Bonella, B. F. E. Curchod, T. J. Martínez, P. Slavíček, T. J. A. Wolf, G. A. Worth, Prediction challenge: Cyclobutanone photochemistry, J. Chem. Phys., 165, 040401 (2026).
    Abstract – Open access
  2. N. Holmgaard List, S. Gómez, L. M. Ibele, B. F. E. Curchod, Davide Avagliano, From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem Explorer prototype, Faraday Discuss., in press (2026).
    Abstract – Open access
  3. J. Janoš, N. Holmgaard List, A. J Orr-Ewing, J. Suchan, M. Barbatti, O. Bennett, M. Brady, J. Carmona-García, R. Crespo-Otero, J. Eng, O. J. Fajen, M. Garavelli, S. Gómez, A. E. Green, F. J. Hernández, D. Hollas, L. Hutton, L. M. Ibele, A. Kirrander, Z. Lan, Y. Lassmann, J. E. Lawrence, B. G. Levine, D. V. Makhov, J. R. Mannouch, X. Miao, R. Mitrić, S. M. Parker, T. J. Penfold, J. Peng, J. O. Richardson, D. Shalashilin, P. Slavíček, K. E. Spinlove, P. Vindel-Zandbergen, F. Agostini, S. Bonella, T. J. Martínez, G. A. Worth, B. F. E. Curchod, Perspective on a challenge: Predicting the photochemistry of cyclobutanone, J. Chem. Phys., 165, 020902 (2026).
    Abstract – Open access

  4. J. Mortimer, W. Terry-Wright, B. F. E. Curchod, J. Clayden, The Mechanism of Visible-Light Photochemical Rearrangements of Conjugated Amide Enolates, Chem. Eur. J., in press (2026).
    Abstract – Open access

  5. J. Janoš, A. J. Orr-Ewing, B. F. E. Curchod, P. Slavíček, Limitations of MRSF-TDDFT for Applications in Photochemistry, J. Phys. Chem. Lett., in press (2026).
    Abstract – Open access

  6. F. Agostini, B. F. E. Curchod, A pictorial (and hopefully pedagogical) discussion on the Born–Oppenheimer approximation, Found. Chem., 28, 89 (2026).
    Abstract – Open access

  7. 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 
  8. 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

  9. 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

  10. 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
  11. 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

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

  13. 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 
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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]

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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
  54. 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
  55. Y. Lassmann, B. F. E. Curchod, AIMSWISS – Ab initio multiple spawning with stochastic selections, J. Chem. Phys. (Communication), 154, 211106 (2021).
    Abstract – Open AccessFIG1
  56. 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
  57. 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
  58. 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

  59. 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

  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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

  75. 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).


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  76. J. Suchan, D. Hollas, B. F. E. Curchod, P. Slavíček, On the Importance of Initial Conditions for Excited-State Dynamics, Faraday Discuss., 212, 307 (2018).
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  77. 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
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  78. 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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  79. B. Mignolet and B. F. E. Curchod, A walk through the approximations of ab initio multiple spawning, J. Chem. Phys., 148, 134110 (2018).
    Abstractfig1
  80. B. F. E. Curchod and T. J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chem. Rev., 118, 3305 (2018).
    AbstractTOC2FINAL
  81. 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).
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  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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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  88. 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
  89. 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
  90. 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
  91. B. F. E. Curchod, F. Agostini, and E. K. U. Gross, An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics, J. Chem. Phys., 145, 034103 (2016).
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  92. 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
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 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
  99. E. Baranoff and B. F. E. Curchod, FIrpic: Archetypal Blue Phosphorescent Emitter for Electroluminescence, Dalton Trans., 44, 8318, (2015).
    Abstract
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. B. F. E. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics within Time-Dependent Density Functional Theory, ChemPhysChem, 14, 1314 (2013).
    Abstractcpc
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. B. F. E. Curchod, I. Tavernelli, and U. Rothlisberger, Excited State Dynamics with Quantum Trajectories, Chimia, 4, 174 (2012).
    Abstract
  117. 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
  118. 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
  119. 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
  120. I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water, Chem. Phys., 391, 101 (2011).
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  121. B. F. E. Curchod and F. P. Rotzinger, The Cause of the Tremendeous Acceleration of the Chloride Substitution via a Base Catalysis in the Chloro Pentammine Cobalt(III) Ion, Inorg. Chem., 50, 8728 (2011).
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  122. 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
  123. 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
  124. 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
  125. 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
  126. 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
  127. 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
  128. 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