Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations by Marek Muzyk, Zbigniew Pakieła, Krzysztof J. Kurzydłowski

Subjects: “…Ab initio calculations…”
Get full text

Generalised stacking fault energies of copper alloys - density functional theory calculations by Muzyk M., Kurzydłowski K.J.

Subjects: “…ab initio calculations…”
Get full text

Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si) by Martin Friák, Monika Všianská, David Holec, Martin Zelený, Mojmír Šob

Subjects: “…Ab initio calculations…”
Get full text

The Role of Methyl Substitution in Spin Crossover of Fe(III) Complexes with Pentadentate Schiff Base Ligands by Ivan Nemec, Radovan Herchel

Subjects: Get full text

First Principles Study of Titanium Hydrides, TiHn: n = 1, 2, 3; Energetics and Phase Transition by Shunmugam KANAGAPRABHA, Ratnavelu RAJESWARAPALANICHAMY, Kombiah IYAKUTTI

Subjects: “…Ab initio calculations…”
Get full text

Local Environment and Migration Paths of the Proton Defect in Yttria-Stabilized Zirconia Studied by Ab Initio Calculations and Muon-Spin Spectroscopy by A. G. Marinopoulos, R. C. Vilão, H. V. Alberto, J. M. Gil, R. B. L. Vieira, J. S. Lord

Subjects: Get full text

Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys by Dominik Legut, Jürgen Spitaler, Pasquale Pavone, Claudia Draxl

Subjects: Get full text

STRUCTURAL, MAGNETIC AND HYPERFINE PROPERTIES OF THE FERRITEMgFe2O4: AN AB-INITIO CALCULATIONS by H. H. Medina Chanduví, A. V. Gil Rebaza, L. A. Errico

Subjects: Get full text

Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties by Luis C O Dacal, A Cantarero

Subjects: Get full text

O uso de cálculos teóricos como ferramenta para a detecção de moléculas no meio interestelar: o caso dos carbenos CnNH (n=1, 3 e 5) Use of theoretical calculations as a tool for th... by João Bosco P. da Silva, Benício B. Neto, Mozart N. Ramos

Subjects: “…ab initio calculations…”
Get full text

The energetics and kinetics of H in δ-TiH2: Ab initio study by Tao Wang, Jie Li, Pan Dong, Qi Zhu, Jiao Jiao Zhou, Y.W. You, Xiang-Shan Kong

Subjects: Get full text

CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex by Francesco Talotta, Leticia González, Martial Boggio-Pasqua

Subjects: Get full text

Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions by Jintao Chen, Mingxia Liu, Yuxiang Zhu, Kairu Jin, Zhenyu Tian, Lijun Yang, Chong-Wen Zhou

Subjects: Get full text

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study by B O Mnisi, E M Benecha, M M Tibane

Subjects: “…ab-initio calculations…”
Get full text

Topological nodal line semimetal in an all-sp 2 monoclinic carbon by Muhammad Rizwan Khan, Kun Bu, Jian-Tao Wang

Subjects: Get full text

Ab initio study of the electronic spectrum of BeO by Adamović Ivana, Parac Maja, Hanrath Michael, Perić Miljenko

Subjects: Get full text

Dielectric Response of Yttria–Zirconia Ordered Solids Within Density-Functional Theory in the Random-Phase Approximation by A. G. Marinopoulos

Subjects: Get full text

Water: new aspect of hydrogen bonding in the solid state by Milan R. Milovanović, Ivana M. Stanković, Jelena M. Živković, Dragan B. Ninković, Michael B. Hall, Snežana D. Zarić

Subjects: Get full text

The B₂ Structural Motif as a Tool for Modulating Ring Currents in Monocyclic Li Clusters by Slađana Đorđević, Slavko Radenković

Subjects: Get full text

First-principles investigation of the vibrational properties of 3-tert-butylcyclohexene by Gaál-Nagy Katalin

Subjects: “…ab initio calculations…”
Get full text