:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Abma, Grite L., Parkes, Michael A., Horke, Daniel A.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2403.16617
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Mapping partial wave dynamics in scattering resonances by rotational de-excitation collisions
by: de Jongh, Tim, et al.
Published: (2021)

Ultrafast Processes in 1,2-Dichloroethene measured with a Universal XUV probe
by: McGhee, Henry G., et al.
Published: (2024)

Manipulating a beam of barium fluoride molecules using an electrostatic hexapole
by: Touwen, Anno, et al.
Published: (2024)

The "Simple" Photochemistry of Thiophene
by: Parkes, Michael A., et al.
Published: (2024)

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
by: He, Lanhai, et al.
Published: (2024)

Active learning and explicit electrostatics enable accurate modeling of electrolytes
by: Chalykh, Olga, et al.
Published: (2025)

A novel method to determine the phase-space distribution of a pulsed molecular beam
by: Mooij, Maarten C., et al.
Published: (2024)

Mapping electrostatic potential in electrolyte solution
by: Huang, Bo, et al.
Published: (2023)

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

A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials
by: Kim, Dongjin, et al.
Published: (2025)

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

Magnetic deflection of high-spin sodium dimers formed on helium nanodroplets
by: Villers, Thomas H., et al.
Published: (2025)

Simulation of hydrogen adsorption in hierarchical silicalite: Role of electrostatics and surface chemistry
by: Gautam, Siddharth, 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)

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

Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
by: Muuga, Kadri, et al.
Published: (2026)

GW with hybrid functionals for large molecular systems
by: Allen, Tucker, et al.
Published: (2024)

Rapid Dissipative Ground State Preparation at Chemical Transition States
by: Watts, Thomas W., et al.
Published: (2026)

Collisional alignment and molecular rotation control chemi-ionization of individual conformers
by: Ploenes, L., et al.
Published: (2024)

Stern-Gerlach deflection of cryogenically cold polyatomic molecules in superfluid nanodroplets
by: Kamerin, Benjamin S., et al.
Published: (2025)

MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
by: Bhatia, Nitik, et al.
Published: (2025)

Non-equilibrium lifetimes of DNA under electronic current in a molecular junction
by: Lawn, Julian A., et al.
Published: (2025)

Influence of source parameters on the longitudinal phase-space distribution of a pulsed cryogenic beam of barium fluoride molecules
by: Mooij, M C, et al.
Published: (2024)

Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
by: Marti-Dafcik, Daniel, et al.
Published: (2024)

Investigating the roles of hydrophobicity and electrostatics in the particle-scale dynamics and rheology of dense microgel suspensions
by: Chanda, Sayantan, et al.
Published: (2025)

Using molecular dynamics to investigate the driving force for graphene auto-kirigami
by: Rawlins, Charlie M., et al.
Published: (2025)

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

Towards polaritonic molecular orbitals for large molecular systems
by: Moutaoukal, Yassir El, et al.
Published: (2024)

Subspace methods for the simulation of molecular response properties on a quantum computer
by: Reinholdt, Peter, et al.
Published: (2024)

The role of confined water in the emergence of electrostatic strong coupling as revealed by nanoseparated charged lipid layers
by: Helstroffer, Swen, et al.
Published: (2025)

Charging dynamics of electric double layer capacitors including beyond-mean-field electrostatic correlations
by: Fertig, David, et al.
Published: (2025)

Ion beam treatment of thick polystyrene films
by: Kondyurin, Alexey
Published: (2025)

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
by: Vargas-Hernández, R. A., et al.
Published: (2022)

Tracing long-lived atomic coherences generated via molecular conical intersections
by: Rupprecht, Patrick, et al.
Published: (2025)

Surface hopping molecular dynamics simulation of ultrafast methyl iodide photodissociation mapped by Coulomb explosion imaging
by: Ding, Yijue, et al.
Published: (2024)

Requirements for probing chiral Casimir-Polder forces in a molecular Talbot-Lau interferometer
by: Suzuki, Fumika, et al.
Published: (2024)

Linear and nonlinear vibrational excitation driven by molecular polaritons
by: Ying, Wenxiang, et al.
Published: (2026)

Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
by: Dickinson, Joseph A., et al.
Published: (2026)

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
by: Stieffenhofer, Marc, et al.
Published: (2021)

Accurate molecular polarizabilities with coupled-cluster theory and machine learning
by: Wilkins, David M., et al.
Published: (2018)