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Theoretical and Computational Chemistry

Working Paper

Ultrafast Formation of the Charge-Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment

Swapnil Baral, Matthew Phillips, Han Yan, Joseph Avenoso, Lars Gundlach, Björn Baumeier, Edward Lyman

Version 1 posted 17 December 2019

616

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Theoretical and Computational Chemistry

Working Paper

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

Gianluca Tirimbò, Vivek Sundaram, Onur Çaylak, Wouter Scharpach, Javier Sijen, Christoph Junghans, Joshua Brown, Felipe Zapata Ruiz, Nicolas Renaud, Jens Wehner, Björn Baumeier

Version 1 posted 31 December 2019

599

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Theoretical and Computational Chemistry

Working Paper

Machine Learning of Quasiparticle Energies in Molecules and Clusters

Onur Çaylak, Björn Baumeier

Version 1 posted 24 May 2021

286

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Theoretical and Computational Chemistry

Working Paper

Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory

Onur Çaylak, Björn Baumeier

Version 1 posted 19 October 2020

383

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Theoretical and Computational Chemistry

Working Paper

Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

Gianluca Tirimbo, Björn Baumeier

Version 2 posted 01 February 2024

208

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Theoretical and Computational Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

704

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Theoretical and Computational Chemistry

Working Paper

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded $GW$-Bethe--Salpeter Equation

Vivek Sundaram, Björn Baumeier

Version 1 posted 07 February 2024

113

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Theoretical and Computational Chemistry

Review

Embedded Many-Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems

Gianluca Tirimbo, Vivek Sundaram, Björn Baumeier

Version 2 posted 11 June 2024

116

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Theoretical and Computational Chemistry

Working Paper

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

Vivek Sundaram, Alexey V. Lyulin, Björn Baumeier

Version 2 posted 22 October 2020

450

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Theoretical and Computational Chemistry

Working Paper

Multiscale Simulations of Singlet and Triplet Exciton Dynamics in Disordered Molecular Systems based on Many-Body Green’s Functions Theory

Jens Wehner, Björn Baumeier

Version 1 posted 19 April 2019

742

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10 results in Björn Baumeier in Authors: Björn Baumeier

Ultrafast Formation of the Charge-Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

Machine Learning of Quasiparticle Energies in Molecules and Clusters

Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory

Non-adiabatic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded $GW$-Bethe--Salpeter Equation

Embedded Many-Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

Multiscale Simulations of Singlet and Triplet Exciton Dynamics in Disordered Molecular Systems based on Many-Body Green’s Functions Theory

10 results in Authors: Björn Baumeier