227 citations · 780 across the 18 of their papers we have counts for
19 papers
Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks
J. Arturo Esquivel, Jorge A. Campos-Gonzalez-Angulo, Sergio Pablo-García +2
Simulation-based Bayesian inference for Chemical Reaction Networks (CRNs) must simultaneously solve two computationally demanding problems: discriminating between overlapping react…
De novo molecular generation with optical property preconditioning at the token level
Haozhe Huang, Manuel Gonzalez Lastre, Hyun Suk Park +3
Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generat…
MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties
Andreas Burger, Luca Thiede, Abdulrahman Aldossary +4
Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and respo…
Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations
Kimberlee Keithley, Shunsuke Yamamoto, Ryota Kenmoku +16
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculati…
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
Luca Thiede, Abdulrahman Aldossary, Andreas Burger +9
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupl…
Quantum Algorithm for Vibronic Dynamics: Case Study on Singlet Fission Solar Cell Design
Danial Motlagh, Robert A. Lang, Paarth Jain +5
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adia…
Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers
Nicole Bellonzi, Alexander Kunitsa, Joshua T. Cantin +16
The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the effici…
The generative quantum eigensolver (GQE) and its application for ground state search
Kouhei Nakaji, Lasse Bjørn Kristensen, Ryota Kemmoku +14
We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical…
Swinging between shine and shadow: Theoretical advances on thermally-activated vibropolaritonic chemistry (a perspective)
Jorge A. Campos-Gonzalez-Angulo, Yong Rui Poh, Matthew Du +1
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are t…
Chiral edge waves in a dance-based human topological insulator
Matthew Du, Juan B. Pérez-Sánchez, Jorge A. Campos-Gonzalez-Angulo +10
Topological insulators are insulators in the bulk but feature chiral energy propagation along the boundary. This property is topological in nature and therefore robust to disorder.…
Generalization of the Tavis-Cummings model for multi-level anharmonic systems: insights on the second excitation manifold
Jorge A. Campos-Gonzalez-Angulo, Joel Yuen-Zhou
Confined electromagnetic modes strongly couple to collective excitations in ensembles of quantum emitters, producing light-matter hybrid states known as polaritons. Under such cond…
Driving chemical reactions with polariton condensates
Sindhana Pannir-Sivajothi, Jorge A. Campos-Gonzalez-Angulo, Luis A. Martínez-Martínez +2
When molecular transitions strongly couple to photon modes, they form hybrid light-matter modes called polaritons. Collective vibrational strong coupling is a promising avenue for…
Generalization of the Tavis-Cummings model for multi-level anharmonic systems
Jorge A. Campos-Gonzalez-Angulo, Raphael F. Ribeiro, Joel Yuen-Zhou
The interaction between anharmonic quantum emitters (e.g., molecular vibrations) and confined electromagnetic fields gives rise to quantum states with optical and chemical properti…
Nonequilibrium effects of cavity leakage and vibrational dissipation in thermally-activated polariton chemistry
Matthew Du, Jorge A. Campos-Gonzalez-Angulo, Joel Yuen-Zhou
In vibrational strong coupling (VSC), molecular vibrations strongly interact with the modes of an optical cavity to form hybrid light-matter states known as vibrational polaritons.…
Enhanced optical nonlinearities under strong light-matter coupling
Raphael F. Ribeiro, Jorge A. Campos-Gonzalez-Angulo, Noel C. Giebink +2
Optical microcavities and metallic nanostructures have been shown to significantly modulate the dynamics and spectroscopic response of molecular systems. We present a study of the…
Polaritonic normal modes in Transition State Theory
Jorge A. Campos-Gonzalez-Angulo, Joel Yuen-Zhou
A series of experiments demonstrate that strong light-matter coupling between vibrational excitations in isotropic solutions of molecules and resonant infrared optical microcavity…
Resonant catalysis of thermally-activated chemical reactions via vibrational polaritons
Jorge Campos-Gonzalez-Angulo, Raphael F. Ribeiro, Joel Yuen-Zhou
In the regime of ensemble vibrational strong coupling (VSC), a macroscopic number of molecular transitions couple to each resonant cavity mode, yielding two hybrid light-matter…
Polariton Chemistry: controlling molecular dynamics with optical cavities
Raphael F. Ribeiro, Luis A. Martínez-Martínez, Matthew Du +2
Molecular polaritons are the optical excitations which emerge when molecular transitions interact strongly with confined electromagnetic fields. Increasing interest in the hybrid m…
Can ultrastrong coupling change ground state chemical reactions?
Luis A. Martínez-Martínez, Raphael F. Ribeiro, Jorge Campos-González-Angulo +1
Recent advancements on the fabrication of organic micro- and nanostructures have permitted the strong collective light-matter coupling regime to be reached with molecular materials…