Results 241 to 250 of about 15,805 (306)

Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response. [PDF]

J Chem Theory Comput
von Buchwald TJ, Kjellgren ER, Kongsted J, Sauer SPA, Coriani S, Ziems KM.   +5 more
europepmc   +1 more source

An in-silico study to design C₆₀ fullerene-based nanosensors for the adsorption, detection, and removal of the narcotic drug γ-hydroxybutyric acid. [PDF]

Sci Rep
Almotawa RM.
europepmc   +1 more source

Insights into the High-Pressure Behavior of AWO₄‑Type Orthotungstates. [PDF]

J Phys Chem C Nanomater Interfaces
Muñoz A, Radescu S, Mujica A, Errandonea D.   +3 more
europepmc   +1 more source

Combination of Ambient and High-Temperature Beryllium Nitride Motifs in W₂Be₄N₅ and W₄Be₈N₉. [PDF]

Angew Chem Int Ed Engl
Krach G, Werhahn D, Witthaut K, Johrendt D, Schnick W.   +4 more
europepmc   +1 more source

N‑Heterocyclic Carbene Stabilized Aluminum Alkyls and Their Reactivity toward NHC-Alanes. [PDF]

Organometallics
Burnett S, Kennedy AR, Weetman CE.
europepmc   +1 more source

Effect of Recast Cobalt Chrome Base Metal Alloy on Flexural Bond Strength of Metal Ceramic Restoration.

J Pharm Bioallied Sci
Philip GB, Patel KA, Bipinchandra LN, Patel R, Jacob SS, Dhanya VH.   +5 more
europepmc   +1 more source

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

The Journal of Physical Chemistry A, 2014
The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi contractions, has been employed, combined with HF, CAS-SCF, CISD, and MRCI calculations with several different active spaces.
Muammar El Khatib, Gian Luigi Bendazzoli, Stefano Evangelisti, Wissam Helal, Thierry Leininger, Lorenzo Tenti, Celestino Angeli   +6 more
openalex   +3 more sources

Beryllium-beryllium bonding. 1. Energetics of protonation and hydrogenation of beryllium dimer and its ions

The Journal of Physical Chemistry, 1992
This paper presents the results of molecular orbital studies of the stability of beryllium molecules, and of various hydrides of beryllium, and their ions. Many of the hydrides are linear systems, and they are more stable than the beryllium molecule itself.
Pablo J. Bruna, Gino A. Di Labio, James S. Wright   +2 more
openalex   +2 more sources

ChemInform Abstract: THERMOCHEMISTRY OF BERYLLIUM‐β‐DIKETONATES AND BERYLLIUM‐OXYGEN BOND ENERGIES

Chemischer Informationsdienst, 1977
AbstractDie Bildungsenthalpien der kristallinen 1:2‐Komplexe des Be mit 2,2,6,6‐Tetramethylhep‐ tandion‐(3,5), 1,1,l‐Trifluorpentandion‐(2,4) und Tropolon wurden durch Lösungskalorimetrie bestimmt.
R. J. Irving, M. A. V. RIBLISO DA SILVA
openalex   +2 more sources

Beryllium-beryllium bonding. 2. Stability of polyatomic dications Be2Hn2+, for n = 1-4

The Journal of Physical Chemistry, 1992
This ab initio study on the equilibrium geometries and stabilities of the title dications indicates that on the ground surface at least two (Be 2 H 2+ ) or three (Be 2 H 2 2+ , Be 2 H 3 2+ ) conformations are metastable (quasi-bound). Metastability is essentially governed by the stability of the BeBe bond since attractions of H or H 2 are ...
Pablo J. Bruna, Gino A. Di Labio, James S. Wright   +2 more
openalex   +2 more sources