:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Levy, Andrea, Antalík, Andrej, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2511.02630
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
by: Levy, Andrea, et al.
Published: (2025)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
by: Antalík, Andrej, et al.
Published: (2025)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
by: Kirsch, Till, et al.
Published: (2021)

Multiscale Biomolecular Simulations in the Exascale Era
by: Carrasco-Busturia, David, et al.
Published: (2024)

MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
by: Antalík, Andrej, et al.
Published: (2024)

Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
by: Fay, Thomas P., et al.
Published: (2024)

Polarizable Embedding QM/MM for Periodic Systems
by: Bessner, Julian, et al.
Published: (2026)

The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
by: Bondanza, Mattia, et al.
Published: (2024)

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
by: Chen, Xin, et al.
Published: (2024)

Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
by: Tichauer, Ruth H., et al.
Published: (2025)

Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
by: Sepali, Chiara, et al.
Published: (2025)

Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
by: Li, Chenghan, et al.
Published: (2024)

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
by: Labat, Maxime, et al.
Published: (2025)

Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity
by: Desmarchelier, Paul, et al.
Published: (2025)

Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models
by: Arjona-Medina, Jose, et al.
Published: (2024)

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
by: Sodomaco, Sveva, et al.
Published: (2025)

Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
by: Joll, Kit, et al.
Published: (2024)

Moments-based quantum computation of the electric dipole moment of molecular systems
by: Jones, Michael A., et al.
Published: (2025)

The nuclear electric quadrupole moment of $^{87}$Sr from highly accurate molecular relativistic calculations
by: Fabbro, Gabriele, et al.
Published: (2026)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)

tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes
by: Cibinel, Luca, et al.
Published: (2026)

Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
by: Aurbakken, Einar, et al.
Published: (2023)

Revisited nuclear magnetic dipole and electric quadrupole moments of polonium isotopes
by: Skripnikov, Leonid V., et al.
Published: (2023)

Radial asymmetry in quadrupole mass filters: stability, multipole fields and resolution enhancement
by: Jana, Sukanya, et al.
Published: (2025)

An accurate theoretical framework for the optical and electronic properties of paracyclophanes
by: Slama, Vladislav, et al.
Published: (2026)

Relativistic VQE calculations of molecular electric dipole moments on trapped ion quantum hardware
by: Chawla, Palak, et al.
Published: (2024)

Controlling rovibrational state populations of polar molecules in inhomogeneous electric fields of the Stark deceleration: molecular dynamics and quantum chemistry simulations
by: Zak, Emil, et al.
Published: (2025)

Exact series expansion for even frequency moments of the dynamic structure factor
by: Tolias, Panagiotis, et al.
Published: (2025)

Rovibrational structure and electric dipole moments of the AcOCH$_3$+ ion
by: Zakharova, Anna
Published: (2026)

Relating the dynamics of photo de-mixing in mixed bromide-iodide perovskites to ionic and electronic transport
by: Wang, Ya-Ru, et al.
Published: (2025)

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
by: Williams, Nicholas J., et al.
Published: (2024)

Polarizable atomic multipoles for learning long-range electrostatics
by: Kim, Dongjin, et al.
Published: (2026)

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
by: Romano, Salvatore, et al.
Published: (2024)

Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset
by: Bonacci, M., et al.
Published: (2026)

Best practices for nonadiabatic molecular dynamics simulations
by: Prlj, Antonio, et al.
Published: (2025)

Quantum dynamics simulation of exciton-polariton transport
by: Krupp, Niclas, et al.
Published: (2024)

A MASH simulation of the photoexcited dynamics of cyclobutanone
by: Lawrence, Joseph E., et al.
Published: (2024)

The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
by: Peng, Jiawei, et al.
Published: (2024)

QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
by: Yu, Haiyang, et al.
Published: (2023)

Characteristics of mono-, di-, and trivalent cations in electric double layers: a molecular dynamic investigation
by: Ai, Bowen, et al.
Published: (2025)