Results 71 to 80 of about 38,282 (168)

Theoretical study of CaO, CaS and CaSe via first-principles calculations

Results in Physics, 2018
ab initio Calculations were performed to study the properties of CaO, CaS and CaSe alkaline earth chalcogenides in the B1 (NaCl) and B2 (CsCl) phases.
Manal M. Abdus Salam
doaj   +1 more source

High-throughput computation of electric polarization in solids via Berry flux diagonalization

npj Computational Materials
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization ...
Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton   +2 more
doaj   +1 more source

Ab initio calculations on structure and stability of BN/CC isosterism in azulene. [PDF]

Sci Rep, 2023
Abdel-Rahman MA, Soliman KA, Abdel-Azeim S, El-Nahas AM, Taketsugu T, Nakajima T, El-Meligy AB.   +6 more
europepmc   +1 more source

Ab initio Calculations for Astrochemistry

8 pages, 1 figure -- Chapter II of the National Congress of (proto-)Planetary Astrochemistry (CNAP II) Proceedings - Accepted for publication on MemSAIt, in ...
Tonolo, F., Alessandrini, S.
openaire   +2 more sources

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

npj Computational Materials
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures.
Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski   +5 more
doaj   +1 more source

Theoretical Prediction of the Sublimation Behavior by Combining Ab Initio Calculations with Statistical Mechanics. [PDF]

Materials (Basel), 2023
Hu Y, Wang K, Müller M, Wessel E, Spatschek R.   +4 more
europepmc   +1 more source

Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations. [PDF]

Sci Rep, 2023
Fiantok T, Koutná N, Sangiovanni DG, Mikula M.   +3 more
europepmc   +1 more source

Vibrational-mechanical properties of the highly-mismatched Cd_1-xBe_xTe semiconductor alloy: experiment and ab initio calculations. [PDF]

Sci Rep, 2023
Elmahjoubi A, Shoker MB, Pagès O, Torres VJB, Polian A, Postnikov AV, Bellin C, Béneut K, Gardiennet C, Kervern G, En Naciri A, Broch L, Hajj Hussein R, Itié JP, Nataf L, Ravy S, Franchetti P, Diliberto S, Michel S, Abouais A, Strzałkowski K.   +20 more
europepmc   +1 more source

Polar GaN Surfaces under Gallium Rich Conditions: Revised Thermodynamic Insights from Ab Initio Calculations. [PDF]

Materials (Basel), 2023
Kempisty P, Kawka K, Kusaba A, Kangawa Y.   +3 more
europepmc   +1 more source

Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach. [PDF]

Molecules, 2023
Skrzyński G, Musial M.
europepmc   +1 more source