Reliable transition properties from excited-state mean-field calculations

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

(2020) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

(2020) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

(2020) Diptarka Hait et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Efficiency in Bacterial Photosynthetic Light Harvesting

(2019) Susannah Bourne Worster et al.   Journal of Physical Chemistry Letters

Simple Models for Difficult Electronic Excitations

(2018) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

(2018) Maarten T. P. Beerepoot et al.   Journal of Chemical Theory and Computation

Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory

(2018) David Robinson   Journal of Chemical Theory and Computation

Assessment of Functionals for TDDFT Calculations of One- and Two-Photon Absorption Properties of Neutral and Anionic Fluorescent Proteins Chromophores

(2018) Dawid Grabarek et al.   Journal of Chemical Theory and Computation

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

(2017) Aaron Sisto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

FRET efficiency and antenna effect in multi-color DNA origami-based light harvesting systems

(2017) L. Olejko et al.   RSC Advances

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

(2016) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

How Static Disorder Mimics Decoherence in Anisotropy Pump–Probe Experiments on Purple-Bacteria Light Harvesting Complexes

(2016) Clement Stross et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Programming Light-Harvesting Efficiency Using DNA Origami

(2016) Elisa A. Hemmig et al.   NANO LETTERS

Coherent Transport and Energy Flow Patterns in Photosynthesis under Incoherent Excitation

(2014) Kenley M. Pelzer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assembling programmable FRET-based photonic networks using designer DNA scaffolds

(2014) Susan Buckhout-White et al.   Nature Communications

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Geometrical effects on energy transfer in disordered open quantum systems

(2013) M. Mohseni et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating excited state properties using Kohn-Sham density functional theory

(2013) Magnus W. D. Hanson-Heine et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

(2013) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes

(2013) U. Terranova et al.   Journal of Chemical Theory and Computation

Excitons in Conjugated Polymers: A Tale of Two Particles

(2013) William Barford   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Transport in Networks and Photosynthetic Complexes at the Steady State

(2013) Daniel Manzano   PLoS One

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Efficient energy transfer in light-harvesting systems, I: optimal temperature, reorganization energy and spatial–temporal correlations

(2010) Jianlan Wu et al.   NEW JOURNAL OF PHYSICS

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

(2009) Alex J. W. Thom et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems

(2009) David Beljonne et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature

(2009) A. Ishizaki et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A