Basile F. E. Curchod

发表

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

Antonio Prlj, Basile F. E. Curchod, Alberto Fabrizio, 2014, The journal of physical chemistry letters.

Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2013 .

D3.2.: Identification/Selection of E-CAM Quantum Dynamics Codes for developement

Basile F. E. Curchod, Sara Bonella, Momir Mališ, 2018 .

Nonadiabatic Molecular Dynamics Based on Trajectories

Basile F. E. Curchod, Ivano Tavernelli, Felipe Franco de Carvalho, 2013, Entropy.

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2012 .

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2011 .

Suppressing dimer formation by increasing conformational freedom in multi-carbazole thermally activated delayed fluorescence emitters

Basile F. E. Curchod, A. Monkman, Andrew T. Turley, 2020, Journal of Materials Chemistry C.

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic Olefins.

Basile F. E. Curchod, A. Sienkiewicz, R. Scopelliti, 2020, Journal of the American Chemical Society.

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Dalton transactions.

Full and Ab Initio Multiple Spawning

Basile F. E. Curchod, B. Curchod, 2020 .

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

Basile F. E. Curchod, T. Martínez, B. Curchod, 2018, Chemical reviews.

Ultrafast isomerization in acetylene dication after carbon K-shell ionization

Basile F. E. Curchod, T. Martínez, P. Bucksbaum, 2017, Nature Communications.

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3.

Basile F. E. Curchod, T. Martínez, B. Curchod, 2016, The journal of physical chemistry letters.

Ultrafast Isomerization in Acetylene Dication: To Be or Not To Be

Basile F. E. Curchod, T. Martínez, P. Bucksbaum, 2016, 1605.05707.

Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.

Basile F. E. Curchod, P. Marquetand, T. Martínez, 2016, The Journal of chemical physics.

Different flavors of nonadiabatic molecular dynamics

Basile F. E. Curchod, B. Curchod, F. Agostini, 2019, WIREs Computational Molecular Science.

A walk through the approximations of ab initio multiple spawning.

Basile F. E. Curchod, B. Mignolet, 2018, The Journal of chemical physics.

Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

Basile F. E. Curchod, N. Maitra, Jong-Kwon Ha, 2021, Journal of chemical theory and computation.

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Basile F. E. Curchod, Ivano Tavernelli, Ursula Rothlisberger, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane.

Basile F. E. Curchod, T. Martínez, Yorick Lassmann, 2021, The Journal of chemical physics.

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010, The Journal of chemical physics.

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs.

Basile F. E. Curchod, T. Martínez, B. Curchod, 2017, The journal of physical chemistry. A.

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection.

Basile F. E. Curchod, T. Martínez, B. Mignolet, 2016, Angewandte Chemie.

SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics.

Basile F. E. Curchod, T. Martínez, B. Curchod, 2020, The journal of physical chemistry. A.

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers.

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2014, Nature chemistry.

TDDFT and quantum-classical dynamics : a universal tool describing the dynamics of matter.

Basile F. E. Curchod, E. Gross, I. Tavernelli, 2018 .

Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

Basile F. E. Curchod, B. Curchod, Antonio Prlj, 2023, The journal of physical chemistry. A.

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic Olefins.

Basile F. E. Curchod, A. Sienkiewicz, R. Scopelliti, 2019, Journal of the American Chemical Society.

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2).

Basile F. E. Curchod, D. Tozer, Jack T. Taylor, 2023, The Journal of chemical physics.

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane

Basile F. E. Curchod, B. Curchod, A. Friedrich, 2022, Chemical science.

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

Basile F. E. Curchod, B. Curchod, J. Verlet, 2020, Nature Communications.

On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds

Basile F. E. Curchod, B. Curchod, Lea M. Ibele, 2020, The journal of physical chemistry letters.

A Photochemical Reaction in Different Theoretical Representations

Basile F. E. Curchod, B. Curchod, Lea M. Ibele, 2022, The journal of physical chemistry. A.

When the exact factorization meets conical intersections...

Basile F. E. Curchod, B. Curchod, F. Agostini, 2018, The European Physical Journal B.

On the Dynamics through a Conical Intersection.

Basile F. E. Curchod, B. Curchod, F. Agostini, 2017, The journal of physical chemistry letters.

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies.

Basile F. E. Curchod, F. Manby, D. Glowacki, 2017, The journal of physical chemistry letters.

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

Basile F. E. Curchod, B. Curchod, P. Slavíček, 2021, ACS earth & space chemistry.

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems.

Basile F. E. Curchod, C. Corminboeuf, B. Curchod, 2015, Physical chemistry chemical physics : PCCP.

Tracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening

Basile F. E. Curchod, B. Erk, D. Rolles, 2019, 1912.00531.

Local control theory in trajectory-based nonadiabatic dynamics

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2011 .

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2010 .

On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections.

Basile F. E. Curchod, F. Agostini, Eduarda Sangiogo Gil, 2023, The journal of physical chemistry letters.

Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Basile F. E. Curchod, B. Erk, D. Rolles, 2024, Nature chemistry.

Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening

Basile F. E. Curchod, B. Erk, D. Rolles, 2020, Nature Chemistry.

Chemistry without the Born–Oppenheimer approximation

Basile F. E. Curchod, B. Curchod, F. Agostini, 2022, Philosophical Transactions of the Royal Society A.

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

Basile F. E. Curchod, I. Tavernelli, B. Curchod, 2018, The European Physical Journal B.

The cause for tremendous acceleration of chloride substitution via base catalysis in the chloro pentaammine cobalt(III) ion.

Basile F. E. Curchod, B. Curchod, F. Rotzinger, 2011, Inorganic chemistry.

Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere

Basile F. E. Curchod, D. Shallcross, B. Curchod, 2017 .

Erratum: Local control theory in trajectory-based nonadiabatic dynamics (Physical Review A - Atomic, Molecular, and Optical Physics)

Basile F. E. Curchod, I. Tavernelli, U. Rothlisberger, 2012 .