Andreas Dreuw

发表

Evaluation of the restricted virtual space approximation in the algebraic‐diagrammatic construction scheme for the polarization propagator to speed‐up excited‐state calculations

Chong Yang, Andreas Dreuw, A. Dreuw, 2017, J. Comput. Chem..

Computational design of improved two‐photon active caging compounds based on nitrodibenzofuran

Andreas Dreuw, Matthias A. Polkehn, Robert Binder, 2012, J. Comput. Chem..

adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Maximilian Scheurer, Andreas Dreuw, Michael F. Herbst, 2019 .

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Toward quantum-chemical method development for arbitrary basis functions.

Andreas Dreuw, Michael F Herbst, James Emil Avery, 2018, The Journal of chemical physics.

Predicting the Efficiency of Photoswitches Using Force Analysis.

Andreas Dreuw, Tim Stauch, A. Dreuw, 2016, The journal of physical chemistry letters.

Signatures and control of strong-field dynamics in a complex system

Andreas Dreuw, Marcus Motzkus, Tiago Buckup, 2015, Proceedings of the National Academy of Sciences.

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.

Maximilian Scheurer, Andreas Dreuw, Jacob Kongsted, 2019, Journal of chemical theory and computation.

Benchmarking Excited-State Calculations Using Exciton Properties.

Andreas Dreuw, Stefanie A Mewes, Felix Plasser, 2018, Journal of chemical theory and computation.

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron‐hole correlation

Andreas Dreuw, Dirk R. Rehn, Jan Wenzel, 2015, J. Comput. Chem..

Assessment of TD‐DFT‐ and TD‐HF‐based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

Andreas Dreuw, Bernd Engels, Wenlan Liu, 2011, J. Comput. Chem..

Calculating core‐level excitations and x‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization propagator

Andreas Dreuw, Jan Wenzel, Michael Wormit, 2014, J. Comput. Chem..

New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations

Evgeny Epifanovsky, Anna I. Krylov, Andreas Dreuw, 2013, J. Comput. Chem..

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Maximilian Scheurer, Andreas Dreuw, Jacob Kongsted, 2021 .

Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

Andreas Dreuw, Marvin Hoffmann, 2021, J. Comput. Chem..

How much double excitation character do the lowest excited states of linear polyenes have

Andreas Dreuw, Jan Hendrik Starcke, Michael Wormit, 2006 .

Single-reference ab initio methods for the calculation of excited states of large molecules.

Andreas Dreuw, Martin Head-Gordon, M. Head‐Gordon, 2005, Chemical reviews.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

Andreas Dreuw, A. Dreuw, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

Andreas Dreuw, Leticia González, Stefanie A Mewes, 2017, Journal of chemical theory and computation.

The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.

Andreas Dreuw, Michael Wormit, A. Dreuw, 2014, The Journal of chemical physics.

High-level ab initio computations of the absorption spectra of organic iridium complexes.

Andreas Dreuw, Felix Plasser, F. Plasser, 2015, The journal of physical chemistry. A.

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

Maximilian Scheurer, Xin Li, Andreas Dreuw, 2019, WIREs Computational Molecular Science.

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.

Andreas Dreuw, Francesco Aquilante, Alexander Zech, 2016, The Journal of chemical physics.

New tools for the systematic analysis and visualization of electronic excitations. II. Applications.

Andreas Dreuw, Felix Plasser, Michael Wormit, 2014, The Journal of chemical physics.

A red-shifted two-photon-only caging group for three-dimensional photorelease

Andreas Dreuw, Alexander Heckel, A. Dreuw, 2018, Chemical science.

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules.

Andreas Dreuw, Patrick Norman, A. Dreuw, 2018, Chemical reviews.

Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations.

Andreas Dreuw, Jan Hendrik Starcke, Michael Wormit, 2009, The Journal of chemical physics.

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

Andreas Dreuw, Felix Plasser, Michael Wormit, 2014 .

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism.

Andreas Dreuw, Felix Plasser, Michael Wormit, 2014, The Journal of chemical physics.

A study of the excited electronic states of normal and fully deuterated furan by photoabsorption spectroscopy and high-level ab initio calculations

Andreas Dreuw, Denis Joyeux, Tatiana Korona, 2015 .

Molecular mechanism of the solid-state fluorescence behavior of the organic pigment yellow 101 and its derivatives.

Thomas Metz, Andreas Dreuw, Michael Bolte, 2005, Angewandte Chemie.

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Andreas Dreuw, Michael Wormit, A. Dreuw, 2015 .

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.

Andreas Dreuw, Massimo Olivucci, Igor Schapiro, 2015, Journal of chemical theory and computation.

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

Andreas Dreuw, Stefanie A Mewes, Felix Plasser, 2017, The journal of physical chemistry letters.

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.

Andreas Dreuw, Jan Wenzel, Michael Wormit, 2015, The Journal of chemical physics.

Comment on: ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling

Andreas Dreuw, Martin Head-Gordon, M. Head‐Gordon, 2006 .

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations.

Andreas Dreuw, Stefanie A Mewes, Felix Plasser, 2016, Physical chemistry chemical physics : PCCP.

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.

Andreas Dreuw, Jan Hendrik Starcke, Michael Wormit, 2009, The Journal of chemical physics.

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator.

Andreas Dreuw, Jan Wenzel, Michael Wormit, 2014, Journal of chemical theory and computation.

The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

Andreas Dreuw, Jan Hendrik Starcke, Michael Wormit, 2010 .

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins

Andreas Dreuw, Jesus M. Ugalde, Russell J. Boyd, 2004 .

Simulation of photoelectron spectra using the reflection principle in combination with unrestricted excitation ADC2 to assess the accuracy of excited-state calculations.

Andreas Dreuw, Pierre Eisenbrandt, A. Dreuw, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.