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108 results
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Kresse G, Hafner J. Kresse G, et al. Phys Rev B Condens Matter. 1994 May 15;49(20):14251-14269. doi: 10.1103/physrevb.49.14251. Phys Rev B Condens Matter. 1994. PMID: 10010505 No abstract available.
Ab initio molecular dynamics for open-shell transition metals.
Kresse G, Hafner J. Kresse G, et al. Phys Rev B Condens Matter. 1993 Nov 1;48(17):13115-13118. doi: 10.1103/physrevb.48.13115. Phys Rev B Condens Matter. 1993. PMID: 10007687 No abstract available.
Ab initio molecular dynamics for liquid metals.
Kresse G, Hafner J. Kresse G, et al. Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561. doi: 10.1103/physrevb.47.558. Phys Rev B Condens Matter. 1993. PMID: 10004490 No abstract available.
Chemisorption of H on Pd(111): An ab initio approach with ultrasoft pseudopotentials.
Dong W, Kresse G, Furthmüller J, Hafner J. Dong W, et al. Among authors: kresse g. Phys Rev B Condens Matter. 1996 Jul 15;54(3):2157-2166. doi: 10.1103/physrevb.54.2157. Phys Rev B Condens Matter. 1996. PMID: 9986066 No abstract available.
Ab initio calculations of the cohesive, elastic, and dynamical properties of CoSi2 by pseudopotential and all-electron techniques.
Stadler R, Wolf W, Podloucky R, Kresse G, Furthmüller J, Hafner J. Stadler R, et al. Among authors: kresse g. Phys Rev B Condens Matter. 1996 Jul 15;54(3):1729-1734. doi: 10.1103/physrevb.54.1729. Phys Rev B Condens Matter. 1996. PMID: 9986018 No abstract available.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Kresse G, Furthmüller J. Kresse G, et al. Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186. doi: 10.1103/physrevb.54.11169. Phys Rev B Condens Matter. 1996. PMID: 9984901 No abstract available.
Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials.
Furthmüller J, Hafner J, Kresse G. Furthmüller J, et al. Among authors: kresse g. Phys Rev B Condens Matter. 1994 Dec 1;50(21):15606-15622. doi: 10.1103/physrevb.50.15606. Phys Rev B Condens Matter. 1994. PMID: 9975925 No abstract available.
Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation.
Kresse G, Furthmüller J, Hafner J. Kresse G, et al. Phys Rev B Condens Matter. 1994 Nov 1;50(18):13181-13185. doi: 10.1103/physrevb.50.13181. Phys Rev B Condens Matter. 1994. PMID: 9975508 No abstract available.
Atomic and electronic structure of icosahedral Al-Pd-Mn alloys and approximant phases.
Krajcí M, Windisch M, Hafner J, Kresse G, Mihalkovic M. Krajcí M, et al. Among authors: kresse g. Phys Rev B Condens Matter. 1995 Jun 15;51(24):17355-17378. doi: 10.1103/physrevb.51.17355. Phys Rev B Condens Matter. 1995. PMID: 9978763 No abstract available.
Characterization of carbon-carbon bonds on the SiC(001)c(2 x 2) surface.
Käckell P, Furthmüller J, Bechstedt F, Kresse G, Hafner J. Käckell P, et al. Among authors: kresse g. Phys Rev B Condens Matter. 1996 Oct 15;54(15):10304-10307. doi: 10.1103/physrevb.54.10304. Phys Rev B Condens Matter. 1996. PMID: 9984809 No abstract available.
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