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The fourth-order algebraic diagrammatic construction scheme for the polarization propagator

The Journal of chemical physics, 2022-11, Vol.157 (18), p.184101-184101

2022

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KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124121-124121

2023

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An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric

The Journal of chemical physics, 2022-09, Vol.157 (10), p.104104-104104

2022

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A complex absorbing potential electron propagator approach to resonance states of metastable anions

Journal of physics. Conference series, 2021-03, Vol.1847 (1), p.12050

2021

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The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144304-144304

2015

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Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra

The Journal of chemical physics, 2012-02, Vol.136 (6), p.064107-064107-15

2012

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X-Ray absorption spectra of microsolvated metal cations

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (25), p.16671-16681

2016

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Strong Electronic Coupling Dominates the Absorption and Fluorescence Spectra of Covalently Bound BisBODIPYs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-02, Vol.119 (8), p.1323-1331

2015

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Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (18), p.11259-11267

2022

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Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11882-11887

2009

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A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144103-144103

2015

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The Molecular Mechanism of Photochromism in Photo-Enolizable Quinoline and Napthyridine Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12321-12329

2012

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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

Chemical reviews, 2005-11, Vol.105 (11), p.4009-4037

2005

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Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles

EPJ Web of Conferences, 2019, Vol.205, p.9013

2019

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Influence of Geometry Relaxation on the Energies of the S 1 and S 2 States of Violaxanthin, Zeaxanthin, and Lutein

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (13), p.4592-4599

Dreuw, Andreas

2006

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Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

Biochemical Society transactions, 2005-08, Vol.33 (Pt 4), p.858-862

2005

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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2943-2946

2003

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Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-10, Vol.112 (41), p.10405-10412

2008

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Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174105-174105

2019

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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Wiley interdisciplinary reviews. Computational molecular science, 2020-09, Vol.10 (5), p.e1457-n/a

2020

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Theoretical study of the initial non-radiative 1 Bu→2 Ag transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics

Chemical physics, 2017-01, Vol.482, p.27-38

2017

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Tunnelling lifetimes of metastable and binding properties of stable covalent BeCn2− (n=4,6) dianions

The Journal of chemical physics, 2000-05, Vol.112 (17), p.7400-7408

2000

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Gas-Phase Stability of Derivatives of the closo-Hexaborate Dianion B6H62

Journal of the American Chemical Society, 2002-05, Vol.124 (17), p.4910-4917

2002

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Multiply Charged Anions in the Gas Phase

Chemical reviews, 2002-01, Vol.102 (1), p.181-200

2002

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The fourth-order algebraic diagrammatic construction scheme for the polarization propagator

KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric

A complex absorbing potential electron propagator approach to resonance states of metastable anions

The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene

Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra

X-Ray absorption spectra of microsolvated metal cations

Strong Electronic Coupling Dominates the Absorption and Fluorescence Spectra of Covalently Bound BisBODIPYs

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene

A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study

The Molecular Mechanism of Photochromism in Photo-Enolizable Quinoline and Napthyridine Derivatives

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles

Influence of Geometry Relaxation on the Energies of the S 1 and S 2 States of Violaxanthin, Zeaxanthin, and Lutein

Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Theoretical study of the initial non-radiative 1 Bu→2 Ag transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics

Tunnelling lifetimes of metastable and binding properties of stable covalent BeCn2− (n=4,6) dianions

Gas-Phase Stability of Derivatives of the closo-Hexaborate Dianion B6H62

Multiply Charged Anions in the Gas Phase

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