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List of works by Tobias Schwabe

Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation

scientific article published on 13 June 2012

An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

scientific article

Analysis of computational models for an accurate study of electronic excitations in GFP.

scientific article published on 10 December 2014

Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications

scientific article

Assessing Molecular Dynamics Simulations with Solvatochromism Modeling

scientific article published on 06 August 2015

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

article by Frank Neese et al published 10 November 2009 in Journal of Chemical Theory and Computation

Benzenium-ethene complex: a fundamental problem for standard second-order Møller-Plesset theory

scientific article published in April 2009

Comment on "Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: a sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation" [J. Chem. Phys. 137, 214504 (2012

scientific article published on June 7, 2013

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

scientific article published on 15 April 2013

Corrected Polarizable Embedding: Improving the Induction Contribution to Perichromism for Linear Response Theory

scientific article

Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin

scientific article

Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations.

scientific article published on 18 June 2016

Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets

scientific article published in January 2017

General theory for environmental effects on (vertical) electronic excitation energies

scientific article published in October 2016

Noncovalent metal-metal interactions: the crucial role of london dispersion in a bimetallic indenyl system.

scientific article published in October 2009

PERI-CC2: A Polarizable Embedded RI-CC2 Method.

scientific article published on 9 August 2012

Reformulation of the D3(Becke-Johnson) Dispersion Correction without Resorting to Higher than C₆ Dispersion Coefficients

scientific article published in July 2015

Scrutinizing the effects of polarization in QM/MM excited state calculations

scientific article published on 22 September 2011

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

scientific article published on 01 June 2011

Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects ⬇️

scientific article published on March 21, 2013

The polarizable embedding coupled cluster method

scientific article published on 01 March 2011

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost

scientific article published on 7 March 2008

Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling.

scientific article

Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

scientific article published on 01 September 2006

Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase

scientific article published on 7 August 2009

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