FG Theoretische Chemie - Quantenchemie

Publications 14 Items

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PreviewIssue DateTitleAuthor(s)Editor(s)
Gee_etal_Vibrational_2020.pdf.jpg6-May-2020Vibrational characterization of a diiron bridging hydride complex – a model for hydrogen catalysisGee, Leland B.; Pelmenschikov, Vladimir; Wang, Hongxin; Mishra, Nakul; Liu, Yu-Chiao; Yoda, Yoshitaka; Tamasaku, Kenji; Chiang, Ming-Hsi; Cramer, Stephen P.-
Paprocki_etal_Stable_2020.pdf.jpg24-Apr-2020Stable Actinide π Complexes of a Neutral 1,4-DiborabenzenePaprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger-
grotjahn_robin.pdf.jpg2021Development, implementation and validation of excited-state gradients for local hybrid functionalsGrotjahn, Robin-
Wittkamp_etal_Insights_2019.pdf.jpg24-Jun-2019Insights from 125Te and 57Fe nuclear resonance vibrational spectroscopy: a [4Fe–4Te] cluster from two points of viewWittkamp, Florian; Mishra, Nakul; Wang, Hongxin; Wille, Hans-Christian; Steinbrügge, René; Kaupp, Martin; Cramer, Stephen P.; Apfel, Ulf-Peter; Pelmenschikov, Vladimir-
ANGE_ANGE202004501.pdf.jpg25-May-2020Ein neutrales 1,4‐Diborabenzol als π‐Ligand in ActinoidkomplexenPaprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger-
balasubramani_etal_2020.pdf.jpg13-May-2020TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulationsBalasubramani, Sree Ganesh; Chen, Guo P.; Coriani, Sonia; Diedenhofen, Michael; Frank, Marius S.; Franzke, Yannick J.; Furche, Filipp; Grotjahn, Robin; Harding, Michael E.; Hättig, Christof; Hellweg, Arnim; Helmich-Paris, Benjamin; Holzer, Christof; Huniar, Uwe; Kaupp, Martin; Marefat Khah, Alireza; Karbalaei Khani, Sarah; Müller, Thomas; Mack, Fabian; Nguyen, Brian D.; Parker, Shane M.; Perlt, Eva; Rappoport, Dmitrij; Reiter, Kevin; Roy, Saswata; Rückert, Matthias; Schmitz, Gunnar; Sierka, Marek; Tapavicza, Enrico; Tew, David P.; van Wüllen, Christoph; Voora, Vamsee K.; Weigend, Florian; Wodyński, Artur; Yu, Jason M.-
klawohn_sascha.pdf.jpg2019Implementation of modern density functional methodsKlawohn, Sascha-
mondal_arobendo.pdf.jpg2019Computation of NMR shifts for paramagnetic solidsMondal, Arobendo-
inorganics-05-00060.pdf.jpg5-Sep-2017Structural Dynamics of Spin Crossover in Iron(II) Complexes with Extended-Tripod LigandsStock, Philipp; Wiedemann, Dennis; Petzold, Holm; Hörner, Gerald-
seshaditya_a.pdf.jpg2018Assessment and contributions to local hybrid functionalsSeshaditya, A.-
1-s2.0-S0162013415300325-main.pdf.jpg2015Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopyMaiuri, Margherita; Delfino, Ines; Cerullo, Giulio; Manzoni, Cristian; Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin; Gee, Leland B.; Dapper, Christie H.; Newton, William E.; Cramer, Stephen P.-
firouzbakht_marjan.pdf.jpg2018Gas-phase activation of CO2 and CH4 by selected transition-metal complexes: ligand effects and the role of the metalFirouzbakht, Marjan-
greif_anja_helene.pdf.jpg2017Relativistic effects on electronic structure and nuclear magnetic resonance shifts in heavy metal systemsGreif, Anja Helene-
c5sc01035g.pdf.jpg2015Mechanism of the cooperative Si-H bond activation at Ru-S bondsStahl, Timo; Hrobárik, Peter; Königs, C. David F.; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Kemper, Sebastian; Kaupp, Martin; Klare, Hendrik F. T.; Oestreich, Martin-
Collection's Items (Sorted by Submit Date in Descending order): 1 to 14 of 14