Tobias Schwabe

发表

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.

S. Grimme, J. Antony, Tobias Schwabe, 2007, Organic & biomolecular chemistry.

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

S. Grimme, Tobias Schwabe, 2006, Physical chemistry chemical physics : PCCP.

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

Tobias Schwabe, L. Goerigk, 2017, Journal of chemical theory and computation.

Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data

Nusret Duygu Yilmazer, M. Korth, Tobias Schwabe, 2015 .

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

S. Grimme, Tobias Schwabe, 2008, Accounts of chemical research.

Latest developments and applications of double-hybrid density functionals

F. Neese, S. Grimme, Tobias Schwabe, 2008, Chemistry Central Journal.

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

F. Neese, S. Grimme, Tobias Schwabe, 2007, The Journal of chemical physics.

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.

S. Grimme, Tobias Schwabe, 2007, Physical chemistry chemical physics : PCCP.

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

Jógvan Magnus Haugaard Olsen, J. Kongsted, O. Christiansen, 2012, Journal of chemical theory and computation.

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

Frederico M. Pimenta, J. Kongsted, O. Christiansen, 2014, Physical chemistry chemical physics : PCCP.

Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)organic Molecules

Stefan Grimme, Tobias Schwabe, S. Grimme, 2007 .

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

S. Grimme, Tobias Schwabe, J. Djukic, 2009, Journal of the American Chemical Society.

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, 2013, The Journal of chemical physics.

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

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Physical chemistry chemical physics : PCCP.

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

S. Grimme, M. Thevis, W. Schänzer, 2009, Journal of the American Society for Mass Spectrometry.

Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions

S. Grimme, Tobias Schwabe, 2008 .

Assessing Molecular Dynamics Simulations with Solvatochromism Modeling.

Tobias Schwabe, 2015, The journal of physical chemistry. B.

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

Tobias Schwabe, H. Schröder, A. Creon, 2015, Journal of chemical theory and computation.

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

Tobias Schwabe, Tobias Schwabe, 2012, J. Comput. Chem..

The polarizable embedding coupled cluster method.

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Journal of Chemical Physics.

Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations

Tobias Schwabe, Heiner Schröder, Tobias Schwabe, 2016, J. Comput. Chem..

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

Frank Neese, Stefan Grimme, Tobias Schwabe, 2009, Journal of chemical theory and computation.

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, 2014, Physical chemistry chemical physics : PCCP.

Calculation of Magnetic Couplings with Double-Hybrid Density Functionals

S. Grimme, Tobias Schwabe, 2010 .

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

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Journal of chemical theory and computation.

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

Tobias Schwabe, 2016, The Journal of chemical physics.

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

Tobias Schwabe, Jens Hühnert, H. Schröder, 2017, The Journal of chemical physics.

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

Jógvan Magnus Haugaard Olsen, J. Kongsted, M. T. P. Beerepoot, 2015, Physical chemistry chemical physics : PCCP.

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

Tobias Schwabe, H. Schröder, 2018, Journal of Chemical Theory and Computation.

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

S. Grimme, Tobias Schwabe, 2009, The journal of physical chemistry. A.

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

Jógvan Magnus Haugaard Olsen, J. Kongsted, O. Christiansen, 2013, Physical chemistry chemical physics : PCCP.

Systematic study of the basis set superposition error in core-electron correlation effects.

Tobias Schwabe, 2013, The journal of physical chemistry. A.

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line Between Accuracy and Computational Cost

S. Grimme, Tobias Schwabe, 2008 .

Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry

S. Grimme, Tobias Schwabe, R. Huenerbein, 2010 .

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

Frederico M. Pimenta, J. Kongsted, O. Christiansen, 2014, Physical chemistry chemical physics : PCCP.

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

Jógvan Magnus Haugaard Olsen, J. Kongsted, M. T. P. Beerepoot, 2015, Physical chemistry chemical physics : PCCP.