xTB related Publications

Methods

C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493

GFN1-xTB: Grimme, S.; Bannwarth, C.; Shushkov, P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parameterized for All spd-Block Elements (Z = 1-86). J. Chem. Theory Comput. 2017, 13 (5), 1989-2009 DOI: 10.1021/acs.jctc.7b00118

GFN2-xTB: Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019, 15 (3), 1652–1671 DOI: 10.1021/acs.jctc.8b01176

GFN-FF: Spicher, S.; Grimme, S. Robust atomistic modeling of materials, organometallic and biochemical systems Angew. Chem. Int. Ed. 2020, accepted article, DOI: 10.1002/anie.202004239

DFT-D4: Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019, 150, 154122 DOI: 10.1063/1.5090222

sTDA-xTB: Grimme, S.; Bannwarth, C. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB) J. Chem. Phys. 2016, 145, 054103 DOI: 10.1063/1.4959605

Applications

CREST: Pracht, P.; Bohle, F.; Grimme, S. Automated exploration of the low-energy chemical space with fast quantum chemical methods, Phys. Chem. Chem. Phys., 2020, 22, 7169-7192. DOI: 10.1039/C9CP06869D Publication Date (Web): February 12, 2020

Meta-Dynamics Simulations: Grimme, S. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations, J. Chem. Theory Comput., 2019, 15 (5), 2847-2862. DOI: 10.1021/acs.jctc.9b00143 Publication Date (Web): April 3, 2019

Calculation of gas-phase entropies: Pracht, P.; Grimme, S. Calculation of absolute molecular entropies and heat capacities made simple, Chem. Sci., 2021, 12, 6551-6568. DOI: 10.1039/D1SC00621E

Conformational entropies in solution: Gorges, J.; Grimme, S.; Hansen, A.; Pracht, P. Towards understanding solvation effects on the conformational entropy of non-rigid molecules, Phys. Chem. Chem. Phys., 2022, 24, 12249-12259. DOI: 10.1039/D1CP05805C

SPH calculations: Spicher, S.; Grimme, S. Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics J. Chem. Theory Comput. 2021, 17 (3), 1701-1714. DOI: 10.1021/acs.jctc.0c01306

Thermodynamics: Spicher, S.; Grimme, S. Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules J. Phys. Chem. Lett. 2020, 11 (16), 6606–6611 DOI: 10.1021/acs.jpclett.0c011930

Finite-Temperature Effects and H0-Tuning: Mewes, J.-M.; Hansen, A.; Grimme, S. Comment on “The Nature of Chalcogen-Bonding-Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite-Temperature Effects Restores the Agreement Between Experiment and Theory Angewandte Chemie Internation Edition 2021, 60 (24), 13144-13149 DOI: 10.1002/anie.202102679

Molecular Muscles: Kohn, J.; Spicher, S.; Bursch, M.; Grimme, S. Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods, Chem. Commun., 2022, 58, 258-261. DOI: 10.1039/D1CC05759F

Conformational Energies of Transition Metal Complexes (TMCONF40): Bursch, M.; Pracht, P.; Hansen, A.; Grimme, S. Theoretical study on conformational energies of transition metal complexes Phys. Chem. Chem. Phys. 2021, 23, 287-299 DOI: 10.1039/D0CP04696

Small Molecule Binding in Metal Organic Polyhedra: Spicher, S.; Bursch, M.; Grimme, S. Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages J. Phys. Chem. C 2020, 124 (50), 27529-27541 DOI: 10.1021/acs.jpcc.0c08617

Distance Distributions in Biomacromolecules: Spicher, S.; Abdullin, D.; Grimme, S.; Schiemann, O. Modeling of spin–spin distance distributions for nitroxide labeled biomacromolecules Phys. Chem. Chem. Phys 2020, 22, 24282-24290 DOI: 10.1039/DOCP04920D

Calculation of Redoxpotentials: Neugebauer, H.; Bohle, F.; Bursch, M.; Hansen, A.; Grimme, S. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods J. Phys. Chem. A 2020, 124 (35), 7166-7176 DOI: 10.1021/acs.jpca.0c05052

Protonation Site Determination: Pracht, P.; Bauer, C.; Grimme, S. Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites J. Comput. Chem. 2017, 38 (30), 2618-2631 DOI: 10.1002/jcc.24922

NMR Spectrum Simulation: Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum Chemistry Based Computation of Spin–Spin Coupled Nuclear Magnetic Resonance Spectra Angew. Chem. Int. Ed. 2017, 56 (20), 12485–12491 DOI: 10.1002/anie.201708266

²⁹Si NMR Chemical Shifts on GFN2-xTB- and GFN-FF-Based Structures: Bursch, M.; Gasevic, T.; Stückrath, J. B.; Grimme, S. Comprehensive Benchmark Study on the Calculation of ²⁹Si NMR Chemical Shifts, Inorg. Chem. 2021, 60 (1), 272–285 DOI: 10.1021/acs.inorgchem.0c02907

¹¹⁹Sn NMR Chemical Shifts on GFN2-xTB- and GFN-FF-Based Structures: Stückrath, J. B.; Gasevic, T.; Bursch, M.; Grimme, S. Benchmark Study on the Calculation of ¹¹⁹Sn NMR Chemical Shifts, Inorg. Chem. 2022, 61 (9), 3903–3917 DOI: 10.1021/acs.inorgchem.1c03453

Geometry Optimization of Transition-Metal Complexes: Bursch, M.; Neugebauer, H.; Grimme, S. Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods, Angew. Chem. Int. Ed. 2019, 58, 11078. DOI: 10.1002/anie.201904021

Geometry Optimization of Lanthanoid Complexes: Bursch, M.; Hansen, A.; Grimme, S. Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method Inorg. Chem. 2017, 56 (20), 12485–12491 DOI: 10.1021/acs.inorgchem.7b01950

Transition State Localization in Organometallic Complexes: Dohm, S.; Bursch, M.; Hansen, A.; Grimme, S. Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods, J. Chem. Theory Comput., 2020, 16, 2002–2012 DOI: 10.1021/acs.jctc.9b01266

Electron Ionization Mass Spectra: Koopman, J.; Grimme, S. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods, ACS Omega 2019, 4 (12), 15120-15133. DOI: 10.1021/acsomega.9b02011

ECD spectra calculation for entire proteins: Seibert, J.; Bannwarth, C.; Grimme, S. Biomolecular structure information from high-speed quantum mechanical electronic spectra calculation. J. Am. Chem. Soc. 2017, jacs.7b05833 DOI: 10.1021/jacs.7b05833

Extension of the sTDA-xTB parameter set: Seibert, J., Pisarek, J., Schmitz, S., Bannwarth, C., Grimme, S. Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB) Mol. Phys. 2018, 0(0), 1–13 DOI: 10.1080/00268976.2018.1510141

Nonlinear optical properties with sTD-DFT-xTB: De Wergifosse, M., Grimme, S. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability J. Chem. Phys 2018, 149(2), 024108. DOI:10.1063/1.5037665

Calculation of Optical Rotation for Nonrigid Systems: Bohle, F.; Seibert, J.; Grimme, S. Automated Quantum Chemistry-Based Calculation of Optical Rotation for Large Flexible Molecules J. Org. Chem. DOI: 10.1021/acs.joc.1c02008

Excited state absorption spectra with sTD-DFT-xTB: De Wergifosse, M., Grimme, S. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra J. Chem. Phys. 2019 , 150(9), 094112 DOI: 10.1063/1.5080199

Supramolecular Chemistry with GFN2-xTB: Bohle, F. Grimme, S. Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle J. Serb. Chem. Soc. 2019, 84(8), 837-844 DOI:10.2298/JSC190701079B

Conformer search for supramolecular complexes with GFN2-xTB and GFN-FF: Gorges, J.; Grimme, S.; Hansen, A. Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set Phys. Chem. Chem. Phys. 2022, 24, 28831-28843 DOI:10.1039/D2CP04049B

Geometry Optimization of (Metallo-) Proteins: Schmitz, S., Seibert, J., Ostermeir, K., Hansen, A., Göller, A. H., Grimme, S. Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures J. Phys. Chem. B 2020, 124, 3636-3646 DOI: 10.1021/acs.jpcb.0c00549