Rebecca Sure - Publications, H-index & Citations

Rebecca Sure

university of bonn

20H指数

42论文数

2.0K被引数

收录论文 17

发表时间

Towards a converged strategy for including microsolvation in reaction mechanism calculations

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2021-01-09

PREAI

Sure, Rebecca; el Mahdali, Moad; Plajer, Alex; Deglmann, Peter

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

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2020-06-08

PREAI

Siebert, Max; Sure, Rebecca; Deglmann, Peter; Closs, Anna C.; Lucas, Frederic; Trapp, Oliver

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

DALTON TRANSACTIONS

IF3.3

2018-01-01

PREAI

Sorg, Jens R.; Wehner, Tobias; Matthes, Philipp R.; Sure, Rebecca; Grimme, Stefan; Heine, Johanna; Mueller-Buschbaum, Klaus

Quantum Chemical Dissection of the Shortest P=OI Halogen Bond: The Decisive Role of Crystal Packing Effects

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2017-04-11

PREAI

Schaub, Tobias A.; Sure, Rebecca; Hampel, Frank; Grimme, Stefan; Kivala, Milan

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2016-04-29

PREAI

Henriques, Dina Schwarz G.; Zimmer, Katharina; Klare, Sven; Meyer, Andreas; Rojo-Wiechel, Elena; Bauer, Mirko; Sure, Rebecca; Grimme, Stefan; Schiemann, Olav; Flowers, Robert A., II; Gansaeuer, Andreas

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

CHEMICAL COMMUNICATIONS

IF4.2

2016-01-01

PREAI

Sure, Rebecca; Grimme, Stefan

Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes (vol 11, pg 3785, 2015)

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-11-02

OAAI

Sure, Rebecca; Grimme, Stefan

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2015-07-07

198

OAAI

Sure, Rebecca; Grimme, Stefan

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 从小富勒烯到石墨烯极限: 富勒烯的谐波力场方法以及对高达C980的goldberg-coxeter富勒烯的密度泛函计算的比较

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2015-03-26

PREAI

Wirz, Lukas N.; Tonner, Ralf; Hermann, Andreas; Sure, Rebecca; Schwerdtfeger, Peter

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

CHEMICAL COMMUNICATIONS

IF4.2

2015-01-01

134

PREAI

Antony, Jens; Sure, Rebecca; Grimme, Stefan

A Systematic Study of Rare Gas Atoms Encapsulated in Small Fullerenes using Dispersion Corrected Density Functional Theory

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2014-12-13

PREAI

Sure, Rebecca; Tonner, Ralf; Schwerdtfeger, Peter

Mechanistic Study of the Titanocene(III)-Catalyzed Radical Arylation of Epoxides

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2014-10-28

PREAI

Gansaeuer, Andreas; von Laufenberg, Daniel; Kube, Christian; Dahmen, Tobias; Michelmann, Antonius; Behlendorf, Maike; Sure, Rebecca; Seddiqzai, Meriam; Grimme, Stefan; Sadasivam, Dhandapani V.; Fianu, Godfred D.; Flowers, Robert A., II

Synthesis, Chiral Resolution, and Absolute Configuration of Dissymmetric 4,15-Difunctionalized [2.2]Paracyclophanes

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2014-07-07

PREAI

Meyer-Eppler, Georg; Sure, Rebecca; Schneider, Andreas; Schnakenburg, Gregor; Grimme, Stefan; Luetzen, Arne

Substituent Effects and Supramolecular Interactions of Titanocene(III) Chloride: Implications for Catalysis in Single Electron Steps

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2014-01-15

PREAI

Gansaeuer, Andreas; Kube, Christian; Daasbjerg, Kim; Sure, Rebecca; Grimme, Stefan; Fianu, Godfred D.; Sadasivam, Dhandapani V.; Flowers, Robert A., II

Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2013-10-07

PREAI

Barua, Shiblee R.; Allen, Wesley D.; Kraka, Elfi; Jerabek, Paul; Sure, Rebecca; Frenking, Gernot

Corrected small basis set Hartree-Fock method for large systems

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2013-05-14

421

PREAI