„density functional calculations“

Suchergebnisse

1.000+ Treffer

• Unusual Silicon Coordination Polyhedra: Non‐VSEPR Structures of Zwitterionic λ 5 ‐ Si Silicon (IV) Complexes with an SiS 2 N 2 C or SiS 2 O 2 C Skeleton †
  Troegel, Dennis ; Burschka, Christian ; Riedel, Sebastian ; Kaupp, Martin ; Tacke, Reinhold
• Where does Hydrogen Adsorb on Ru Nanoparticles? A Powerful Joint 2 H MAS‐NMR/DFT Approach
  Truflandier, Lionel A. ; Del Rosal, Iker ; Chaudret, Bruno ; Poteau, Romuald ; Gerber, Iann C.
• Room‐Temperature Hydrohydrazination of Terminal Alkynes Catalyzed by Saturated Abnormal N‐Heterocyclic Carbene–Gold (I) Complexes
  Manzano, Rubén ; Wurm, Thomas ; Rominger, Frank ; Hashmi, A. Stephen K.
• Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement
  von Krbek, Larissa K. S. ; Achazi, Andreas J. ; Solleder, Marthe ; Weber, Marcus ; Paulus, Beate ; Schalley, Christoph A.
• Synthesis, Structure and Electronic Properties of Three Tin Oxide Halides
  Löber, Manuel ; Geißenhöner, Chris Steve ; Ströbele, Markus ; Romao, Carl P. ; Meyer, Hans‐Jürgen
• Quantum chemical modeling of uranyl adsorption on mineral surfaces
  Kremleva, Alena ; Krüger, Sven ; Rösch, Notker
• Experimental Charge Density Study of Hypersilyl Sulfur Diimide
  Stark, Paula A. M. ; Kumar, Lavanya ; Rüttger, Franziska ; Rachuy, Katharina ; Herbst-Irmer, Regine ; Stalke, Dietmar
• (Ge 8 {N (SiMe 3) 2 } 6): A Ligand‐Stabilized Ge Cluster Compound with Formally Zero‐Valent Ge Atoms †
  Schnepf, Andreas ; Köppe, Ralf
• 1,1'‐Bis (oxazolin‐2‐yl) ferrocenes: An Investigation of Their Complexation Behavior toward (Pd (η 3 ‐allyl) Cl) 2
  Hartinger, Christian G. ; Nazarov, Alexey A. ; Arion, Vladimir ; Giester, Gerald ; Kuznetsov, Maxim L. ; Galanski, Markus ; Keppler, Bernhard K.
• Can Four‐Membered Heterophosphete Structures Exist? The Contribution of Phosphorus d Orbitals to Antiaromaticity
  Mucsi, Zoltán ; Kötvélyesi, Tamás ; Viskolcz, Béla ; Csizmadia, I. G. ; Novák, Tibor ; Keglevich, György
• Is the (9) Annulene Cation a Möbius Annulene? †
  Bucher, Götz ; Grimme, Stefan ; Huenerbein, Robert ; Auer, Alexander A. ; Mucke, Eva ; Köhler, Felix ; Siegwarth, Jan ; Herges, Rainer
• Surface Electronic Structure of (XMIm) Cl Probed by Surface‐Sensitive Spectroscopy
  Ulbrich, Angela ; Reinmöller, Markus ; Beenken, Wichard J. D. ; Krischok, Stefan
• Back Cover: Magnetism in Lithium–Oxygen Discharge Product (ChemSusChem 7/2013)
  Lu, Jun ; Jung, Hun‐Ji ; Lau, Kah Chun ; Zhang, Zhengcheng ; Schlueter, John A. ; Du, Peng ; Assary, Rajeev S. ; Greeley, Jeffrey ; Ferguson, Glen A. ; Wang, Hsien‐Hau ; Hassoun, Jusef ; Iddir, Hakim ; Zhou, Jigang ; Zuin, Lucia ; Hu, Yongfeng ; Sun, Yang‐Kook ; Scrosati, Bruno ; Curtiss, Larry A. ; Amine, Kahlil
• Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite †
  Rasmussen, Dominik B. ; Christensen, Jakob M. ; Temel, Burcin ; Studt, Felix ; Moses, Poul Georg ; Rossmeisl, Jan ; Riisager, Anders ; Jensen, Anker D.
• Explaining the Advantageous Impact of Tertiary versus Secondary Nitrogen Center on the Activity of PNP‐Pincer Co(I)‐Complexes for Catalytic Hydrogenation of CO 2
  Bothra, Neha ; Das, Shubhajit ; Pati, Swapan K.
• Water‐Assisted Alkaline Hydrolysis of Monobactams: A Theoretical Study
  Díaz, Natalia ; Suárez, Dimas ; Sordo, Tomás L. ; Tuñón, Iñaki ; Silla, Estanislao
• Subtle Impact of Atomic Ratio, Charge and Lewis Basicity on Structure Selection and Stability: The Zintl Anion ((LaIn 2 Bi 11)(μ ‐ Bi) 2 (La@In 2 Bi 11)) 6−
  Weinert, Bastian ; Weigend, Florian ; Dehnen, Stefanie
• Identification of tert ‐Butyl Cations in Zeolite H‐ZSM‐5: Evidence from NMR Spectroscopy and DFT Calculations †
  Dai, Weili ; Wang, Chuanming ; Yi, Xianfeng ; Zheng, Anmin ; Li, Landong ; Wu, Guangjun ; Guan, Naijia ; Xie, Zaiku ; Dyballa, Michael ; Hunger, Michael
• Mixing Chromophores: Donor–Acceptor Dyes with Low‐Lying LUMOs and Narrow Band Gaps by Connecting 4‐Alkoxythiazoles and Azaacenes
  Gampe, Dominique Mario ; Hänsch, Veit Georg ; Schramm, Stefan ; Menzel, Roberto ; Weiß, Dieter ; Beckert, Rainer
• A Pair of Cobalt(III/IV) Terminal Imido Complexes
  Mao, Weiqing ; Fehn, Dominik ; Heinemann, Frank W. ; Scheurer, Andreas ; Munz, Dominik ; Meyer, Karsten