158 citations · 200 across the 8 of their papers we have counts for
8 papers
Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
Matthias Blaschke, Daniel Kienzle, Zsuzsanna Koczor-Benda +3
Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets. This combination yields strong ben…
First-principles Newns-Anderson Hamiltonian Construction for Chemisorbed Hydrogen at Metal Surfaces
Nils Hertl, Zsuszanna Koczor-Benda, Reinhard J. Maurer
The Newns-Anderson Hamiltonian is widely used to describe adsorption at gas-solid interfaces, yet its construction typically relies on simplifying assumptions such as constant coup…
Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
Zsuzsanna Koczor-Benda, Joe Gilkes, Francesco Bartucca +2
A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structu…
Generative design of functional organic molecules for terahertz radiation detection
Zsuzsanna Koczor-Benda, Shayantan Chaudhuri, Joe Gilkes +3
Plasmonic nanocavities are molecule-nanoparticle junctions that offer a promising approach to upconvert terahertz radiation into visible or near-infrared light, enabling nanoscale…
Analytic evaluation of non-adiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method
Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng +2
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP…
Molecular Vibration Explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy
Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland +1
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths…
Detecting mid-infrared light by molecular frequency upconversion with dual-wavelength hybrid nanoantennas
Angelos Xomalis, Xuezhi Zheng, Rohit Chikkaraddy +6
Coherent interconversion of signals between optical and mechanical domains is enabled by optomechanical interactions. Extreme light-matter coupling produced by confining light to n…
Breaking the Selection Rules of Spin-Forbidden Molecular Absorption in Plasmonic Nanocavities
Oluwafemi S. Ojambati, William M. Deacon, Rohit Chikkaraddy +6
Controlling absorption and emission of organic molecules is crucial for efficient light-emitting diodes, organic solar cells and single-molecule spectroscopy. Here, a new molecular…