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PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

Insights into the pressure-dependent physical properties of cubic Ca₃MF₃ (M = As and Sb): First-principles calculations. [PDF]

Heliyon
Hossain MA, Sabi AA, Abdulhussein HA, Mousa AA, Abu-Jafar MS, Pingak RK, Abo Nasria AH, Hassan WH, AlShaikh Mohammad NF, Hosen A.   +9 more
europepmc   +1 more source

Interpretation of H₂-TPR from Cu-CHA Using First-Principles Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Bjerregaard JD, Han J, Creaser D, Olsson L, Grönbeck H.   +4 more
europepmc   +1 more source

Investigating Fe and Cr doping effects on thermoelectric efficiency in Mg₃Sb₂ through first-principles calculations for sustainable energy solutions. [PDF]

Sci Rep
Owais M, Luo X, Rehman M, Mushtaq RT, Alkahtani M.   +4 more
europepmc   +1 more source

Exploring phonon mediated superconductivity of [Formula: see text] and [Formula: see text] under high pressure insight from first-principles calculations. [PDF]

Sci Rep
Tsuppayakorn-Aek P, Bovornratanaraks T, Kotmool K.   +2 more
europepmc   +1 more source

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. [PDF]

Chem Sci
Jinnouchi R, Karsai F, Kresse G.
europepmc   +1 more source

TaF₄: A Novel Two-Dimensional Antiferromagnetic Material with a High Néel Temperature Investigated Using First-Principles Calculations. [PDF]

Materials (Basel)
Luo J, Zhang Q, Lin J, Ni Y, Wang H, Tang Y, Lan M.   +6 more
europepmc   +1 more source

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The First-Principles Calculations On The CuI Compound

AIP Conference Proceedings, 2007
The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock‐salt (B1) structures.
Yüce, G., Çolakoğlu, Kemal, Deligöz, Engin, Çiftçi, Y.Ö.   +3 more
openaire   +2 more sources

First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
openaire   +2 more sources

First principles calculations for defects in U

Journal of Physics: Condensed Matter, 2010
Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance ...
B, Beeler, B, Good, S, Rashkeev, C, Deo, M, Baskes, M, Okuniewski   +5 more
openaire   +2 more sources