| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L21- and L12-type local moment ferromagnets
|
Galanakis, I.
|
|
2012
|
47 |
21 |
p. 7678-7685
|
artikel
|
| 2 |
Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model
|
Tian, Hua
|
|
2012
|
47 |
21 |
p. 7628-7634
|
artikel
|
| 3 |
Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces
|
Leitão, Alexandre A.
|
|
2012
|
47 |
21 |
p. 7594-7600
|
artikel
|
| 4 |
A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria
|
Dholabhai, Pratik P.
|
|
2012
|
47 |
21 |
p. 7530-7541
|
artikel
|
| 5 |
Amorphous structure melt-quenched from defective Ge2Sb2Te5
|
Sun, Zhimei
|
|
2012
|
47 |
21 |
p. 7635-7641
|
artikel
|
| 6 |
A QM/MM approach for the study of monolayer-protected gold clusters
|
Banerjee, Sandipan
|
|
2012
|
47 |
21 |
p. 7686-7692
|
artikel
|
| 7 |
Computing solubility products using ab initio methods
|
Klymko, T.
|
|
2012
|
47 |
21 |
p. 7601-7614
|
artikel
|
| 8 |
Critical assessment of UO2 classical potentials for thermal conductivity calculations
|
Chernatynskiy, Aleksandr
|
|
2012
|
47 |
21 |
p. 7693-7702
|
artikel
|
| 9 |
Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles
|
Pilania, G.
|
|
2012
|
47 |
21 |
p. 7580-7586
|
artikel
|
| 10 |
DNA sequencing with nanopores from an ab initio perspective
|
Scheicher, Ralph H.
|
|
2012
|
47 |
21 |
p. 7439-7446
|
artikel
|
| 11 |
Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: a first-principles study
|
Wang, Aijun
|
|
2012
|
47 |
21 |
p. 7621-7627
|
artikel
|
| 12 |
Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni3Al interfacial free energy from first principles calculations
|
Mao, Zugang
|
|
2012
|
47 |
21 |
p. 7653-7659
|
artikel
|
| 13 |
Electronic structure of Li2O2 {0001} surfaces
|
Radin, Maxwell D.
|
|
2012
|
47 |
21 |
p. 7564-7570
|
artikel
|
| 14 |
Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
|
Faber, Carina
|
|
2012
|
47 |
21 |
p. 7472-7481
|
artikel
|
| 15 |
Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO2
|
Kamisaka, Hideyuki
|
|
2012
|
47 |
21 |
p. 7522-7529
|
artikel
|
| 16 |
Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters
|
Shinde, Prashant P.
|
|
2012
|
47 |
21 |
p. 7642-7652
|
artikel
|
| 17 |
First principles calculations of H-storage in sorption materials
|
Singh, Abhishek Kumar
|
|
2012
|
47 |
21 |
p. 7356-7366
|
artikel
|
| 18 |
First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides
|
Magyari-Köpe, Blanka
|
|
2012
|
47 |
21 |
p. 7498-7514
|
artikel
|
| 19 |
First-principles DFT modeling of nuclear fuel materials
|
Liu, X.-Y.
|
|
2012
|
47 |
21 |
p. 7367-7384
|
artikel
|
| 20 |
First principles investigation of the structure and stability of LiNiO2 doped with Co and Mn
|
Kim, Yongseon
|
|
2012
|
47 |
21 |
p. 7558-7563
|
artikel
|
| 21 |
First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications
|
Nguyen-Manh, D.
|
|
2012
|
47 |
21 |
p. 7385-7398
|
artikel
|
| 22 |
First-principles study of CaCu3B4O12 (B=Co, Rh, Ir)
|
Mukherjee, Swarnakamal
|
|
2012
|
47 |
21 |
p. 7660-7664
|
artikel
|
| 23 |
From the computer to the laboratory: materials discovery and design using first-principles calculations
|
Hautier, Geoffroy
|
|
2012
|
47 |
21 |
p. 7317-7340
|
artikel
|
| 24 |
GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides
|
Peles, Amra
|
|
2012
|
47 |
21 |
p. 7542-7548
|
artikel
|
| 25 |
Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights
|
Garrity, Kevin F.
|
|
2012
|
47 |
21 |
p. 7417-7438
|
artikel
|
| 26 |
Hydrogen uptake by graphene and nucleation of graphane
|
Tsetseris, Leonidas
|
|
2012
|
47 |
21 |
p. 7571-7579
|
artikel
|
| 27 |
MQSPR modeling in materials informatics: a way to shorten design cycles?
|
Sukumar, N.
|
|
2012
|
47 |
21 |
p. 7703-7715
|
artikel
|
| 28 |
Native point defects in binary InP semiconductors
|
Mishra, Rohan
|
|
2012
|
47 |
21 |
p. 7482-7497
|
artikel
|
| 29 |
Polarization, piezoelectric properties, and elastic coefficients of InxGa1−xN solid solutions from first principles
|
Dong, L.
|
|
2012
|
47 |
21 |
p. 7587-7593
|
artikel
|
| 30 |
Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions
|
Joshi, K. B.
|
|
2012
|
47 |
21 |
p. 7549-7557
|
artikel
|
| 31 |
Properties of amorphous and crystalline titanium dioxide from first principles
|
Prasai, Binay
|
|
2012
|
47 |
21 |
p. 7515-7521
|
artikel
|
| 32 |
Random-phase approximation and its applications in computational chemistry and materials science
|
Ren, Xinguo
|
|
2012
|
47 |
21 |
p. 7447-7471
|
artikel
|
| 33 |
Recent advances in first principles computations in materials research
|
Ramprasad, R.
|
|
2012
|
47 |
21 |
p. 7313-7316
|
artikel
|
| 34 |
Recent progress in ab initio simulations of hafnia-based gate stacks
|
Zhu, H.
|
|
2012
|
47 |
21 |
p. 7399-7416
|
artikel
|
| 35 |
Role of correlation and relativistic effects in MAX phases
|
Sun, Weiwei
|
|
2012
|
47 |
21 |
p. 7615-7620
|
artikel
|
| 36 |
Survey of structural and electronic properties of C60 on close-packed metal surfaces
|
Shi, Xing-Qiang
|
|
2012
|
47 |
21 |
p. 7341-7355
|
artikel
|
| 37 |
The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF3, R = Ce and Gd): a full potential study
|
Saini, Sapan Mohan
|
|
2012
|
47 |
21 |
p. 7665-7670
|
artikel
|
| 38 |
Tracing magnetism and pairing in FeTe-based systems
|
Palandage, K.
|
|
2012
|
47 |
21 |
p. 7671-7677
|
artikel
|
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