F. Remacle
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View article: Photoselective isotope fractionation dynamics of N <sub>2</sub> with cosmo and atmospheric chemistry perspectives
Photoselective isotope fractionation dynamics of N <sub>2</sub> with cosmo and atmospheric chemistry perspectives Open
Stable isotope ratio measurements provide valuable insights into a broad range of natural processes, from planetary atmospheres and climate to interstellar chemistry. Nitrogen, which has two stable isotopes, exhibits varying isotope ratios…
View article: Maximal Entropy Formalism and the Restricted Boltzmann Machine
Maximal Entropy Formalism and the Restricted Boltzmann Machine Open
The connection between the maximum entropy (MaxEnt) formalism and restricted Boltzmann machines (RBMs) is natural as both give rise to a Boltzmann-like distribution with constraints enforced by Lagrange multipliers, which correspond to RBM…
View article: Compacting the Time Evolution of the Forced Morse Oscillator Using Dynamical Symmetries Derived by an Algebraic Wei-Norman Approach
Compacting the Time Evolution of the Forced Morse Oscillator Using Dynamical Symmetries Derived by an Algebraic Wei-Norman Approach Open
A practical approach is put forward for a compact representation of the time evolving density matrix of the forced Morse oscillator. This approach uses the factorized product form of the unitary time evolution operator, à la Wei-Norman. Th…
View article: Response of a Tethered Zn-Bis-Terpyridine Complex to an External Mechanical Force: A Computational Study of the Roles of the Tether and Solvent
Response of a Tethered Zn-Bis-Terpyridine Complex to an External Mechanical Force: A Computational Study of the Roles of the Tether and Solvent Open
Polymeric materials containing weak sacrificial bonds can be designed to engineer self-healing and higher toughness, improve melt-processing, or facilitate recycling. However, they usually exhibit a lower mechanical strength and are subjec…
View article: Maximal Entropy Formalism and the Restricted Boltzmann Machine
Maximal Entropy Formalism and the Restricted Boltzmann Machine Open
The connection between the Maximum Entropy (MaxEnt) formalism and Restricted Boltzmann Machines (RBMs) is natural, as both give rise to a Boltzmann-like distribution with constraints enforced by Lagrange multipliers, which corresponds to R…
View article: Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation
Isotope Effect on the Few-Femtosecond Relaxation Dynamics of the Ethylene Cation Open
Few-femtosecond extreme-ultraviolet (EUV) pulses with tunable energy are employed to initiate the Jahn-Teller structural rearrangement in the ethylene cation. We report on a combined experimental and theoretical investigation of an unusual…
View article: Measurement and Full Model of Isotope Fractionation During Photodissociation and Applications in Cosmo and Geochemistry
Measurement and Full Model of Isotope Fractionation During Photodissociation and Applications in Cosmo and Geochemistry Open
The application of isotope effects from photodissociation processes in nature date back to Viking and the observation of a massive 15N in the Martian atmosphere, derived from combined photolysis and gravitational escape. Large observed eff…
View article: Constructing Dynamical Symmetries for Quantum Computing: Applications to Coherent Dynamics in Coupled Quantum Dots
Constructing Dynamical Symmetries for Quantum Computing: Applications to Coherent Dynamics in Coupled Quantum Dots Open
Dynamical symmetries, time-dependent operators that almost commute with the Hamiltonian, extend the role of ordinary symmetries. Motivated by progress in quantum technologies, we illustrate a practical algebraic approach to computing such …
View article: Electronic coherences built by an attopulse control the forces on the nuclei
Electronic coherences built by an attopulse control the forces on the nuclei Open
Attopulses have an energy bandwidth broad enough to coherently excite several electronic states of molecules. Towards the control of chemical reactivity by attopulses we derive the quantum mechanical expression for the force exerted on the…
View article: Electronic Coherences Excited by an Ultra Short Pulse Are Robust with Respect to Averaging over Randomly Oriented Molecules as Shown by Singular Value Decomposition
Electronic Coherences Excited by an Ultra Short Pulse Are Robust with Respect to Averaging over Randomly Oriented Molecules as Shown by Singular Value Decomposition Open
We report a methodology for averaging quantum photoexcitation vibronic dynamics over the initial orientations of the molecules with respect to an ultrashort light pulse. We use singular value decomposition of the ensemble density matrix of…
View article: Electronic coherences built by an attopulse control the forces on the nuclei
Electronic coherences built by an attopulse control the forces on the nuclei Open
Attopulses have an energy bandwidth broad enough to coherently excite several electronic states of molecules. Towards the control of chemical reactivity by attopulses we derive the quantum mechanical expression for the force exerted on the…
View article: Steering Quantum Dynamics through Electronic Entanglement in Molecules Pumped by Atto and Few Femto Second Pulses
Steering Quantum Dynamics through Electronic Entanglement in Molecules Pumped by Atto and Few Femto Second Pulses Open
Broad energy band width atto pulses excite superposition of electronic states that entangle electronic and nuclear motions. We discuss how to exploit this entanglement to steer the force on the nuclei and control chemical reactivity
View article: Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N<sub>2</sub> into the N(<sup>4</sup>S) + N(<sup>2</sup>D) and N(<sup>4</sup>S) + N(<sup>2</sup>P) product channels
Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N<sub>2</sub> into the N(<sup>4</sup>S) + N(<sup>2</sup>D) and N(<sup>4</sup>S) + N(<sup>2</sup>P) product channels Open
Nonadiabatic quantum dynamics sheds light on the non-monotonic energy dependence of the branching fractions of N 2 .
View article: Constructing Dynamical Symmetries
Constructing Dynamical Symmetries Open
Optical excitation in the dipole approximation and other probes couple two quantum states of an unaddressed finite quantum mechanical discrete system. Thereby the interaction of the system with the probe is bilinear in the coherence betwee…
View article: Constructing Dynamical Symmetries
Constructing Dynamical Symmetries Open
Dynamical symmetries, operators that do not quite commute with the Hamiltonian, extend the role of ordinary symmetries. They also provide an interesting insight on constants of the motion. Motivated by progress in quantum technologies we d…
View article: Quantum Dynamical Averaging Over an Ensemble of Molecular Orientations by a Singular Value Decomposition of the Density Matrix
Quantum Dynamical Averaging Over an Ensemble of Molecular Orientations by a Singular Value Decomposition of the Density Matrix Open
We report a robust and compact methodology for averaging quantum photoexcitation dynamics over the initial orientations of the molecules with respect to an ultrashort light pulse. We use singular value decomposition of the density matrix o…
View article: A quantum annealing-sequential quadratic programming assisted finite element simulation for non-linear and history-dependent mechanical problems
A quantum annealing-sequential quadratic programming assisted finite element simulation for non-linear and history-dependent mechanical problems Open
We propose a framework to solve non-linear and history-dependent mechanical problems based on a hybrid classical computer -- quantum annealer approach. Quantum Computers are anticipated to solve particular operations exponentially faster. …
View article: Time–Frequency Signatures of Electronic Coherence of Colloidal CdSe Quantum Dot Dimer Assemblies Probed at Room Temperature by Two-Dimensional Electronic Spectroscopy
Time–Frequency Signatures of Electronic Coherence of Colloidal CdSe Quantum Dot Dimer Assemblies Probed at Room Temperature by Two-Dimensional Electronic Spectroscopy Open
Electronic coherence signatures can be directly identified in the time–frequency maps measured in two-dimensional electronic spectroscopy (2DES). Here, we demonstrate the theory and discuss the advantages of this approach via the detailed …
View article: Recombination of N Atoms in a Manifold of Electronic States Simulated by Time-Reversed Nonadiabatic Photodissociation Dynamics of N<sub>2</sub>
Recombination of N Atoms in a Manifold of Electronic States Simulated by Time-Reversed Nonadiabatic Photodissociation Dynamics of N<sub>2</sub> Open
Following a single photon VUV absorption, the N2 molecule dissociates into distinct channels leading to N atoms of different reactivities. The optically accessible singlets are bound, and dissociation occurs through spin-orbit induced tran…
View article: On the Energy-specific Photodissociation Pathways of <sup>14</sup> N <sub>2</sub> and <sup>14</sup> N <sup>15</sup> N Isotopomers to N Atoms of Different Reactivity: A Quantum Dynamical Perspective
On the Energy-specific Photodissociation Pathways of <sup>14</sup> N <sub>2</sub> and <sup>14</sup> N <sup>15</sup> N Isotopomers to N Atoms of Different Reactivity: A Quantum Dynamical Perspective Open
Photodissociation of the nitrogen molecule in the vacuum ultraviolet (VUV) is a major source of reactive nitrogen atoms in the upper atmosphere of Earth and throughout the solar system. Recent experimental studies have revealed strong ener…
View article: Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N2
Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N2 Open
Multi-state electronic dynamics at higher excitation energies is needed for the understanding of a variety of energy rich situations, including chemistry under extreme conditions, vacuum ultraviolet (VUV) induced astrochemistry, and attoch…
View article: Time-frequency signatures of electronic coherence of colloidal CdSe quantum dot dimer assemblies probed at room temperature by 2-dimensional electronic spectroscopy
Time-frequency signatures of electronic coherence of colloidal CdSe quantum dot dimer assemblies probed at room temperature by 2-dimensional electronic spectroscopy Open
Electronic coherence signatures can be directly identified in the time-frequency maps measured in 2 dimensional spectroscopy (2DES). We demonstrate the theory and discuss the advantages of this approach by a detailed application to the fas…
View article: A quantum information processing machine for computing by observables
A quantum information processing machine for computing by observables Open
A quantum machine that accepts an input and processes it in parallel is described. The logic variables of the machine are not wavefunctions (qubits) but observables (i.e., operators) and its operation is described in the Heisenberg picture…
View article: Direct time-frequency response of electronic coherences in assemblies of colloidal CdSe quantum dot dimers probed at room temperature by 2-dimensional electronic spectroscopy
Direct time-frequency response of electronic coherences in assemblies of colloidal CdSe quantum dot dimers probed at room temperature by 2-dimensional electronic spectroscopy Open
The advantages of the directly measured time-frequency maps are discussed as a useful representation of the coherent output in a 2 dimensional electronic spectroscopy (2DES). We demonstrate the theory by a detailed application to the fast …
View article: On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: a quantum dynamical perspective
On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: a quantum dynamical perspective Open
Photodissociation of the nitrogen molecule in the vacuum ultraviolet (VUV) is a major source of reactive nitrogen atoms in the upper atmosphere of Earth and throughout the solar system. Recent experimental studies reveal strong energy depe…
View article: Bond breaking of furan–maleimide adducts <i>via</i> a diradical sequential mechanism under an external mechanical force
Bond breaking of furan–maleimide adducts <i>via</i> a diradical sequential mechanism under an external mechanical force Open
An external mechanical force larger than 1 nN induces a switch from a concerted to a stepwise mechanism in the rupture of proximal dimethyl furan–maleimide [4 + 2] Diels–Alder adducts. The intermediate formed after the first bond rupture h…
View article: Correction: Bond breaking of furan–maleimide adducts <i>via</i> a diradical sequential mechanism under an external mechanical force
Correction: Bond breaking of furan–maleimide adducts <i>via</i> a diradical sequential mechanism under an external mechanical force Open
Correction for ‘Bond breaking of furan–maleimide adducts via a diradical sequential mechanism under an external mechanical force’ by Manuel Cardosa-Gutierrez, et al. , Chem. Sci. , 2023, https://doi.org/10.1039/D2SC05051J.