Resultados de búsqueda - Density functionals

Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors. por Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, Irle, Stephen

Ver este registro en EBSCOhost

A Mechanistic Study of the Lewis Base-Directed Cycloaddition of 2-Pyrones and Alkynylboranes. por Crépin, Damien F. P., Harrity, Joseph P. A., Julong Jiang, Meijer, Anthony J. H., Nassoy, Anne-Chloé M. A., Raubo, Piotr

Ver este registro en EBSCOhost

Direct Visualization of Surface-Assisted Two-Dimensional Diyne Polycyclotrimerization. por Haitao Zhou, Jianzhao Liu, Shixuan Du, Lizhi Zhang, Geng Li, Yi Zhang, Ben Zhong Tang, Hong-Jun Gao

Ver este registro en EBSCOhost

Non-innocent Additives in a Palladium(II)-Catalyzed C-H Bond Activation Reaction: Insights into Multimetallic Active Catalysts. por Anand, Megha, Sunoj, Raghavan B., Schaefer, Henry F.

Ver este registro en EBSCOhost

sp³-sp² vs sp³-sp³ C-C Site Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study. por Ding, Lina, Naoki Ishida, Masahiro Murakami, Keiji Morokuma

Ver este registro en EBSCOhost

Atomic Structure of an Ultrathin Fe-Silicate Film Grown on a Metal: A Monolayer of Clay? por Włodarczyk, Radosław, Sauer, Joachim, Xin Yu, Anibal Boscoboinik, Jorge, Bing Yang, Shaikhutdinov, Shamil, Freund, Hans-Joachim

Ver este registro en EBSCOhost

CO Oxidation on TiO (110) Supported Subnanometer Gold Clusters: Size and Shape Effects. por Lei Li, Yi Gao, Hui Li, Yu Zhao, Yong Pei, Zhongfang Chen, Xiao Cheng Zeng

Ver este registro en EBSCOhost

Independent Ordering of Two Interpenetrating Magnetic Sublattices in the Double Perovskite SrCoOsO. por Morrow, Ryan, Mishra, Rohan, Restrepo, Oscar D., Ball, Molly R., Windl, Wolfgang, Wurmehl, Sabine, Stockert, Ulrike, Büchner, Bernd, Woodward, Patrick M.

Ver este registro en EBSCOhost

Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy. por Drisdell, Walter S., Poloni, Roberta, McDonald, Thomas M., Long, Jeffrey R., Smit, Berend, Neaton, Jeffrey B., Prendergast, David, Kortright, Jeffrey B.

Ver este registro en EBSCOhost

Magic Number Pt and Misshapen Pt Clusters: Which One is the Better Catalyst? por Imaoka, Takane, Kitazawa, Hirokazu, Wang-Jae Chun, Omura, Saori, Albrecht, Ken, Yamamoto, Kimihisa

Ver este registro en EBSCOhost

Redox-Dependent Structural Transformations of the [4Fe-3S] Proximal Cluster in O-Tolerant Membrane-Bound [NiFe]-Hydrogenase: A DFT Study. por Pelmenschikov, Vladimir, Kaupp, Martin

Ver este registro en EBSCOhost

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO from ab Initio Molecular Dynamic... por Yang-Gang Wang, Yeohoon Yoon, Glezakou, Vassiliki-Alexandra, Jun Li, Rousseau, Roger

Ver este registro en EBSCOhost

Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr, Gd, Tb, and Lu. por MacDonald, Matthew R., Bates, Jefferson E., Ziller, Joseph W., Furche, Filipp, Evans, William J.

Ver este registro en EBSCOhost

Gas Phase Acidity Measurement of Local Acidic Groups in Multifunctional Species: Controlling the Binding Sites in Hydroxycinnamic Acids. por Guerrero, Andres, Baer, Tomas, Chana, Antonio, González, Javier, Dávalos, Juan Z.

Ver este registro en EBSCOhost

Theoretical Study of Reactivity of Ge(II)-hydride Compound: Comparison with Rh(I)-Hydride Complex and Prediction of Full Catalytic Cycle by Ge(II)-hydride. por Nozomi Takagi, Shigeyoshi Sakaki

Ver este registro en EBSCOhost

On-Surface Formation of One-Dimensional Polyphenylene through Bergman Cyclization. por Qiang Sun, Chi Zhang, Zhiwen Li, Huihui Kong, Qinggang Tan, Aiguo Hu, Wei Xu

Ver este registro en EBSCOhost

A Singlet Biradicaloid Zinc Compound and Its Nonradical Counterpart. por Pratap Singh, Amit, Samuel, Prinson P., Roesky, Herbert W., Schwarzer, Martin C., Frenking, Gernot, Sidhu, Navdeep S., Dittrich, Birger

Ver este registro en EBSCOhost

Low-Potential Sodium Insertion in a NASICON-Type Structure through the Ti(III)/Ti(II) Redox Couple. por Senguttuvan, P., Rousse, G., Arroyo y de Dompablo, M. E., Vezin, Hervé, Tarascon, J.-M., Palacín, M. R.

Ver este registro en EBSCOhost

Counterintuitive Mechanisms of the Addition of Hydrogen and Simple Olefins to Heavy Group 13 Alkene Analogues. por Caputo, Christine A., Koivistoinen, Juha, Moilanen, Jani, Boynton, Jessica N., Tuononen, Heikki M., Power, Philip P.

Ver este registro en EBSCOhost

Understanding the High Photocatalytic Activity of (B, Ag)-Codoped TiO under Solar-Light Irradiation with XPS, Solid-State NMR, and DFT Calculations. por Ningdong Feng, Qiang Wang, Anmin Zheng, Zhengfeng Zhang, Jie Fan, Shang-Bin Liu, Amoureux, Jean-Paul, Feng Deng

Ver este registro en EBSCOhost