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Sarah Karbalaei Khani
Researcher at Ruhr University Bochum
Publications - 11
Citations - 693
Sarah Karbalaei Khani is an academic researcher from Ruhr University Bochum. The author has contributed to research in topics: Wave function & Solvent effects. The author has an hindex of 8, co-authored 11 publications receiving 341 citations. Previous affiliations of Sarah Karbalaei Khani include Tarbiat Modares University & University of North Texas.
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani,Guo P. Chen,Sonia Coriani,Michael Diedenhofen,Marius S. Frank,Yannick J. Franzke,Filipp Furche,Robin Grotjahn,Michael E. Harding,Christof Hättig,Arnim Hellweg,Benjamin Helmich-Paris,Christof Holzer,Uwe Huniar,Martin Kaupp,Alireza Marefat Khah,Sarah Karbalaei Khani,Thomas Müller,Fabian Mack,Brian Nguyen,Shane M. Parker,Eva Perlt,Dmitrij Rappoport,Kevin Reiter,Saswata Roy,Matthias Rückert,Gunnar Schmitz,Marek Sierka,Enrico Tapavicza,David P. Tew,Christoph van Wüllen,Vamsee K. Voora,Florian Weigend,Artur Wodyński,Jason M. Yu +34 more
TL;DR: This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems.
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Ultrasound-assisted synthesis of nano-structured 3D zinc(II) metal–organic polymer: Precursor for the fabrication of ZnO nano-structure
TL;DR: The size and morphology of the ZnO nano-structures are dependent upon the particles size of compound 1.
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Mechanistic Studies of Single-Step Styrene Production Using a Rhodium(I) Catalyst
Benjamin A. Vaughan,Sarah Karbalaei Khani,J. Brannon Gary,James D. Kammert,Michael S. Webster-Gardiner,Bradley A. McKeown,Robert J. Davis,Thomas R. Cundari,T. Brent Gunnoe +8 more
TL;DR: Competing pathways, which involve all monomeric Rh intermediates and a binuclear Rh intermediate in the other case, are proposed.
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COSMO-RI-ADC(2) excitation energies and excited state gradients.
TL;DR: An implementation of analytic gradients for electronically excited states for the algebraic-diagrammatic construction through second order, ADC(2), in combination with the conductor-like screening model (COSMO) as an implicit solvent model is presented.
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Zinc(II)-Mediated Carbene Insertion into C–H Bonds in Alkanes
Naveen V. Kulkarni,Chandrakanta Dash,Naleen B. Jayaratna,Shawn G. Ridlen,Sarah Karbalaei Khani,Animesh Das,Xiaodi Kou,Muhammed Yousufuddin,Thomas R. Cundari,H. V. Rasika Dias +9 more
TL;DR: The cationic zinc adduct {[HB(3,5-(CF3)2Pz)3]Zn(NCMe)2}ClO4 catalyzes the functionalization of tertiary, secondary, and primary C-H bonds of alkanes via carbene insertion.