Results 141 to 150 of about 205,731 (294)

Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2023
Chibisov AN, Chibisova MA, Prokhorenko AV, Obrazcov KV, Fedorov AS, Yu YX.   +5 more
europepmc   +1 more source

Flexible Chemiresistive Chitosan‐Glycerol Sensors on Laser‐Induced Graphene Electrodes for Room‐Temperature Ammonia Detection

Advanced Materials Technologies, EarlyView.
Flexible Chitosan‐glycerol sensor integrated with porous laser‐induced graphene (LIG) electrodes enable room‐temperature chemiresistive detection of ammonia (NH3) and proof‐of‐concept detection of fish spoilage. ABSTRACT We report a metal‐free sensor platform combining laser induced graphene (LIG) electrodes with drop‐deposited, glycerol‐plasticized ...
Mintesinot Tamiru Mengistu, Richard Murray, Cara‐Lena Nies, Cathal Larrigy, Martina Piletti, Jahidul Islam, Daniela Iacopino, Eileen Hurley, Michael Nolan, Aidan J. Quinn   +9 more
wiley   +1 more source

Alloying Effect on Transformation Strain and Martensitic Transformation Temperature of Ti-Based Alloys from Ab Initio Calculations. [PDF]

Materials (Basel), 2023
Fang H, Xu X, Zhang H, Sun Q, Sun J.
europepmc   +1 more source

Toward the Ab-initio Description of Medium Mass Nuclei

, 2012
As ab-initio calculations of atomic nuclei enter the A=40-100 mass range, a great challenge is how to approach the vast majority of open-shell (degenerate) isotopes.
Barbieri, C., Cipollone, A., Duguet, T., Navratil, P., Soma, V.   +4 more
core  

Hyperneutron Stars from an Ab Initio Calculation

The Astrophysical Journal
Abstract The equation of state (EOS) of neutron matter plays a decisive role in understanding the neutron star properties and the gravitational waves from neutron star mergers. At sufficient densities, the appearance of hyperons generally softens the EOS, leading to a reduction in the maximum mass of neutron stars well below the observed
Hui Tong, Serdar Elhatisari, Ulf-G. Meißner​   +2 more
openaire   +3 more sources

Amido‐Amine Co(II) Precursor‐Based Atomic/Molecular Layer Deposition Processes for Cobalt‐Organic Thin Films and Their Thermal Conversion to CoO Thin Films

Advanced Materials Technologies, EarlyView.
Three new atomic/molecular layer deposition processes are developed for Co‐organic thin films using a promising all‐nitrogen‐coordinated cobalt precursor. The study examines film growth, reaction mechanisms, chemical stability, and decomposition pathways of the resulting films through extensive characterization techniques and DFT calculations ...
Topias Jussila, Jorit Obenlüneschloß, Ji Liu, Olga Partanen, Sami Vasala, Detlef Rogalla, Pieter Glatzel, Michael Nolan, Anjana Devi, Maarit Karppinen   +9 more
wiley   +1 more source

Comparison of the Performances of the Gaussian and Cadpac ab initio Program Packages on Different Computers

CHIMIA, 1991
Ten different benchmark tests have been performed for different versions of the Gaussian as well as for the Cadpac ab initio program package on nine different computers ranging from vector supercomputers to workstations. The test jobs form a set
Thomas Bally, Pierre-Alain Carrupt, Jacques Weber   +2 more
doaj   +2 more sources

Ab Initio Calculations on the Ground and Excited Electronic States of Thorium-Ammonia, Thorium-Aza-Crown, and Thorium-Crown Ether Complexes. [PDF]

Molecules, 2023
Lu Z, Jackson BA, Miliordos E.
europepmc   +1 more source

Ab-initio-Berechnung von Molekülen. II / Ab-initio-Calculation of Molecules. II.

Zeitschrift für Naturforschung A, 1972
Abstract By means of the FSGO-method calculations of the molecules CH3NH2 and CH3OH have been performed. A recent method, proposed by Lim and Whitehead in 1967, which is very similar to the FSGO-method, has been applied to CO respectively CH3NH2 .
openaire   +1 more source

High‐Power Rapid Laser‐Induced Synthesis of Multi‐functional Cobalt Metal‐Organic Framework With an Unprecedented Synthesis Efficiency

Advanced Materials Technologies, EarlyView.
Laser‐assisted synthesis enables rapid (within 1 h) and high‐yield (≥90%) production of Co‐MOFs with mesoporous structures, tunable magnetic and optical properties, and efficient adsorption of N2, CH4, and CO2 for low‐energy gas separation. DFT calculations elucidate the electronic structure and adsorption behavior.
Saliha Mutlu, Bülend Ortaç, Ali Karatutlu, Taylan Gorkan, Engin Durgun, Dilek Soyler, Saniye Soylemez, Jelena Lillepäg, Volkan Filiz, Nergis Arsu, Sevil Savaskan Yilmaz   +10 more
wiley   +1 more source