Results 81 to 90 of about 40,146 (286)

On a mathematical model of dissociative adsorption and associative desorption

Lietuvos Matematikos Rinkinys, 2012
A mathematical model of dissociative adsorption and associative desorption for diatomic molecules is considered. The model is described by a system of parabolic and ordinary differential equations.
Algirdas Ambrazevičius, Alicija Eismontaitė   +1 more
doaj   +1 more source

Enhanced effect of temporal variation of the fine structure constant in diatomic molecules

, 2006
We show that the relative effect of variation of the fine structure constant in microwave transitions between very close and narrow rotational-hyperfine levels may be enhanced 2-3 orders of magnitude in diatomic molecules like LaS, LaO, LuS, YbF, etc ...
A. Bohr, A. M. Dykhne, B. D. Serot, E. Peik, S. G. Karshenboim, V. V. Flambaum   +5 more
core   +1 more source

Metal‐Free Scission of the NO+ Triple Bond

Angewandte Chemie International Edition, EarlyView.
Breaking bonds: The reaction between NO[Al(ORF)4] (RF = C(CF3)3) and the diphosphane PNPtBu (2,6‐bis(di‐tert‐butylphosphino‐methyl)pyridine) leads to the direct and complete cleavage of the NO+ triple bond, one of the strongest chemical bonds known. The mechanism of this reaction was studied using quantum chemical calculations and NMR spectroscopic ...
Julie Willrett, Harald Scherer, Burkhard Butschke, Ingo Krossing   +3 more
wiley   +1 more source

Extension of the correlation functions of molecular dynamics simulations using the reference interaction site model theory for diatomic molecules

AIP Advances
The correlation functions obtained by molecular dynamics (MD) simulations for diatomic molecules were extended using the reference interaction site model (RISM) theory. The Lennard-Jones (LJ) and Coulomb potentials were employed as interaction potentials.
Tatsuhiko Miyata, Sakura Kirihata, Shunsuke Nishida, Ryuto Omuro, Kouma Nakashima   +4 more
doaj   +1 more source

Unified Analytical Treatment of Molecular Energy Spectra and Thermodynamic Properties with the q-Deformed Tietz Model

Chemistry
A precise characterization of molecular vibrations and thermodynamic properties is essential for applications in spectroscopy, computational modeling, and chemical process design. In this study, the q-deformed Tietz (qDT) oscillator is applied to examine
Edwin S. Eyube, Ibrahim Yusuf, John B. Ayuba, Ishaya I. Fwangle, Bayo Nyangskebrifun, Fatima M. Sahabo, Abdullahi A. Hamza   +6 more
doaj   +1 more source

Fermionic neural-network states for ab-initio electronic structure

Nature Communications, 2020
Despite the importance of neural-network quantum states, representing fermionic matter is yet to be fully achieved. Here the authors map fermionic degrees of freedom to spin ones and use neural-networks to perform electronic structure calculations on ...
Kenny Choo, Antonio Mezzacapo, Giuseppe Carleo   +2 more
doaj   +1 more source

Technobiological Pathways for High‐CO₂ Capture Using Micro‐/Macroalgae: Genetic Engineering, Process Automation, and Value‐Added Bioproducts

Asia-Pacific Journal of Chemical Engineering, EarlyView.
ABSTRACT Greenhouse gas (GHG) emissions have emerged as one of the most critical drivers of climate change; this is primarily due to high concentrations and long atmospheric life of carbon dioxide (CO2). For a significant amount of time, various biological processes such as microalgal cultivation, cyanobacterial systems, photosynthetic microorganisms ...
Sadhana Semwal, Harish Chandra Joshi
wiley   +1 more source

Diatomic: An Open-Source Excel Application to Calculate Thermodynamic Properties for Diatomic Molecules

Computation
In this paper, I present Diatomic, an open-source Excel application that calculates molar thermodynamic properties for diatomic ideal gases. This application is very easy to use and requires only a limited number of molecular constants, which are freely ...
André Melo
doaj   +1 more source

Reduced Radial Curves of Diatomic Molecules. [PDF]

J Chem Theory Comput, 2023
Špirko V.
europepmc   +1 more source

Dissociation energy and long-range potential of diatomic molecules from vibrational spacings - The halogens [PDF]

Dissociation energy and long-range potential of diatomic molecules from vibrational spacings ...
Bernstein, R. B., Le Roy, R. J.
core   +1 more source