Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Sarah Karbalaei Khani"'
Autor:
Patrick Nuernberger, Sarah Karbalaei Khani, Elric Engelage, Bastian Geissler, Christof Hättig
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(12)
We investigate how the absorption and fluorescence of halogenated imidazolium compounds in acetonitrile solution is influenced by the presence of counterions and the ability to act as halogen-bond donors. Experimental measurements and quantum chemica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d368e97c86261349f7df588bba6141b
https://pubmed.ncbi.nlm.nih.gov/33876108
https://pubmed.ncbi.nlm.nih.gov/33876108
Publikováno v:
Journal of chemical theory and computation. 16(7)
We address in this work the question to which extend reaction field schemes for correlated wave function methods give accurate excitation energies and, at the same time, physically consistent potential energy surfaces. The performance of the perturba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f42a7f5fa4874b5144ca39e587528ed7
https://pubmed.ncbi.nlm.nih.gov/32470307
https://pubmed.ncbi.nlm.nih.gov/32470307
Autor:
Alireza Marefat Khah, Florian Weigend, Michael Diedenhofen, Filipp Furche, Yannick J. Franzke, Sonia Coriani, Christoph van Wüllen, Michael E. Harding, David P. Tew, Saswata Roy, Matthias Rückert, Dmitrij Rappoport, Sree Ganesh Balasubramani, Uwe Huniar, Christof Hättig, Enrico Tapavicza, Marek Sierka, Benjamin Helmich-Paris, Fabian Mack, Martin Kaupp, Shane M. Parker, Kevin Reiter, Marius S. Frank, Jason M. Yu, Arnim Hellweg, Christof Holzer, Thomas Müller, Artur Wodyński, Vamsee K. Voora, Sarah Karbalaei Khani, Brian Nguyen, Gunnar Schmitz, Robin Grotjahn, Eva Perlt, Guo P. Chen
Publikováno v:
Balasubramani, S G, Chen, G P, Coriani, S, Diedenhofen, M, Frank, M S, Franzke, Y J, Furche, F, Grotjahn, R, Harding, M E, Hättig, C, Hellweg, A, Helmich-Paris, B, Holzer, C, Huniar, U, Kaupp, M, Marefat Khah, A, Karbalaei Khani, S, Müller, T, Mack, F, Nguyen, B D, Parker, S M, Perlt, E, Rappoport, D, Reiter, K, Roy, S, Rückert, M, Schmitz, G, Sierka, M, Tapavicza, E, Tew, D P, van Wüllen, C, Voora, V K, Weigend, F, Wodyński, A & Yu, J M 2020, ' TURBOMOLE : Modular program suite for ab initio quantum-chemical and condensed-matter simulations ', The Journal of Chemical Physics, vol. 152, no. 18, 184107 . https://doi.org/10.1063/5.0004635
The journal of chemical physics 152(18), 184107-(2020). doi:10.1063/5.0004635
The journal of chemical physics, 152 (18), Article: 184107
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 18
The journal of chemical physics 152(18), 184107-(2020). doi:10.1063/5.0004635
The journal of chemical physics, 152 (18), Article: 184107
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 18
TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE softwa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea868e9c9a0cab9289b80e575b423570
https://orbit.dtu.dk/en/publications/5fac7945-6a48-480a-add3-872174730c26
https://orbit.dtu.dk/en/publications/5fac7945-6a48-480a-add3-872174730c26
Publikováno v:
Physical Chemistry Chemical Physics. 20:16354-16363
We present 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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49daf1db338e9ab95af869187c13c3bc
https://doi.org/10.1039/c8cp00643a
https://doi.org/10.1039/c8cp00643a
Autor:
Michael S. Webster-Gardiner, Benjamin A. Vaughan, J. Brannon Gary, T. Brent Gunnoe, Bradley A. McKeown, James D. Kammert, Robert J. Davis, Thomas R. Cundari, Sarah Karbalaei Khani
Publikováno v:
Journal of the American Chemical Society. 139:1485-1498
The direct and single-step conversion of benzene, ethylene, and a Cu(II) oxidant to styrene using the Rh(I) catalyst (FlDAB)Rh(TFA)(η2-C2H4) [FlDAB = N,N′-bis(pentafluorophenyl)-2,3-dimethyl-1,4-diaza-1,3-butadiene; TFA = trifluoroacetate] has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4652ea6a2fdb666c8ec86a12c10a912
https://doi.org/10.1021/jacs.6b10658
https://doi.org/10.1021/jacs.6b10658
Publikováno v:
Computational and Theoretical Chemistry. 1056:61-73
A computational study using both density functional and correlated wavefunction methods on the reaction between ethylene and model zinc carbenoid, nitrenoid and oxenoid complexes (L–Zn–E–X, E = CH 2 , NH or O, L = X = I or Cl) is reported. An i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4c89bb2964616f26b3e1b71fc50d91d
https://doi.org/10.1016/j.comptc.2015.01.005
https://doi.org/10.1016/j.comptc.2015.01.005
Autor:
Shawn G. Ridlen, Chandrakanta Dash, Animesh Das, Naleen B. Jayaratna, Sarah Karbalaei Khani, Xiaodi Kou, Naveen V. Kulkarni, Thomas R. Cundari, Muhammed Yousufuddin, H. V. Rasika Dias
Publikováno v:
Inorganic chemistry. 54(23)
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. Ethyl diazoacetate serves as the :CHCO2Et carbene precursor. The counteranion,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fa4a031e35f508bac253afaf75e21ec
https://pubmed.ncbi.nlm.nih.gov/26587680
https://pubmed.ncbi.nlm.nih.gov/26587680
Publikováno v:
Microporous and Mesoporous Materials
Microporous and Mesoporous Materials, Elsevier, 2014, 199, pp.93-98. ⟨10.1016/j.micromeso.2014.08.010⟩
Microporous and Mesoporous Materials, Elsevier, 2014, 199, pp.93-98. ⟨10.1016/j.micromeso.2014.08.010⟩
A zinc-based metal-organic framework {(HDMA)2(Zn3(BDC)4)� DMFH2O} (1) (BDC 2� is 1,4-benzenedicar- boxylate, DMF is N,N-dimethylformamide and HDMA + is dimethylammonium), with C2/c space group, a = 33.299 (3), b = 9.790 (4), c = 18.185 (5) A, a =
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6547ab1073a9606cf7de4f0c0e4841a
https://hal.archives-ouvertes.fr/hal-01079228
https://hal.archives-ouvertes.fr/hal-01079228
Publikováno v:
Ultrasonics sonochemistry. 23
Nanorods of a three-dimensional Zn(II) metal-organic framework, [Zn₂(btec)(DMF)₂]n (1) (btec=1,2,4,5-benzenetetracarboxylate, DMF=N,N-dimethylformamide), have been synthesized by a sonochemical process and characterized by field emission scanning
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbe91b947aa36e161c2a3b0d0a7ecff1
https://pubmed.ncbi.nlm.nih.gov/25277756
https://pubmed.ncbi.nlm.nih.gov/25277756