Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation

Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy

(2018) Daeheum Cho et al.   Journal of Physical Chemistry Letters

Real-time time-dependent electronic structure theory

(2017) Joshua J. Goings et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Electron dynamics with real-time time-dependent density functional theory

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

(2016) Joshua J. Goings et al.   JOURNAL OF CHEMICAL PHYSICS

Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

(2016) Samuel Andermatt et al.   Journal of Chemical Theory and Computation

Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator

(2016) David Williams-Young et al.   Journal of Chemical Theory and Computation

Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants

(2016) Adam Bruner et al.   Journal of Chemical Theory and Computation

Resonance Raman and Excitation Energy Dependent Charge Transfer Mechanism in Halide-Substituted Hybrid Perovskite Solar Cells

(2015) Byung-wook Park et al.   ACS Nano

Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation

(2015) Conn O’Rourke et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States

(2015) Samat Tussupbayev et al.   Journal of Chemical Theory and Computation

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

(2015) Michal Repisky et al.   Journal of Chemical Theory and Computation

Peak-Shifting in Real-Time Time-Dependent Density Functional Theory

(2015) Makenzie R. Provorse et al.   Journal of Chemical Theory and Computation

Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting

(2015) Daniel Friebel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

(2015) Marius Kadek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition

(2015) Johanna I. Fuks et al.   PHYSICAL REVIEW LETTERS

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

(2014) Alessio Petrone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A facile approach to ZnO/CdS nanoarrays and their photocatalytic and photoelectrochemical properties

(2013) Chunmei Li et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory

(2013) Umberto De Giovannini et al.   CHEMPHYSCHEM

Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory

(2013) Martin Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory

(2013) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Distinguishing chemical and electromagnetic enhancement in surface-enhanced Raman spectra: The case ofpara-nitrothiophenol

(2013) Martin Thomas et al.   JOURNAL OF RAMAN SPECTROSCOPY

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses

(2012) Shampa Raghunathan et al.   JOURNAL OF CHEMICAL PHYSICS

The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory

(2012) Shampa Raghunathan et al.   Journal of Chemical Theory and Computation

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Magnetic circular dichroism in real-time time-dependent density functional theory

(2011) K.-M. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application too-Nitrophenol

(2011) Julien Guthmuller   Journal of Chemical Theory and Computation

Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes

(2010) Sandra Luber et al.   CHEMPHYSCHEM

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

(2010) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

(2010) Hanning Chen et al.   Journal of Physical Chemistry C

Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation

(2009) Krista A. Kane et al.   Journal of Physical Chemistry C

Reduction of Fermi velocity in folded graphene observed by resonance Raman spectroscopy

(2008) Zhenhua Ni et al.   PHYSICAL REVIEW B