Electronic structure of transition-metal (TM) complexes has been an area of active research for nearly a cen- tury1,2. More recent studies, motivated by the global demand for clean and sustainable energy, have spurred the field of energy material research, promoting the identification and ...
transition metal dinitride TiN2, the electronic structure and mechanical properties of the discovered TiN2 and other two family members (ZrN2 and HfN2) have been thus fully investigated by using first-principles calculations to explore the possibilities and provide guidance for future experimental ...
E.coli maltose binding protein (MBP) (calculated pI 5.47)), which can be obtained with various levels of deuterium labeling, has been used extensively as a model for biophysical studies35, while the hydration dependence of structure and dynamics of purple membranes of Halobacterium salinarum (PM...
Recent structure–function studies of methyltransferases have explored the interactions between their active sites and the AdoMet sulfonium cation. A survey of high-resolution crystal structures of methyltransferases in the Protein Databank (PDB) identified unconventional carbon–oxygen (CH···O) hydrogen...
molecules Article Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions Steve Scheiner Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322-0300, USA; steve.scheiner@usu.edu; Tel.: +435-797-7419 Received: 26 December 2018; Accepted:...
After each cycle of intervention, the students were asked for written feedback, based on a questionnaire consisting of several open and Likert-type items referring to the multimedia learning environment, material, and structure of the lesson plan. Motivation was evaluated by a Likert-questionnaire ...
crystals Review The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds Simon Steinberg 1 and Richard Dronskowski 1,2,* ID 1 Institute of Inorganic Chemistry, RWTH Aachen University, D-52056 Aachen, Germany; simon....
structure, sta- bility, electronic properties, chemical bonding, and spectroscopy of di-phosphorus–doped boron clusters P2Bn/P2Bn−/P2Bn+ (n = 3–7) with a focus on the formation of planar tetra- coordinate motifs requiring a minimum of five atoms (one central and four peripheral atoms)...
Multinuclear NMR (see Supplementary Materials Figures S1−S4 for spectra) and IR spectroscopies and solid- state structure determination by X-ray diffraction analysis helped establish the composition and structure of 1. A detailed account of the spectroscopic and structural characterizations of 1 ...
crystals Article Phase Behavior and DFT Calculations of Laterally Methyl Supramolecular Hydrogen-Bonding Complexes Hoda A. Ahmed 1,2,*, Mohamed Hagar 1,3,* and Omaima A. Alhaddad 4 1 Chemistry Department, College of Sciences, Yanbu, Taibah University, Yanbu 30799, Saudi Arabia 2 Faculty of ...