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Basile F. E. Curchod - Publications

Affiliations: 
2017-2022 Chemistry Durham University, Durham, England, United Kingdom 
 2022- Chemistry University of Bristol, Bristol, England, United Kingdom 
Area:
Nonadiabatic dynamics
Website:
https://in-silico-photochem.com/
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35 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Agostini F, Gross E, Curchod BF. Electron-nuclear entanglement in the time-dependent molecular wavefunction Computational and Theoretical Chemistry. 1151: 99-106. DOI: 10.1016/J.Comptc.2019.01.021  0.436
2017 Curchod BF, Agostini F. On the Dynamics through a Conical Intersection. The Journal of Physical Chemistry Letters. PMID 28151670 DOI: 10.1021/Acs.Jpclett.7B00043  0.407
2016 Curchod BF, Sisto A, Martínez TJ. Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. The Journal of Physical Chemistry. A. PMID 27976899 DOI: 10.1021/Acs.Jpca.6B09962  0.599
2016 Mignolet B, Curchod BF, Martínez TJ. Communication: XFAIMS-eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics. 145: 191104. PMID 27875877 DOI: 10.1063/1.4967761  0.543
2016 Mignolet B, Curchod BF, Martínez TJ. Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. Angewandte Chemie (International Ed. in English). PMID 27781367 DOI: 10.1002/Anie.201607633  0.587
2016 Curchod BF, Agostini F, Gross EK. An exact factorization perspective on quantum interferences in nonadiabatic dynamics. The Journal of Chemical Physics. 145: 034103. PMID 27448870 DOI: 10.1063/1.4958637  0.425
2016 Snyder JW, Curchod BF, Martínez TJ. GPU-Accelerated State-Averaged CASSCF Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3. The Journal of Physical Chemistry Letters. PMID 27266759 DOI: 10.1021/Acs.Jpclett.6B00970  0.614
2016 Curchod BF, Rauer C, Marquetand P, González L, Martínez TJ. Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. The Journal of Chemical Physics. 144: 101102. PMID 26979674 DOI: 10.1063/1.4943571  0.559
2015 Prlj A, Curchod BF, Fabrizio A, Floryan L, Corminboeuf C. Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds. The Journal of Physical Chemistry Letters. 6: 13-21. PMID 26263085 DOI: 10.1021/Jz5022087  0.759
2015 Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2127-33. PMID 26036986 DOI: 10.1002/Cphc.201500190  0.662
2015 Prlj A, Curchod BF, Corminboeuf C. Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems. Physical Chemistry Chemical Physics : Pccp. 17: 14719-30. PMID 25975584 DOI: 10.1039/C5Cp01429H  0.765
2015 Baranoff E, Curchod BF. FIrpic: archetypal blue phosphorescent emitter for electroluminescence. Dalton Transactions (Cambridge, England : 2003). 44: 8318-29. PMID 25388935 DOI: 10.1039/C4Dt02991G  0.309
2014 Franco de Carvalho F, Curchod BF, Penfold TJ, Tavernelli I. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation. The Journal of Chemical Physics. 140: 144103. PMID 24735284 DOI: 10.1063/1.4870010  0.582
2014 Mathew S, Yella A, Gao P, Humphry-Baker R, Curchod BF, Ashari-Astani N, Tavernelli I, Rothlisberger U, Nazeeruddin MK, Grätzel M. Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. Nature Chemistry. 6: 242-7. PMID 24557140 DOI: 10.1038/Nchem.1861  0.563
2014 Frey J, Curchod BF, Scopelliti R, Tavernelli I, Rothlisberger U, Nazeeruddin MK, Baranoff E. Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. Dalton Transactions (Cambridge, England : 2003). 43: 5667-79. PMID 24345847 DOI: 10.1039/C3Dt52739E  0.582
2013 Curchod BF, Penfold TJ, Rothlisberger U, Tavernelli I. Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory. Chimia. 67: 218-21. PMID 23967692 DOI: 10.2533/Chimia.2013.218  0.637
2013 Isborn CM, Mar BD, Curchod BF, Tavernelli I, Martínez TJ. The charge transfer problem in density functional theory calculations of aqueously solvated molecules. The Journal of Physical Chemistry. B. 117: 12189-201. PMID 23964865 DOI: 10.1021/Jp4058274  0.736
2013 Polander LE, Yella A, Curchod BF, Ashari Astani N, Teuscher J, Scopelliti R, Gao P, Mathew S, Moser JE, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK, Frey J. Towards compatibility between ruthenium sensitizers and cobalt electrolytes in dye-sensitized solar cells. Angewandte Chemie (International Ed. in English). 52: 8731-5. PMID 23828840 DOI: 10.1002/Anie.201304608  0.512
2013 Curchod BF, Tavernelli I. On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping. The Journal of Chemical Physics. 138: 184112. PMID 23676034 DOI: 10.1063/1.4803835  0.638
2013 Curchod BF, Rothlisberger U, Tavernelli I. Trajectory-based nonadiabatic dynamics with time-dependent density functional theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1314-40. PMID 23625831 DOI: 10.1002/Cphc.201200941  0.68
2013 de Carvalho F, Bouduban M, Curchod B, Tavernelli I. Nonadiabatic Molecular Dynamics Based on Trajectories Entropy. 16: 62-85. DOI: 10.3390/E16010062  0.672
2013 Curchod B, Penfold T, Rothlisberger U, Tavernelli I. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory Open Physics. 11. DOI: 10.2478/S11534-013-0321-2  0.646
2012 Kessler F, Curchod BF, Tavernelli I, Rothlisberger U, Scopelliti R, Di Censo D, Grätzel M, Nazeeruddin MK, Baranoff E. A simple approach to room temperature phosphorescent allenylidene complexes. Angewandte Chemie (International Ed. in English). 51: 8030-3. PMID 22753404 DOI: 10.1002/Anie.201203329  0.515
2012 Penfold TJ, Curchod BF, Tavernelli I, Abela R, Rothlisberger U, Chergui M. Simulations of X-ray absorption spectra: the effect of the solvent. Physical Chemistry Chemical Physics : Pccp. 14: 9444-50. PMID 22644432 DOI: 10.1039/C2Cp24080G  0.569
2012 Curchod BF, Rothlisberger U, Tavernelli I. Excited state dynamics with quantum trajectories. Chimia. 66: 174-7. PMID 22613143 DOI: 10.2533/Chimia.2012.174  0.61
2012 Baranoff E, Curchod BF, Monti F, Steimer F, Accorsi G, Tavernelli I, Rothlisberger U, Scopelliti R, Grätzel M, Nazeeruddin MK. Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexes. Inorganic Chemistry. 51: 799-811. PMID 22220696 DOI: 10.1021/Ic2011474  0.619
2012 Baranoff E, Curchod BF, Frey J, Scopelliti R, Kessler F, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK. Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes. Inorganic Chemistry. 51: 215-24. PMID 22148629 DOI: 10.1021/Ic202162Q  0.524
2011 Brunk E, Ashari N, Athri P, Campomanes P, de Carvalho FF, Curchod BF, Diamantis P, Doemer M, Garrec J, Laktionov A, Micciarelli M, Neri M, Palermo G, Penfold TJ, Vanni S, et al. Pushing the frontiers of first-principles based computer simulations of chemical and biological systems. Chimia. 65: 667-71. PMID 22026176 DOI: 10.2533/Chimia.2011.667  0.558
2011 Curchod BF, Rotzinger FP. The cause for tremendous acceleration of chloride substitution via base catalysis in the chloro pentaammine cobalt(III) ion. Inorganic Chemistry. 50: 8728-40. PMID 21854022 DOI: 10.1021/Ic102034N  0.39
2011 Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena. Chimia. 65: 330-3. PMID 21744687 DOI: 10.2533/Chimia.2011.330  0.682
2011 Curchod BF, Tavernelli I, Rothlisberger U. Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 13: 3231-6. PMID 21264437 DOI: 10.1039/C0Cp02175J  0.644
2011 Tavernelli I, Curchod BF, Rothlisberger U. Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water Chemical Physics. 391: 101-109. DOI: 10.1016/J.Chemphys.2011.03.021  0.651
2010 Tavernelli I, Curchod BF, Laktionov A, Rothlisberger U. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond. The Journal of Chemical Physics. 133: 194104. PMID 21090851 DOI: 10.1063/1.3503765  0.638
2010 Dutta B, Curchod BF, Campomanes P, Solari E, Scopelliti R, Rothlisberger U, Severin K. Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 8400-9. PMID 20583066 DOI: 10.1002/Chem.201000855  0.314
2009 Tavernelli I, Curchod BF, Rothlisberger U. On nonadiabatic coupling vectors in time-dependent density functional theory. The Journal of Chemical Physics. 131: 196101. PMID 19929081 DOI: 10.1063/1.3265858  0.533
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