Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT

Bias-dependent local structure of water molecules at a metallic interface

(2018) Luana S. Pedroza et al.   Chemical Science

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Accurate Measurements of Dielectric and Optical Functions of Liquid Water and Liquid Benzene in the VUV Region (1–100 eV) Using Small-Angle Inelastic X-ray Scattering

(2015) Hisashi Hayashi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Using surface plasmonics to turn on fullerene's dark excitons

(2014) V. Despoja et al.   PHYSICAL REVIEW B

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Fragment-Based Time-Dependent Density Functional Theory

(2013) Martín A. Mosquera et al.   PHYSICAL REVIEW LETTERS

Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

(2011) S. Laricchia et al.   Journal of Chemical Theory and Computation

Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem

(2011) Xiao Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

(2009) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW B

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS