| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular orbital calculations of the NMR chemical shieldings for mannose and mannobiose
|
Tagashira, Mizuka
|
|
1999
|
14 |
1-4 |
p. 248-253
6 p.
|
artikel
|
| 2 |
A comparative study of DFT and XPS with reference to the adsorption of caesium ions in smectites
|
Ebina, Takeo
|
|
1999
|
14 |
1-4 |
p. 254-260
7 p.
|
artikel
|
| 3 |
A DFT study on clay–cation–water interaction in montmorillonite and beidellite
|
Chatterjee, A.
|
|
1999
|
14 |
1-4 |
p. 119-124
6 p.
|
artikel
|
| 4 |
Adsorption of the oxygen to the Al (111) surface
|
Sasaki, Taizo
|
|
1999
|
14 |
1-4 |
p. 8-12
5 p.
|
artikel
|
| 5 |
An efficient preconditioning scheme for plane-wave-based electronic structure calculations
|
Sawamura, A.
|
|
1999
|
14 |
1-4 |
p. 4-7
4 p.
|
artikel
|
| 6 |
An explanation of the wetting and the mutual diffusion mechanisms of liquid metals using ab-initio atomic orbital calculation
|
Toyota, Hiromichi
|
|
1999
|
14 |
1-4 |
p. 129-131
3 p.
|
artikel
|
| 7 |
Atomic structure and dynamic behavior of small interstitial clusters in Fe and Ni
|
Koyanagi, M.
|
|
1999
|
14 |
1-4 |
p. 103-107
5 p.
|
artikel
|
| 8 |
Atomistic simulation of lattice defects in nano-scale semiconductors: minimal-basis TBMD method
|
Masuda-Jindo, K.
|
|
1999
|
14 |
1-4 |
p. 203-208
6 p.
|
artikel
|
| 9 |
Calculation of alloy phase diagrams by continuous cluster variation method
|
Kikuchi, R.
|
|
1999
|
14 |
1-4 |
p. 295-310
16 p.
|
artikel
|
| 10 |
Chemisorption of OH on the H-terminated Si(001) surface
|
Goto, Hidekazu
|
|
1999
|
14 |
1-4 |
p. 77-79
3 p.
|
artikel
|
| 11 |
Computer modeling of grain boundaries in Ni3Al
|
Starostenkov, M.D.
|
|
1999
|
14 |
1-4 |
p. 146-151
6 p.
|
artikel
|
| 12 |
Computer simulation of a thermoactivated process of atomic structure reconstruction in thin films
|
Starostenkov, M.D.
|
|
1999
|
14 |
1-4 |
p. 197-202
6 p.
|
artikel
|
| 13 |
Computer simulation of fluid phase change: vapor nucleation and bubble formation dynamics
|
Kinjo, T.
|
|
1999
|
14 |
1-4 |
p. 138-141
4 p.
|
artikel
|
| 14 |
Computer simulation of point defects in fcc metals using EAM potentials
|
Tajima, N.
|
|
1999
|
14 |
1-4 |
p. 152-158
7 p.
|
artikel
|
| 15 |
Computer simulation of the clustering of small vacancies in nickel
|
Nishiguchi, R
|
|
1999
|
14 |
1-4 |
p. 91-96
6 p.
|
artikel
|
| 16 |
Computer simulations for the design of microstructural developments in ceramics
|
Matsubara, Hideaki
|
|
1999
|
14 |
1-4 |
p. 125-128
4 p.
|
artikel
|
| 17 |
Computer simulation study on the atomic structure of semiconductor heterostructures
|
Masuda-Jindo, K.
|
|
1999
|
14 |
1-4 |
p. 190-196
7 p.
|
artikel
|
| 18 |
Crystal argon stability under the stretching stress
|
Ovcharov, A.A
|
|
1999
|
14 |
1-4 |
p. 215-219
5 p.
|
artikel
|
| 19 |
Dawn of molecular dynamics
|
Doyama, Masao
|
|
1999
|
14 |
1-4 |
p. 1-3
3 p.
|
artikel
|
| 20 |
Determination of N-body potential for Fe–Cr alloy system and its application to defect study
|
Konishi, T.
|
|
1999
|
14 |
1-4 |
p. 108-113
6 p.
|
artikel
|
| 21 |
Development of MOE (molecular orbital calculation engine)
|
Nagashima, U
|
|
1999
|
14 |
1-4 |
p. 132-134
3 p.
|
artikel
|
| 22 |
Dynamic simulation of rod-like and plate-like particle dispersed systems
|
Yamamoto, Satoru
|
|
1999
|
14 |
1-4 |
p. 169-176
8 p.
|
artikel
|
| 23 |
Electronic band structure of metallic lithium in the field of external excitation
|
Popov, V.A
|
|
1999
|
14 |
1-4 |
p. 67-71
5 p.
|
artikel
|
| 24 |
Electronic structure calculations of Si surfaces using non-orthogonal basis functions
|
Obata, Shuji
|
|
1999
|
14 |
1-4 |
p. 142-145
4 p.
|
artikel
|
| 25 |
Electronic structure of the ladder-chain compound Sr14−x Ca x Cu24O41
|
Arai, Masao
|
|
1999
|
14 |
1-4 |
p. 159-162
4 p.
|
artikel
|
| 26 |
Electronic structures of hydrogen storage compound, TiFe
|
Yukawa, Hiroshi
|
|
1999
|
14 |
1-4 |
p. 291-294
4 p.
|
artikel
|
| 27 |
Electron swarming in nanostructures
|
Beznosjuk, S.A
|
|
1999
|
14 |
1-4 |
p. 209-214
6 p.
|
artikel
|
| 28 |
Embedded atom potentials in fcc and bcc metals
|
Doyama, Masao
|
|
1999
|
14 |
1-4 |
p. 80-83
4 p.
|
artikel
|
| 29 |
First-principles calculations for vacancy formation energies in Cu and Al; non-local effect beyond the LSDA and lattice distortion
|
Hoshino, T.
|
|
1999
|
14 |
1-4 |
p. 56-61
6 p.
|
artikel
|
| 30 |
First-principles simulations of removal process in EEM (Elastic Emission Machining)
|
Yamauchi, Kazuto
|
|
1999
|
14 |
1-4 |
p. 232-235
4 p.
|
artikel
|
| 31 |
Investigation of the elastic moduli of face and body-centered cubic crystals
|
Van Hung, Vu
|
|
1999
|
14 |
1-4 |
p. 261-266
6 p.
|
artikel
|
| 32 |
Madelung energy of metal–metalloid compounds
|
Nishitani, Shigeto.R
|
|
1999
|
14 |
1-4 |
p. 62-66
5 p.
|
artikel
|
| 33 |
Molecular dynamics calculations of properties of the self-interstitials in copper and nickel
|
Zhao, Ping
|
|
1999
|
14 |
1-4 |
p. 84-90
7 p.
|
artikel
|
| 34 |
Molecular dynamics investigations of grain boundary phenomena in cubic zirconia
|
Fisher, Craig A.J
|
|
1999
|
14 |
1-4 |
p. 177-184
8 p.
|
artikel
|
| 35 |
Molecular dynamics simulation for the crystal structure of synthetic sugar-based bolaamphiphiles
|
Mikami, Masuhiro
|
|
1999
|
14 |
1-4 |
p. 267-276
10 p.
|
artikel
|
| 36 |
Molecular dynamics simulations of fluid carbon dioxide using the model potential based on ab initio MO calculation
|
Tsuzuki, Seiji
|
|
1999
|
14 |
1-4 |
p. 220-226
7 p.
|
artikel
|
| 37 |
Molecular dynamics studies of thin film growth by ionized cluster beam deposition
|
Yorizane, Kazumasa
|
|
1999
|
14 |
1-4 |
p. 241-247
7 p.
|
artikel
|
| 38 |
Molecular dynamics study of surface effects on atomic migration near aluminum grain boundary
|
Saitoh, K.
|
|
1999
|
14 |
1-4 |
p. 13-18
6 p.
|
artikel
|
| 39 |
Molecular dynamics study on vanadium pentoxide
|
Yin, Xilin
|
|
1999
|
14 |
1-4 |
p. 114-118
5 p.
|
artikel
|
| 40 |
Molecular simulations in the virtual material laboratory
|
Suzuki, Akira
|
|
1999
|
14 |
1-4 |
p. 227-231
5 p.
|
artikel
|
| 41 |
Monte Carlo simulation on the cation diffusion via vacancies in simple spinels
|
Lu, Fu-Hsing
|
|
1999
|
14 |
1-4 |
p. 48-55
8 p.
|
artikel
|
| 42 |
Norm-conserving pseudopotential database (NCPS97)
|
Kobayashi, K
|
|
1999
|
14 |
1-4 |
p. 72-76
5 p.
|
artikel
|
| 43 |
Observation of metal on Si(001) by STM/STS and its consideration based on the first principles calculations
|
Arima, Kenta
|
|
1999
|
14 |
1-4 |
p. 236-240
5 p.
|
artikel
|
| 44 |
Phase equilibria in the system BiO1.5–SrO–CaO–CuO
|
Nikiforova, G.E.
|
|
1999
|
14 |
1-4 |
p. 185-189
5 p.
|
artikel
|
| 45 |
Point defects and their clusters in bcc metals
|
Shimomura, Yoshiharu
|
|
1999
|
14 |
1-4 |
p. 36-42
7 p.
|
artikel
|
| 46 |
Positron lifetime calculations on vacancy clusters and dislocations in Ni and Fe
|
Kuramoto, E.
|
|
1999
|
14 |
1-4 |
p. 28-35
8 p.
|
artikel
|
| 47 |
Prediction of atomic configurations in alloys
|
Abe, T.
|
|
1999
|
14 |
1-4 |
p. 311-317
7 p.
|
artikel
|
| 48 |
Simulation of the pattern evolution of Si-aggregates on the surface of Ag/Si bilayer films
|
Enomoto, Yoshihisa
|
|
1999
|
14 |
1-4 |
p. 277-282
6 p.
|
artikel
|
| 49 |
Solid-state amorphization of Ni/Zr bilayer through diffusion-limited-reaction observed by molecular-dynamics simulation
|
Lai, W.S
|
|
1999
|
14 |
1-4 |
p. 163-168
6 p.
|
artikel
|
| 50 |
Spinodal decomposition existence of the β Ti–Cr binary alloy: computer simulation of the real alloy system and experimental investigations
|
Mebed, A.M
|
|
1999
|
14 |
1-4 |
p. 318-322
5 p.
|
artikel
|
| 51 |
Structural and electronic properties of liquid rubidium
|
Zempo, Y.
|
|
1999
|
14 |
1-4 |
p. 19-27
9 p.
|
artikel
|
| 52 |
The effect of segregation and partial order on the thermodynamics of (111) antiphase boundaries in Ni3Al
|
Sluiter, Marcel
|
|
1999
|
14 |
1-4 |
p. 283-290
8 p.
|
artikel
|
| 53 |
Theoretical studies on VPI-5. 3.
|
Kitao, Osamu
|
|
1999
|
14 |
1-4 |
p. 135-137
3 p.
|
artikel
|
| 54 |
The stage of crystal lattice, containing the complexes of vacancies and plane defects
|
Baranov, M.A.
|
|
1999
|
14 |
1-4 |
p. 43-47
5 p.
|
artikel
|
| 55 |
Vacancy generation in deformed thin metal
|
Shimomura, Yoshiharu
|
|
1999
|
14 |
1-4 |
p. 97-102
6 p.
|
artikel
|
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