Search Results - "Curchod, Basile F. E"

Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes by Baranoff, Etienne, Curchod, Basile F. E, Frey, Julien, Scopelliti, Rosario, Kessler, Florian, Tavernelli, Ivano, Rothlisberger, Ursula, Grätzel, Michael, Nazeeruddin, Md. Khaja

“…Investigations of blue phosphorescent organic light emitting diodes (OLEDs) based on [Ir(2-(2,4-difluorophenyl)pyridine)2(picolinate)] (FIrPic) have pointed to…”
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Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron by Clarke, Connor J., Gibbard, Jemma A., Hutton, Lewis, Verlet, Jan R. R., Curchod, Basile F. E.

“…The photochemistry of pyruvic acid has attracted much scientific interest because it is believed to play critical roles in atmospheric chemistry. However,…”
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Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds by Prlj, Antonio, Curchod, Basile F. E, Fabrizio, Alberto, Floryan, Leonard, Corminboeuf, Clémence

“…Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in…”
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Ab Initio Nonadiabatic Quantum Molecular Dynamics by Curchod, Basile F. E, Martínez, Todd J

“…The Born–Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for…”
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Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore by Anstöter, Cate S., Curchod, Basile F. E., Verlet, Jan R. R.

“…Understanding the connection between the motion of the nuclei in a molecule and the rearrangement of its electrons lies at the heart of chemistry. While many…”
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Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes by Baranoff, Etienne, Curchod, Basile F. E, Monti, Filippo, Steimer, Frédéric, Accorsi, Gianluca, Tavernelli, Ivano, Rothlisberger, Ursula, Scopelliti, Rosario, Grätzel, Michael, Nazeeruddin, Md. Khaja

“…A series of homologous bis-cyclometalated iridium­(III) complexes Ir­(2,4-di-X-phenyl-pyridine)2(picolinate) (X = H, F, Cl, Br) HIrPic, FIrPic, ClIrPic, and…”
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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules by Isborn, Christine M, Mar, Brendan D, Curchod, Basile F. E, Tavernelli, Ivano, Martínez, Todd J

“…Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT)…”
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Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells by Polander, Lauren E., Yella, Aswani, Curchod, Basile F. E., Ashari Astani, Negar, Teuscher, Joël, Scopelliti, Rosario, Gao, Peng, Mathew, Simon, Moser, Jacques-E., Tavernelli, Ivano, Rothlisberger, Ursula, Grätzel, Michael, Nazeeruddin, Md. Khaja, Frey, Julien

“…Ruthenium and Co: Ruthenium(II) complexes remain prime candidates for dye‐sensitized solar applications; however, current ruthenium sensitizers are not…”
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Different flavors of nonadiabatic molecular dynamics by Agostini, Federica, Curchod, Basile F. E.

“…The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of molecules and their reactivity, partly because it introduces a somewhat…”
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Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory by Curchod, Basile F. E., Rothlisberger, Ursula, Tavernelli, Ivano

“…Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the…”
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On the Dynamics through a Conical Intersection by Curchod, Basile F. E, Agostini, Federica

“…Conical intersections represent critical topological features of potential energy surfaces and open ultrafast nonradiative deactivation channels for…”
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On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds by Prlj, Antonio, Ibele, Lea M, Marsili, Emanuele, Curchod, Basile F. E

“…Volatile organic compounds (VOCs) are ubiquitous atmospheric molecules that generate a complex network of chemical reactions in the troposphere, often…”
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A Photochemical Reaction in Different Theoretical Representations by Ibele, Lea M, Curchod, Basile F. E, Agostini, Federica

“…The Born–Oppenheimer picture has forged our representation and interpretation of photochemical processes, from photoexcitation down to the passage through a…”
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Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers by Mathew, Simon, Yella, Aswani, Gao, Peng, Humphry-Baker, Robin, Curchod, Basile F. E., Ashari-Astani, Negar, Tavernelli, Ivano, Rothlisberger, Ursula, Nazeeruddin, Md. Khaja, Grätzel, Michael

“…Dye-sensitized solar cells have gained widespread attention in recent years because of their low production costs, ease of fabrication and tunable optical…”
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Excited-State Molecular Dynamics Triggered by Light PulsesAb Initio Multiple Spawning vs Trajectory Surface Hopping by Mignolet, Benoit, Curchod, Basile F. E

“…Trajectory surface hopping (TSH) and ab initio multiple spawning are two commonly employed methods for simulating the excited-state dynamics of molecules. TSH…”
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Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies by Bennie, Simon J, Curchod, Basile F. E, Manby, Frederick R, Glowacki, David R

“…The calculation of accurate excitation energies using ab initio electronic structure methods such as standard equation of motion coupled cluster singles and…”
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Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics by Vindel-Zandbergen, Patricia, Ibele, Lea M, Ha, Jong-Kwon, Min, Seung Kyu, Curchod, Basile F. E, Maitra, Neepa T

“…We present a detailed study of the decoherence correction to surface hopping that was recently derived from the exact factorization approach. Ab initio…”
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Probing the sensitivity of ab initio multiple spawning to its parameters by Lassmann, Yorick, Curchod, Basile F. E.

“…Full multiple spawning (FMS) offers a strategy to simulate the nonadiabatic dynamics of molecular systems by describing their nuclear wavefunctions by a linear…”
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SSAIMSStochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics by Curchod, Basile F. E, Glover, William J, Martínez, Todd J

“…Ab initio multiple spawning provides a powerful and accurate way of describing the excited-state dynamics of molecular systems, whose strength resides in the…”
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Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs by Curchod, Basile F. E, Sisto, Aaron, Martínez, Todd J

“…The ultrafast decay dynamics of 4-(N,N-dimethylamino)­benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS)…”
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