List of works - Basile Curchod

A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes

scientific article published on 29 June 2012

A molecular perspective on Tully models for nonadiabatic dynamics

scientific article published on 25 June 2020

A walk through the approximations of ab initio multiple spawning

scientific article published on 01 April 2018

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

scientific article published on 21 February 2018

An exact factorization perspective on quantum interferences in nonadiabatic dynamics. ⬇️

scientific article published in July 2016

Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes

scientific article published on 14 January 2019

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

scientific article published in March 2016

Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.

scientific article

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

scientific article published on 2 February 2014

Dynamics near a conical intersection—A diabolical compromise for the approximations of <i>ab initio</i> multiple spawning

scientific article published in 2021

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

scientific article published on 01 June 2015

Excited state dynamics with quantum trajectories

scientific article published on 01 January 2012

Excited-State Molecular Dynamics Triggered by Light Pulses- Ab Initio Multiple Spawning vs Trajectory Surface Hopping

scientific article published on 15 April 2019

Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

scientific article published on 14 March 2019

FIrpic: archetypal blue phosphorescent emitter for electroluminescence.

scientific article

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

scientific article published on 7 June 2016

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

scientific article published on 04 June 2020

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

scientific article published on 3 June 2015

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

scientific article published on January 2013

Materials and Molecular Modeling at the Exascale

scientific article published on 07 January 2022

Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

scientific article published on 01 January 2011

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

scientific article published on 01 November 2010

On nonadiabatic coupling vectors in time-dependent density functional theory

scientific article published in November 2009

On the Dynamics through a Conical Intersection.

scientific article published on 2 February 2017

On the importance of initial conditions for excited-state dynamics

scientific article published on 01 December 2018

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping.

scientific article

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

scientific article

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

scientific article

Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.

scientific article published in July 2010

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

scientific article published on 26 October 2016

Simulations of X-ray absorption spectra: the effect of the solvent.

scientific article published on 29 May 2012

Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex.

scientific article published on 4 September 2017

Steering the outcome of a photochemical reaction-An in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses

scientific article published on 01 March 2019

Sub-Femtosecond Stark Control of Molecular Photoexcitation with Near Single-Cycle Pulses

scientific article published on 29 January 2019

Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands

scientific article published on 25 April 2016

Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes.

scientific article published in August 2017

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

scientific article published on 19 August 2011

The charge transfer problem in density functional theory calculations of aqueously solvated molecules.

scientific article published in October 2013

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

scientific article published in 2022

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

scientific article published on 04 July 2013

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

scientific article published on 20 July 2020

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

scientific article published on May 2013

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

scientific article published on 25 January 2011

Ultrafast isomerization in acetylene dication after carbon K-shell ionization

scientific article published on 6 September 2017

List of works by Basile Curchod

A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes

A molecular perspective on Tully models for nonadiabatic dynamics

A walk through the approximations of ab initio multiple spawning

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

An exact factorization perspective on quantum interferences in nonadiabatic dynamics. ⬇️

Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes

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

Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.

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

Dynamics near a conical intersection—A diabolical compromise for the approximations of <i>ab initio</i> multiple spawning

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

Excited state dynamics with quantum trajectories

Excited-State Molecular Dynamics Triggered by Light Pulses- Ab Initio Multiple Spawning vs Trajectory Surface Hopping

Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

FIrpic: archetypal blue phosphorescent emitter for electroluminescence.

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

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

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

Materials and Molecular Modeling at the Exascale

Mechanical (QM/MM) Simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

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

On nonadiabatic coupling vectors in time-dependent density functional theory

On the Dynamics through a Conical Intersection.

On the importance of initial conditions for excited-state dynamics

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping.

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

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

Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.

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

Simulations of X-ray absorption spectra: the effect of the solvent.

Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl Complex.

Steering the outcome of a photochemical reaction-An in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses

Sub-Femtosecond Stark Control of Molecular Photoexcitation with Near Single-Cycle Pulses

Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands

Synthesis and Characterization of a Series of Bis-homoleptic Cycloruthenates with Terdentate Ligands as a Family of Panchromatic Dyes.

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

The charge transfer problem in density functional theory calculations of aqueously solvated molecules.

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

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

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

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

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

Ultrafast isomerization in acetylene dication after carbon K-shell ionization