| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 2020 | 764 | 2020 |
| Ultrasound-assisted synthesis of nano-structured 3D zinc (II) metal–organic polymer: Precursor for the fabrication of ZnO nano-structure FZ Karizi, V Safarifard, SK Khani, A Morsali Ultrasonics sonochemistry 23, 238-245, 2015 | 52 | 2015 |
| Mechanistic studies of single-step styrene production using a rhodium (I) catalyst BA Vaughan, SK Khani, JB Gary, JD Kammert, MS Webster-Gardiner, ... Journal of the American Chemical Society 139 (4), 1485-1498, 2017 | 41 | 2017 |
| COSMO-RI-ADC (2) excitation energies and excited state gradients SK Khani, AM Khah, C Hättig Physical Chemistry Chemical Physics 20 (24), 16354-16363, 2018 | 36 | 2018 |
| Zinc (II)-Mediated carbene insertion into C–H bonds in alkanes NV Kulkarni, C Dash, NB Jayaratna, SG Ridlen, S Karbalaei Khani, A Das, ... Inorganic Chemistry 54 (23), 11043-11045, 2015 | 31 | 2015 |
| UV absorption and magnetic circular dichroism spectra of purine, adenine, and guanine: A coupled cluster study in vacuo and in aqueous solution SK Khani, R Faber, F Santoro, C Hättig, S Coriani Journal of Chemical Theory and Computation 15 (2), 1242-1254, 2018 | 29 | 2018 |
| Achieve to easier opening of channels in anionic nanoporous metal–organic framework by cation exchange process ZJ Li, SK Khani, K Akhbari, A Morsali, P Retailleau Microporous and mesoporous materials 199, 93-98, 2014 | 22 | 2014 |
| Analytic excited state gradients for the QM/MM polarizable embedded second-order algebraic diagrammatic construction for the polarization propagator PE-ADC (2) A Marefat Khah, S Karbalaei Khani, C Hättig Journal of chemical theory and computation 14 (9), 4640-4650, 2018 | 17 | 2018 |
| C. vanWüllen, VK Voora, F. Weigend, A. Wodyński, JM Yu SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... J. Chem. Phys 152, 184107, 2020 | 10 | 2020 |
| Comparison of reaction field schemes for coupling continuum solvation models with wave function methods for excitation energies S Karbalaei Khani, A Marefat Khah, C Hättig Journal of Chemical Theory and Computation 16 (7), 4554-4564, 2020 | 8 | 2020 |
| A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids SK Khani, TR Cundari Computational and Theoretical Chemistry 1056, 61-73, 2015 | 6 | 2015 |
| Tracing absorption and emission characteristics of halogen-bonded ion pairs involving halogenated imidazolium species SK Khani, B Geissler, E Engelage, P Nuernberger, C Hättig Physical Chemistry Chemical Physics 23 (12), 7480-7494, 2021 | 2 | 2021 |
| Analyzing solvent effects on halogen-bonded ion pairs with wavefunction methods combined with COSMO S Karbalaei Khani Dissertation, Bochum, Ruhr-Universität Bochum, 2019, 2022 | | 2022 |
| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations AMK Kaupp, SK Khani, T Müller, F Mack, BD Nguyen, SM Parker, E Perlt, ... | | 2020 |
| Opportunities for new and efficient catalytic processes for the utilization of natural gas T Gunnoe, M Webster-Gardiner, B Vaughan, S Khani, J Gary, J Chen, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Mechanistic studies of oxidative arene vinylation catalyzed by late transition metals B Vaughan, S Khani, J Gary, J Kammert, J Chen, M Webster-Gardiner, ... 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced …, 2017 | | 2017 |
| Development of a rhodium (I) catalyst for single-step styrene production B Vaughan, M Webster-Gardiner, SK Khani, T Cundari, T Gunnoe Abstracts of Papers of the American Chemical Society 251, 2016 | | 2016 |
| Rhodium catalyst for single-step styrene production SK Khani, B Vaughan, M Webster-Gardiner, TB Gunnoe, T Cundari Abstracts of Papers of the American Chemical Society 250, 2015 | | 2015 |
| Supporting Information: COSMO-RI-ADC (2) Excitation Energies And Excited State Gradients SK Khani, AM Khah, C Hättiga | | |
| Synthtesis of a new porous anionic Metal-Organic framework constructed of Terephthalic acid A Morsali, SK Khani | | |
