Guardado en:
| Autores principales: | Fay, Thomas P., Ferré, Nicolas, Huix-Rotllant, Miquel |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2409.10483 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
por: Kirsch, Till, et al.
Publicado: (2021)
por: Kirsch, Till, et al.
Publicado: (2021)
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
por: Levy, Andrea, et al.
Publicado: (2025)
por: Levy, Andrea, et al.
Publicado: (2025)
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
por: Bondanza, Mattia, et al.
Publicado: (2024)
por: Bondanza, Mattia, et al.
Publicado: (2024)
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
por: Nottoli, Tommaso, et al.
Publicado: (2024)
por: Nottoli, Tommaso, et al.
Publicado: (2024)
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
por: Chen, Xin, et al.
Publicado: (2024)
por: Chen, Xin, et al.
Publicado: (2024)
Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
por: Amblard, David, et al.
Publicado: (2023)
por: Amblard, David, et al.
Publicado: (2023)
Polarizable Embedding QM/MM for Periodic Systems
por: Bessner, Julian, et al.
Publicado: (2026)
por: Bessner, Julian, et al.
Publicado: (2026)
Polarizable atomic multipoles for learning long-range electrostatics
por: Kim, Dongjin, et al.
Publicado: (2026)
por: Kim, Dongjin, et al.
Publicado: (2026)
Enantioselective radical reactions can be induced by electron spin polarization: A quantum mechanism for Nature's emergent homochirality?
por: Fay, Thomas P
Publicado: (2025)
por: Fay, Thomas P
Publicado: (2025)
MRSF ‐ TDDFT : A new tool in quantum chemistry for better understanding molecules and materials
por: Woojin Park, et al.
Publicado: (2025)
por: Woojin Park, et al.
Publicado: (2025)
Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
por: Sepali, Chiara, et al.
Publicado: (2025)
por: Sepali, Chiara, et al.
Publicado: (2025)
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
por: Labat, Maxime, et al.
Publicado: (2025)
por: Labat, Maxime, et al.
Publicado: (2025)
Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
por: Li, Chenghan, et al.
Publicado: (2024)
por: Li, Chenghan, et al.
Publicado: (2024)
Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
por: Tichauer, Ruth H., et al.
Publicado: (2025)
por: Tichauer, Ruth H., et al.
Publicado: (2025)
Mapping electrostatic potential in electrolyte solution
por: Huang, Bo, et al.
Publicado: (2023)
por: Huang, Bo, et al.
Publicado: (2023)
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
por: Yu, Haiyang, et al.
Publicado: (2023)
por: Yu, Haiyang, et al.
Publicado: (2023)
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
por: Kjellgren, Erik Rosendahl, et al.
Publicado: (2023)
por: Kjellgren, Erik Rosendahl, et al.
Publicado: (2023)
Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer
por: Fay, Thomas P., et al.
Publicado: (2024)
por: Fay, Thomas P., et al.
Publicado: (2024)
Radial asymmetry in quadrupole mass filters: stability, multipole fields and resolution enhancement
por: Jana, Sukanya, et al.
Publicado: (2025)
por: Jana, Sukanya, et al.
Publicado: (2025)
Kinetics and direct imaging of electrochemically formed palladium hydride for efficient hydrogen evolution reaction
por: Camuti, Luca, et al.
Publicado: (2025)
por: Camuti, Luca, et al.
Publicado: (2025)
Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
por: Fay, Thomas P
Publicado: (2024)
por: Fay, Thomas P
Publicado: (2024)
A foundation machine learning potential with polarizable long-range interactions for materials modelling
por: Gao, Rongzhi, et al.
Publicado: (2024)
por: Gao, Rongzhi, et al.
Publicado: (2024)
Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
por: Sodomaco, Sveva, et al.
Publicado: (2025)
por: Sodomaco, Sveva, et al.
Publicado: (2025)
Accurate molecular polarizabilities with coupled-cluster theory and machine learning
por: Wilkins, David M., et al.
Publicado: (2018)
por: Wilkins, David M., et al.
Publicado: (2018)
Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
por: Ladjimi, Hela, et al.
Publicado: (2023)
por: Ladjimi, Hela, et al.
Publicado: (2023)
Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
por: Muuga, Kadri, et al.
Publicado: (2026)
por: Muuga, Kadri, et al.
Publicado: (2026)
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
por: Escalante, Leonardo Coello, et al.
Publicado: (2026)
por: Escalante, Leonardo Coello, et al.
Publicado: (2026)
Manipulating a beam of barium fluoride molecules using an electrostatic hexapole
por: Touwen, Anno, et al.
Publicado: (2024)
por: Touwen, Anno, et al.
Publicado: (2024)
Electric field-induced clustering in nanocomposite films of highly polarizable inclusions
por: Allahyarov, Elshad, et al.
Publicado: (2025)
por: Allahyarov, Elshad, et al.
Publicado: (2025)
Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
por: Aurbakken, Einar, et al.
Publicado: (2023)
por: Aurbakken, Einar, et al.
Publicado: (2023)
A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials
por: Kim, Dongjin, et al.
Publicado: (2025)
por: Kim, Dongjin, et al.
Publicado: (2025)
Exciton dynamics from the mapping approach to surface hopping: Comparison with Förster and Redfield theories
por: Runeson, Johan E., et al.
Publicado: (2023)
por: Runeson, Johan E., et al.
Publicado: (2023)
Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory
por: Pigeon, Thomas, et al.
Publicado: (2025)
por: Pigeon, Thomas, et al.
Publicado: (2025)
tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes
por: Cibinel, Luca, et al.
Publicado: (2026)
por: Cibinel, Luca, et al.
Publicado: (2026)
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
por: Levy, Andrea, et al.
Publicado: (2025)
por: Levy, Andrea, et al.
Publicado: (2025)
Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset
por: Bonacci, M., et al.
Publicado: (2026)
por: Bonacci, M., et al.
Publicado: (2026)
Electrolyte effects on the alkaline hydrogen evolution reaction: a mean-field approach
por: de Kam, Lucas B. T., et al.
Publicado: (2024)
por: de Kam, Lucas B. T., et al.
Publicado: (2024)
Preparation of tautomer-pure molecular beams by electrostatic deflection
por: Abma, Grite L., et al.
Publicado: (2024)
por: Abma, Grite L., et al.
Publicado: (2024)
A constant potential reactor framework for electrochemical reaction simulations
por: Chen, Letian, et al.
Publicado: (2024)
por: Chen, Letian, et al.
Publicado: (2024)
Active learning and explicit electrostatics enable accurate modeling of electrolytes
por: Chalykh, Olga, et al.
Publicado: (2025)
por: Chalykh, Olga, et al.
Publicado: (2025)
Ejemplares similares
-
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
por: Kirsch, Till, et al.
Publicado: (2021) -
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
por: Levy, Andrea, et al.
Publicado: (2025) -
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
por: Bondanza, Mattia, et al.
Publicado: (2024) -
A polarizable CASSCF/MM approach using the interface between OpenMMPol library and CFour
por: Nottoli, Tommaso, et al.
Publicado: (2024) -
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
por: Chen, Xin, et al.
Publicado: (2024)