Cover Image

Generative design of functional organic molecules for terahertz radiation detection

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Koczor-Benda, Zsuzsanna, Chaudhuri, Shayantan, Gilkes, Joe, Bartucca, Francesco, Li, Liming, Maurer, Reinhard J.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
by: Koczor-Benda, Zsuzsanna, et al.
Published: (2025)

Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
by: Chaudhuri, Shayantan, et al.
Published: (2024)

Understanding and improving transferability in machine-learned activation energy predictors
by: Gilkes, Joe, et al.
Published: (2025)

Predicting long timescale kinetics under variable experimental conditions with Kinetica.jl
by: Gilkes, Joe, et al.
Published: (2024)

Role of anisotropic electronic friction in laser-driven hydrogen recombination on copper
by: Spears, Alexander, et al.
Published: (2026)

Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix method
by: Masin, Zdenek, et al.
Published: (2025)

Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
by: Weinreich, Jan, et al.
Published: (2024)

Anisotropy parameters for two-color photoionization phases in randomly oriented molecules: theory and experiment in methane and deuteromethane
by: Ertel, Dominik, et al.
Published: (2024)

Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
by: Box, Connor L., et al.
Published: (2024)

First-principles Newns-Anderson Hamiltonian Construction for Chemisorbed Hydrogen at Metal Surfaces
by: Hertl, Nils, et al.
Published: (2026)

First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
by: Meng, Gang, et al.
Published: (2024)

Unraveling vibronic interactions in molecules functionalized with optical cycling centers
by: Wojcik, Pawel, et al.
Published: (2025)

Fluorescence-detected two-dimensional electronic spectroscopy of a single molecule
by: Jana, Sanchayeeta, et al.
Published: (2024)

Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules
by: Boehmke, Alexandra, et al.
Published: (2024)

Absorption spectroscopy for laser cooling and high-fidelity detection of barium monofluoride molecules
by: Rockenhäuser, Marian, et al.
Published: (2023)

Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
by: Stark, Wojciech G., et al.
Published: (2025)

Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
by: Preston, Riley J., et al.
Published: (2024)

Diagnosing and fixing common problems in Bayesian optimization for molecule design
by: Tripp, Austin, et al.
Published: (2024)

Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
by: Stark, Wojciech G., et al.
Published: (2024)

Intracluster ion-molecule reaction in quinoline and isoquinoline dimers under the influence of diverse ionizing radiations
by: Muthuamirthambal, S., et al.
Published: (2025)

Angle-resolved photoelectron spectroscopy of the DABCO molecule probed with VUV radiation
by: Scognamiglio, Audrey, et al.
Published: (2026)

General classification of qubit encodings in ultracold diatomic molecules
by: Asnaashari, K., et al.
Published: (2023)

Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
by: Powell, Samuel R., et al.
Published: (2025)

Approximation of the electronic terms of diatomic molecules by the Morse function. The role of anharmonicity. II. Simple terms
by: Denisov, G. S., et al.
Published: (2024)

Overfitting by design: neural network density functionals for water
by: El-Din, Karim K. Alaa, et al.
Published: (2026)

Equivariant neural network for Green's functions of molecules and materials
by: Dong, Xinyang, et al.
Published: (2023)

Cosmic dust as a prerequisite for the formation of complex organic molecules in space?
by: Potapov, Alexey, et al.
Published: (2025)

Computing solvation free energies of small molecules with experimental accuracy
by: Moore, J. Harry, et al.
Published: (2024)

Quantum tomography of molecules using ultrafast electron diffraction
by: Jiang, Jiayang, et al.
Published: (2024)

Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
by: Visentin, Giorgio, et al.
Published: (2025)

Multidimensional tunnelling of molecules aligned by strong electric fields
by: Geuther, J. Amira, et al.
Published: (2025)

Entanglement-minimized orbitals enable faster quantum simulation of molecules
by: Li, Zhendong
Published: (2025)

Fragmentation in Coulomb explosion of hydrocarbon molecules
by: Taylor, Samuel S., et al.
Published: (2024)

Exact sampling of molecules in chemical space
by: Weinreich, Jan, et al.
Published: (2023)

Phase field simulations of thermal annealing for all-small molecule organic solar cells
by: Ameslon, Yasin, et al.
Published: (2024)

High permittivity processed SrTiO3 for metamaterials applications at terahertz frequencies
by: Dupas, Cyrielle, et al.
Published: (2017)

A Haldane-Anderson Hamiltonian Model for Hyperthermal Hydrogen Scattering from a Semiconductor Surface
by: Lu, Xuexun, et al.
Published: (2025)

Efficient configuration-interaction models for photoionization of molecular dimers
by: Ruivo, Julio C, et al.
Published: (2024)

Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule
by: Fromager, Emmanuel, et al.
Published: (2023)

Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
by: Aklilu, Yetmgeta, et al.
Published: (2025)