Cavity-Modulated Proton Transfer Reactions

Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

(2022) Marcus D. Liebenthal et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping Lamb, Stark, and Purcell Effects at a Chromophore-Picocavity Junction with Hyper-Resolved Fluorescence Microscopy

(2022) Anna Rosławska et al.   Physical Review X

Bright Plasmons with Cubic Nanometer Mode Volumes through Mode Hybridization

(2021) Tong Wu et al.   ACS Photonics

Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

(2021) A. Eugene DePrince   JOURNAL OF CHEMICAL PHYSICS

Intermolecular interactions in optical cavities: An ab initio QED study

(2021) Tor S. Haugland et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity frequency-dependent theory for vibrational polariton chemistry

(2021) Xinyang Li et al.   Nature Communications

Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations

(2021) Tao E. Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation

(2021) Fabijan Pavošević et al.   Journal of Chemical Theory and Computation

Virtual Issue on Proton Transfer

(2021) Sharon Hammes-Schiffer   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic Point Contact Raman Spectroscopy of a Si(111)-7 × 7 Surface

(2021) Shuyi Liu et al.   NANO LETTERS

Polaritonic Unitary Coupled Cluster for Quantum Computations

(2021) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory

(2021) Jacopo Fregoni et al.   NANO LETTERS

Tunable self-assembled Casimir microcavities and polaritons

(2021) Battulga Munkhbat et al.   NATURE

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

(2021) Christian Schäfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Locating Single-Atom Optical Picocavities Using Wavelength-Multiplexed Raman Scattering

(2021) Jack Griffiths et al.   ACS Photonics

Relevance of the quadratic diamagnetic and self-polarization terms in cavity quantum electrodynamics

(2020) Christian Schaefer et al.   ACS Photonics

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method

(2020) Fabijan Pavošević et al.   CHEMICAL REVIEWS

Ensemble-Induced Strong Light-Matter Coupling of a Single Quantum Emitter

(2020) S. Schütz et al.   PHYSICAL REVIEW LETTERS

Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling

(2020) Bo Xiang et al.   SCIENCE

Direct molecular-level near-field plasmon and temperature assessment in a single plasmonic hotspot

(2020) Marie Richard-Lacroix et al.   Light-Science & Applications

Resolution of Gauge Ambiguities in Molecular Cavity Quantum Electrodynamics

(2020) Michael A. D. Taylor et al.   PHYSICAL REVIEW LETTERS

A coupled cluster framework for electrons and phonons

(2020) Alec F. White et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

(2020) Tor S. Haugland et al.   Physical Review X

Tilting a ground-state reactivity landscape by vibrational strong coupling

(2019) A. Thomas et al.   SCIENCE

Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis

(2019) Clàudia Climent et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Variational Theory of Nonrelativistic Quantum Electrodynamics

(2019) Nicholas Rivera et al.   PHYSICAL REVIEW LETTERS

Cavity Catalysis by Cooperative Vibrational Strong Coupling of Reactant and Solvent Molecules

(2019) Jyoti Lather et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity

(2019) Javier Galego et al.   Physical Review X

Exact Potential Energy Surface for Molecules in Cavities

(2019) Lionel Lacombe et al.   PHYSICAL REVIEW LETTERS

Resonant catalysis of thermally activated chemical reactions with vibrational polaritons

(2019) Jorge A. Campos-Gonzalez-Angulo et al.   Nature Communications

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

(2019) Johannes Flick et al.   ACS Photonics

Inverting singlet and triplet excited states using strong light-matter coupling

(2019) Elad Eizner et al.   Science Advances

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect

(2018) Mattin Urbieta et al.   ACS Nano

Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy

(2018) Vasil Rokaj et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation

(2018) Tomáš Neuman et al.   NANO LETTERS

Selective manipulation of electronically excited states through strong light–matter interactions

(2018) Kati Stranius et al.   Nature Communications

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

(2018) Johannes Flick et al.   ACS Photonics

Suppression of photo-oxidation of organic chromophores by strong coupling to plasmonic nanoantennas

(2018) Battulga Munkhbat et al.   Science Advances

From a quantum-electrodynamical light–matter description to novel spectroscopies

(2018) Michael Ruggenthaler et al.   Nature Reviews Chemistry

Nanoimaging and Control of Molecular Vibrations through Electromagnetically Induced Scattering Reaching the Strong Coupling Regime

(2018) Eric A. Muller et al.   ACS Photonics

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework

(2018) Fabijan Pavošević et al.   Journal of Chemical Theory and Computation

Manipulating azobenzene photoisomerization through strong light–molecule coupling

(2018) J. Fregoni et al.   Nature Communications

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

(2017) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum tunneling splittings from path-integral molecular dynamics

(2016) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6

(2016) Zongtang Fang et al.   Journal of Chemical Theory and Computation

Single-molecule strong coupling at room temperature in plasmonic nanocavities

(2016) Rohit Chikkaraddy et al.   NATURE

Single-molecule optomechanics in “picocavities”

(2016) Felix Benz et al.   SCIENCE

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

(2015) Camilla Pellegrini et al.   PHYSICAL REVIEW LETTERS

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

(2015) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons

(2013) I. V. Tokatly   PHYSICAL REVIEW LETTERS

Modifying Chemical Landscapes by Coupling to Vacuum Fields

(2012) James A. Hutchison et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory

(2008) Gennady Mil’nikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS