Department of Chemestry
Publications by Tobias Schwabe
.
| Search: Chemistry Dep. / all Hamburg | |
| 2018 | |
| 36 |
Corrected Polarizable Embedding: Improving the Induction Contribution to Perichromism for Linear Response Theory Heiner Schröder, Tobias Schwabe Journal of Chemical Theory and Computation 14, 833-842 (2018) |
2017 | |
| 35 |
Review of Proteinochromism Modeling in Computational Chemistry Tobias Schwabe Current Organic Chemistry 21, 856-871 (2017) |
| 34 |
Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets Heiner Schröder, Jens Hühnert, Tobias Schwabe Journal of Chemical Physics 146, 044115 (8 pp) (2017) |
| 33 |
Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling Tobias Schwabe , Lars Goerigk Journal of Chemical Theory and Computation 13, 4307-4323 (2017) |
2016 | |
| 32 |
General theory for environmental effects on (vertical) electronic excitation energies Tobias Schwabe Journal of Chemical Physics 145, 154105/1-154105/7 (2016) |
| 31 |
Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations Heiner Schröder, Tobias Schwabe Journal of Computational Chemistry 37, 2052-2059 (2016) |
2015 | |
| 30 |
Reformulation of the D3(Becke-Johnson) dispersion correction without resorting to higher than C6 dispersion coefficients Heiner Schröder, Anne Creon, Tobias Schwabe Journal of Chemical Theory and Computation 11, 3163-3170 (2015) |
| 29 |
Assessing Molecular Dynamics Simulations with Solvatochromism Modeling Tobias Schwabe Journal of Physical Chemistry B 119, 10693-10700 (2015) Erratum: Journal of Physical Chemistry B 120, 4329-4329 (2016) |
| 28 |
Benchmark of electronic structure methods for protein-ligand interactions based on high-level reference data Nusret Duygu Yilmazer, Pascal Heitel, Tobias Schwabe , Martin Korth Journal of Theoretical and Computational Chemistry 14, 1540001 (2015) |
| 27 |
Analysis of computational models for an accurate study of electronic excitations in GFP Tobias Schwabe , Maarten T. P. Beerepoot, Jógvan Magnus Haugaard Olsen, Jacob Kongsted Physical Chemistry Chemical Physics 17, 2582-2588 (2015) Erratum: Physical Chemistry Chemical Physics 18, 1349-1349 (2016) |
2014 | |
| 26 |
Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin Nanna H. List, Frederico M. Pimenta, Lotte Holmegaard, Rasmus L. Jensen, Michael Etzerodt, Tobias Schwabe , Jacob Kongsted, Peter R. Ogilby, Ove Christiansen Physical Chemistry Chemical Physics 16, 9950-9959 (2014) |
| 25 |
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 Tobias Schwabe Physical Chemistry Chemical Physics 16, 14559-14567 (2014) |
| 24 |
Arbeitskreis Theoretische und Computergestützte Chemie, Institut für Physikalische Chemie und Zentrum für Bioinformatik Tobias Schwabe Institut für physikalische Chemie - Physikalische Chemie in Hamburg 40-41 (2014), Publisher: VMK-Verlag, Monsheim |
2013 | |
| 23 |
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)] Tobias Schwabe Journal of Chemical Physics 138, 217101/1-217101/1 (2013) |
| 22 |
Systematic Study of the Basis Set Superposition Error in Core-Electron Correlation Effects Tobias Schwabe Journal of Physical Chemistry A 117, 2879-2883 (2013) |
| 21 |
Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants Kristian Sneskov, Jógvan Magnus Haugaard Olsen, Tobias Schwabe , Christof Hättig, Ove Christiansena, Jacob Kongsted Physical Chemistry Chemical Physics 15, 7567-7576 (2013) |
| 20 |
Jenseits von Google - Chemie im Computer- und Informationszeitalter (Beyond Google: chemistry in the computer and information age) Matthias Rarey , Tobias Schwabe Praxis der Naturwissenschaften, Chemie in der Schule 62 (2) 5-10 (2013) |
2012 | |
| 19 |
PERI-CC2: A Polarizable Embedded RI-CC2 Method Tobias Schwabe , Kristian Sneskov, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Ove Christiansen, Christof Hättig Journal of Chemical Theory and Computation 8, 3274-3283 (2012) |
| 18 |
Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation Tobias Schwabe Journal of Computational Chemistry 33, 2067-2072 (2012) |
2011 | |
| 17 |
Wenn ich mich kurz vorstellen dürfte...? Tobias Schwabe CU - Chemie UniHamburg - Die Mitarbeiterzeitung (11) 14-14 (2011) |
| 16 |
The polarizable embedding coupled cluster method Kristian Sneskov, Tobias Schwabe , Jacob Kongsted, Ove Christiansen Journal of Chemical Physics 134, 104108 (2011) |
| 15 |
Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations Tobias Schwabe , Jógvan Magnus Haugaard Olsen, Kristian Sneskov, Jacob Kongsted, Ove Christiansen Journal of Chemical Theory and Computation 7, 2209-2217 (2011) |
| 14 |
Scrutinizing the effects of polarization in QM/MM excited state calculations Kristian Sneskov, Tobias Schwabe , Ove Christiansen, Jacob Kongsted Physical Chemistry Chemical Physics 13, 18551-18560 (2011) |
2010 | |
| 13 |
Calculation of Magnetic Couplings with Double-Hybrid Density Functionals Tobias Schwabe , Stefan Grimme Journal of Physical Chemistry Letters 1, 1201-1204 (2010) |
| 12 |
Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry Tobias Schwabe , Robert Huenerbein, Stefan Grimme Synlett 10, 1431-1441 (2010) |
2009 | |
| 11 |
Assessment
of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics Frank Neese, Tobias Schwabe , Simone Kossmann, Birgitta Schirmer, Stefan Grimme Journal of Chemical Theory and Computation 5, 3060-3073 (2009) |
| 10 |
Benzenium-Ethene Complex: A Fundamental Problem for Standard Second-Order Møller-Plesset Theory Tobias Schwabe , Stefan Grimme Journal of Physical Chemistry A 113, 3005-3008 (2009) |
| 9 |
Non-Covalent Metal-Metal Interactions: The Crucial Role of London-Dispersion in a Bimetallic Indenyl System Tobias Schwabe , Stefan Grimme, Jean-Pierre Djukic Journal of the American Chemical Society 131, 14156-14157 (2009) |
| 8 |
Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase Simon Beuck, Tobias Schwabe , Stefan Grimme, Nils Schlörer, Matthias Kamber, Wilhelm Schänzer, Mario Thevis Journal of the American Society for Mass Spectrometry 20, 2034-2048 (2009) |
| 7 |
Doppelhybride in der Dichtefunktionaltheorie. Methodische Untersuchungen und Erweiterungen Tobias Schwabe -/- Supervisor: Stefan Grimme Dissertation, Münster (2009) |
2008 | |
| 6 |
Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost Tobias Schwabe , Stefan Grimme Accounts of Chemical Research 41, 569-579 (2008) |
| 5 |
Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions Tobias Schwabe , Stefan Grimme European Journal of Organic Chemistry 5928-5935 (2008) |
2007 | |
| 4 |
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications Frank Neese, Tobias Schwabe , Stefan Grimme Journal of Chemical Physics 126, 124115/1-124115/15 (2007) |
| 3 |
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules Stefan Grimme, Jens Antony, Tobias Schwabe , Christian Mück-Lichtenfeld Organic & Biomolecular Chemistry 5, 741-758 (2007) |
| 2 |
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability Tobias Schwabe , Stefan Grimme Physical Chemistry Chemical Physics 9, 3397-3406 (2007) |
2006 | |
| 1 |
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects Tobias Schwabe , Stefan Grimme Physical Chemistry Chemical Physics 8, 4398-4401 (2006) |