Search Results - "Basile, F"

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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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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AtmoSpec–A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds by Hollas, Daniel, Curchod, Basile F. E.

“…Characterizing the photolysis processes undergone by transient volatile organic compounds (VOCs) in the troposphere requires the knowledge of their…”
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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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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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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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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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Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables by Prlj, Antonio, Hollas, Daniel, Curchod, Basile F. E.

“…Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics…”
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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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Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry by Curchod, Basile F. E., Orr-Ewing, Andrew J.

“…Research that explores the chemistry of Earth’s atmosphere is central to the current understanding of global challenges such as climate change, stratospheric…”
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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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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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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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Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics by Lassmann, Yorick, Hollas, Daniel, Curchod, Basile F. E.

“…Ab initio multiple-spawning (AIMS) describes the nonadiabatic dynamics of molecules by expanding nuclear wave functions in a basis of traveling…”
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A Theoretical Perspective on the Photochemistry of Boron–Nitrogen Lewis Adducts by Marsili, Emanuele, Curchod, Basile F. E.

“…Boron–Nitrogen (B–N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in…”
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A Theoretical Perspective on the Actinic Photochemistry of 2‑Hydroperoxypropanal by Marsili, Emanuele, Prlj, Antonio, Curchod, Basile F. E.

“…The photochemical reactions triggered by the sunlight absorption of transient volatile organic compounds in the troposphere are notoriously difficult to…”
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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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