Rebecca Sure

发表

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

S. Grimme, J. Brandenburg, Rebecca Sure, 2015, ChemistryOpen.

Comprehensive theoretical study of all 1812 C60 isomers.

Andreas Hansen, S. Grimme, P. Schwerdtfeger, 2017, Physical chemistry chemical physics : PCCP.

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics.

S. Grimme, J. Antony, Rebecca Sure, 2015, Chemical communications.

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods.

S. Grimme, Rebecca Sure, 2016, Chemical communications.

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

Mechanistic study of the titanocene(III)-catalyzed radical arylation of epoxides.

S. Grimme, R. Flowers, M. Behlendorf, 2015, Chemistry.

Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

Stefan Grimme, Rebecca Sure, S. Grimme, 2013, Beilstein journal of organic chemistry.

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.

S. Grimme, K. Müller‐Buschbaum, P. Matthes, 2018, Dalton transactions.

Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy.

S. Grimme, R. Flowers, O. Schiemann, 2016, Angewandte Chemie.

Nearly degenerate isomers of C(BH)2: cumulene, carbene, or carbone?

W. D. Allen, P. Jerabek, E. Kraka, 2013, Chemistry.

Borylene complexes (BH)L2 and nitrogen cation complexes (N+)L2: isoelectronic homologues of carbones CL2.

Gernot Frenking, Rebecca Sure, Rei Kinjo, 2012, Chemistry.

Substituent effects and supramolecular interactions of titanocene(III) chloride: implications for catalysis in single electron steps.

S. Grimme, K. Daasbjerg, Rebecca Sure, 2014, Journal of the American Chemical Society.

Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes.

S. Grimme, G. Schnakenburg, A. Lützen, 2014, The Journal of organic chemistry.

Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes.

Stefan Grimme, Rebecca Sure, S. Grimme, 2015, Journal of chemical theory and computation.

Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.

S. Grimme, Tobias A. Schaub, Milan Kivala, 2017, Chemistry.

Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3.

Stefan Grimme, Rebecca Sure, S. Grimme, 2014, The journal of physical chemistry. B.

Reaction of OH with Aliphatic and Aromatic Isocyanates.

P. Deglmann, O. Welz, M. Pfeifle, 2022, The journal of physical chemistry. A.

Towards a converged strategy for including microsolvation in reaction mechanism calculations

Rebecca Sure, Peter Deglmann, Moad el Mahdali, 2021, Journal of Computer-Aided Molecular Design.

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory

Ralf Tonner, Peter Schwerdtfeger, Rebecca Sure, 2015, J. Comput. Chem..

Corrected small basis set Hartree‐Fock method for large systems

Stefan Grimme, Rebecca Sure, S. Grimme, 2013, J. Comput. Chem..

Mechanistic Investigation into the Acetate-Initiated Catalytic Trimerization of Aliphatic Isocyanates: A Bicyclic Ride.

P. Deglmann, O. Trapp, M. Siebert, 2020, The Journal of organic chemistry.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.

S. Grimme, K. Müller‐Buschbaum, P. Matthes, 2018, Dalton transactions.

Substituent effects and supramolecular interactions of titanocene(III) chloride: implications for catalysis in single electron steps.

S. Grimme, K. Daasbjerg, R. Flowers, 2014, Journal of the American Chemical Society.

From small fullerenes to the graphene limit: A harmonic force‐field method for fullerenes and a comparison to density functional calculations for Goldberg–Coxeter fullerenes up to C980

Ralf Tonner, Peter Schwerdtfeger, Andreas Hermann, 2016, J. Comput. Chem..