Zeitschrift: Journal of Chemical Theory and Computation

2023

Stocker, Sina ; Jung, Hyunwook ; Csányi, Gábor ; Goldsmith, C. Franklin ; Reuter, Karsten ; Margraf, Johannes T.:
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration.
In: Journal of Chemical Theory and Computation. Bd. 19 (2023) Heft 19 . - S. 6796-6804.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.3c00541

2022

Trepl, Thomas ; Schelter, Ingo ; Kümmel, Stephan:
Analyzing Excitation-Energy Transfer Based on the Time-Dependent Density Functional Theory in Real Time.
In: Journal of Chemical Theory and Computation. Bd. 18 (2022) Heft 11 . - S. 6577-6587.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.2c00600

Filser, Jakob ; Reuter, Karsten ; Oberhofer, Harald:
Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes.
In: Journal of Chemical Theory and Computation. Bd. 18 (2022) Heft 1 . - S. 461-478.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.1c00834

Wengert, Simon ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-Crystal Screenings.
In: Journal of Chemical Theory and Computation. Bd. 18 (2022) Heft 7 . - S. 4586-4593.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.2c00343

2020

Ghan, Simiam ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values.
In: Journal of Chemical Theory and Computation. Bd. 16 (2020) Heft 12 . - S. 7431-7443.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.0c00887

Gütlein, Patrick ; Blumberger, Jochen ; Oberhofer, Harald:
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model : Application to Molecular Dimers and Chains.
In: Journal of Chemical Theory and Computation. Bd. 16 (2020) Heft 9 . - S. 5723-5735.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.0c00151

Panosetti, Chiara ; Engelmann, Artur ; Nemec, Lydia ; Reuter, Karsten ; Margraf, Johannes T.:
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression.
In: Journal of Chemical Theory and Computation. Bd. 16 (2020) Heft 4 . - S. 2181-2191.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.9b00975

2019

Chen, Po-Chia ; Shevchuk, Roman ; Strnad, Felix M. ; Lorenz, Charlotte ; Karge, Lukas ; Gilles, Ralph ; Stadler, Andreas M. ; Hennig, Janosch ; Hub, Jochen S.:
Combined Small-Angle X-ray and Neutron Scattering Restraints in Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation. Bd. 15 (2019) Heft 8 . - S. 4687-4698.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.9b00292

Kick, Matthias ; Reuter, Karsten ; Oberhofer, Harald:
Intricacies of DFT+U, not only in a numeric atom centered orbital framework.
In: Journal of Chemical Theory and Computation. Bd. 15 (2019) Heft 3 . - S. 1705-1718.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.8b01211

Gütlein, Patrick ; Lang, Lucas ; Reuter, Karsten ; Blumberger, Jochen ; Oberhofer, Harald:
Toward First-Principles-Level Polarization Energies in Force Fields : A Gaussian Basis for the Atom-Condensed Kohn-Sham Method.
In: Journal of Chemical Theory and Computation. Bd. 15 (2019) Heft 8 . - S. 4516-4525.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.9b00415

2018

Chen, Po-Chia ; Hologne, Maggy ; Walker, Olivier ; Hennig, Janosch:
Ab Initio Prediction of NMR Spin Relaxation Parameters from Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation. Bd. 14 (2018) Heft 2 . - S. 1009-1019.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.7b00750

Schelter, Ingo ; Kümmel, Stephan:
Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics.
In: Journal of Chemical Theory and Computation. Bd. 14 (2018) Heft 4 . - S. 1910-1927.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.7b01013

2017

Sinstein, Markus ; Scheurer, Christoph ; Matera, Sebastian ; Blum, Volker ; Reuter, Karsten ; Oberhofer, Harald:
Efficient implicit solvation method for full potential DFT.
In: Journal of Chemical Theory and Computation. Bd. 13 (2017) Heft 11 . - S. 5582-5603.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.7b00297

2016

Ringe, Stefan ; Oberhofer, Harald ; Hille, Christoph ; Matera, Sebastian ; Reuter, Karsten:
Function-space-based solution scheme for the size-modified Poisson-Boltzmann equation in full-potential DFT.
In: Journal of Chemical Theory and Computation. Bd. 12 (2016) Heft 8 . - S. 4052-4066.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.6b00435

2014

Egger, David A. ; Weissman, Shira ; Refaely-Abramson, Sivan ; Sharifzadeh, Sahar ; Dauth, Matthias ; Baer, Roi ; Kümmel, Stephan ; Neaton, Jeffrey B. ; Zojer, Egbert ; Kronik, Leeor:
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.
In: Journal of Chemical Theory and Computation. Bd. 10 (2014) Heft 5 . - S. 1934-1952.
ISSN 1549-9626
DOI: https://doi.org/10.1021/ct400956h

2009

Makmal, Adi ; Kümmel, Stephan ; Kronik, Leeor:
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules.
In: Journal of Chemical Theory and Computation. Bd. 5 (2009) Heft 7 . - S. 1731-1740.
ISSN 1549-9626
DOI: https://doi.org/10.1021/ct800485v

Karolewski, Andreas ; Armiento, Rickard ; Kümmel, Stephan:
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional.
In: Journal of Chemical Theory and Computation. Bd. 5 (2009) Heft 4 . - S. 712-718.
ISSN 1549-9626
DOI: https://doi.org/10.1021/ct8005198