171 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Aix-Marseille UniversitéFR15 papers
- Centre National de la Recherche ScientifiqueFR13 papers
- Institut Universitaire de FranceFR7 papers
- Xiamen UniversityCN4 papers
- University of WarsawPL3 papers
- Charles UniversityCZ2 papers
- Czech Academy of Sciences, Heyrovsky InstituteCZ2 papers
- Nicolaus Copernicus UniversityPL2 papers
- Sorbonne UniversitéFR2 papers
- University of BristolGB2 papers
- Anhui UniversityCN1 paper
- Argonne National LaboratoryUS1 paper
15 papers
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…
The Quantum Measurement Problem: A Review of Recent Trends
Anderson A. Tomaz, Rafael S. Mattos, Mario Barbatti
Left on its own, a quantum state evolves deterministically under the Schrödinger Equation, forming superpositions. Upon measurement, however, a stochastic process governed by the B…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Dynamic switching of ferrocene and plasmonic interactions in Au/self-assembled monolayer/single Ag nanocube molecular junctions
Mariem Ben Youssef, Peeranuch Poungsripong, Hugo Bidotti +7
We report the redox switching of ferrocene moieties embedded in a double tunnel barrier plasmonic cavity fabricated from a click-chemistry self-assembled monolayers of ferrocenyl-a…
Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
Thomas P Fay
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is smal…
A simple approach to rotationally invariant machine learning of avector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti +2
Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (…
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
Lina Zhang, Sebastian V. Pios, Mikołaj Martyka +7
We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynami…
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou +15
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framewor…
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution
Daniel W Polak, Mariana T do Casal, Josene M Toldo +7
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thioph…
The role of electron polarization on nuclear spin diffusion
Alessandro Chessari, Samuel F. Cousin, Sami Jannin +1
Dynamic nuclear polarization (DNP) is capable of boosting signals in nuclear magnetic resonance by orders of magnitude by creating out-of-equilibrium nuclear spin polarization. The…
Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size
Miquel Huix-Rotllant, Nicolas Ferré
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge dis…
Efficient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Analytic second derivatives of electrostatic embedding (EE) quantum mechanics/molecular mechanics (QM/MM) energy are important for performing vibrational analysis and simulating vi…
Frustration, ring exchange, and the absence of long-range order in EtMeSb[Pd(dmit)]: from first principles to many-body theory
E. P. Kenny, G. David, N. Ferré +2
We parameterize Hubbard and spin models for EtMeSb[Pd(dmit)] from broken symmetry density functional calculations. This gives a scalene triangular model where the large…
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…
Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics
K. Falahati, H. Tamura, H. Burghardt +1
Light absorption of myoglobin triggers diatomic ligand photolysis and spin crossover transition of iron(II) that initiate protein conformational change. The photolysis and spin cro…