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Results: 1-25 | 26-26
Results: 1-25/26
VIBRATIONAL SIGNATURES OF FULLERENE OXIDES
Authors: KRAUSE M DUNSCH L SEIFERT G FOWLER PW GROMOV A KRATSCHMER W GUTIEREZ R POREZAG D FRAUENHEIM T
Citation: M. Krause et al., VIBRATIONAL SIGNATURES OF FULLERENE OXIDES, Journal of the Chemical Society. Faraday transactions (Print), 94(16), 1998, pp. 2287-2294
A MOLECULAR-DYNAMICS STUDY OF N-INCORPORATION INTO CARBON SYSTEMS - DOPING, DIAMOND GROWTH AND NITRIDE FORMATION
Authors: FRAUENHEIM T JUNGNICKEL G SITCH P KAUKONEN M WEICH F WIDANY J POREZAG D
Citation: T. Frauenheim et al., A MOLECULAR-DYNAMICS STUDY OF N-INCORPORATION INTO CARBON SYSTEMS - DOPING, DIAMOND GROWTH AND NITRIDE FORMATION, DIAMOND AND RELATED MATERIALS, 7(2-5), 1998, pp. 348-355
SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD FOR SIMULATIONS OF COMPLEX MATERIALS PROPERTIES
Authors: ELSTNER M POREZAG D JUNGNICKEL G ELSNER J HAUGK M FRAUENHEIM T SUHAI S SEIFERT G
Citation: M. Elstner et al., SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD FOR SIMULATIONS OF COMPLEX MATERIALS PROPERTIES, Physical review. B, Condensed matter, 58(11), 1998, pp. 7260-7268
EFFECT OF N AND B DOPING ON THE GROWTH OF CVD DIAMOND (100)-H(2X1) SURFACES
Authors: KAUKONEN M SITCH PK JUNGNICKEL G NIEMINEN RM POYKKO S POREZAG D FRAUENHEIM T
Citation: M. Kaukonen et al., EFFECT OF N AND B DOPING ON THE GROWTH OF CVD DIAMOND (100)-H(2X1) SURFACES, Physical review. B, Condensed matter, 57(16), 1998, pp. 9965-9970
P-TYPE AND N-TYPE DOPING IN CARBON MODIFICATIONS
Authors: SITCH PK JUNGNICKEL G KOHLER T FRAUENHEIM T POREZAG D
Citation: Pk. Sitch et al., P-TYPE AND N-TYPE DOPING IN CARBON MODIFICATIONS, Journal of non-crystalline solids, 230, 1998, pp. 607-611
A STUDY OF SUBSTITUTIONAL NITROGEN IMPURITIES IN CHEMICAL-VAPOR-DEPOSITED DIAMOND
Authors: SITCH PK JUNGNICKEL G KAUKONEN M POREZAG D FRAUENHEIM T PEDERSON MR JACKSON KA
Citation: Pk. Sitch et al., A STUDY OF SUBSTITUTIONAL NITROGEN IMPURITIES IN CHEMICAL-VAPOR-DEPOSITED DIAMOND, Journal of applied physics, 83(9), 1998, pp. 4642-4646
STRUCTURE AND VIBRATIONAL-SPECTRA OF LOW-ENERGY SILICON CLUSTERS
Authors: SIECK A POREZAG D FRAUENHEIM T PEDERSON MR JACKSON K
Citation: A. Sieck et al., STRUCTURE AND VIBRATIONAL-SPECTRA OF LOW-ENERGY SILICON CLUSTERS, Physical review. A, 56(6), 1997, pp. 4890-4898
THEORETICAL INVESTIGATIONS OF HOMONUCLEAR AND HETERONUCLEAR BRIDGED FULLERENE OLIGOMERS
Authors: POREZAG D JUNGNICKEL G FRAUENHEIM T SEIFERT G AYUELA A PEDERSON MR
Citation: D. Porezag et al., THEORETICAL INVESTIGATIONS OF HOMONUCLEAR AND HETERONUCLEAR BRIDGED FULLERENE OLIGOMERS, Applied physics A: Materials science & processing, 64(3), 1997, pp. 321-326
DENSITY-FUNCTIONAL-BASED PREDICTIONS OF RAMAN AND IR-SPECTRA FOR SMALL SI CLUSTERS
Authors: JACKSON K PEDERSON MR POREZAG D HAJNAL Z FRAUENHEIM T
Citation: K. Jackson et al., DENSITY-FUNCTIONAL-BASED PREDICTIONS OF RAMAN AND IR-SPECTRA FOR SMALL SI CLUSTERS, Physical review. B, Condensed matter, 55(4), 1997, pp. 2549-2555
BORON-NITROGEN ANALOGS OF THE FULLERENES - ELECTRONIC AND STRUCTURAL-PROPERTIES
Authors: SEIFERT G FOWLER PW MITCHELL D POREZAG D FRAUENHEIM T
Citation: G. Seifert et al., BORON-NITROGEN ANALOGS OF THE FULLERENES - ELECTRONIC AND STRUCTURAL-PROPERTIES, Chemical physics letters, 268(5-6), 1997, pp. 352-358
DYNAMIC PROPERTIES AND STRUCTURE FORMATION OF BORON AND CARBON NITRIDES
Authors: WIDANY J WEICH F KOHLER T POREZAG D FRAUENHEIM T
Citation: J. Widany et al., DYNAMIC PROPERTIES AND STRUCTURE FORMATION OF BORON AND CARBON NITRIDES, DIAMOND AND RELATED MATERIALS, 5(9), 1996, pp. 1031-1041
INFRARED INTENSITIES AND RAMAN-SCATTERING ACTIVITIES WITHIN DENSITY-FUNCTIONAL THEORY
Authors: POREZAG D PEDERSON MR
Citation: D. Porezag et Mr. Pederson, INFRARED INTENSITIES AND RAMAN-SCATTERING ACTIVITIES WITHIN DENSITY-FUNCTIONAL THEORY, Physical review. B, Condensed matter, 54(11), 1996, pp. 7830-7836
DENSITY-FUNCTIONAL-BASED CONSTRUCTION OF TRANSFERABLE NONORTHOGONAL TIGHT-BINDING POTENTIALS FOR B, N, BN, BH, AND NH
Authors: WIDANY J FRAUENHEIM T KOHLER T STEMBERG M POREZAG D JUNGNICKEL G SEIFERT G
Citation: J. Widany et al., DENSITY-FUNCTIONAL-BASED CONSTRUCTION OF TRANSFERABLE NONORTHOGONAL TIGHT-BINDING POTENTIALS FOR B, N, BN, BH, AND NH, Physical review. B, Condensed matter, 53(8), 1996, pp. 4443-4452
VIBRATIONAL AND ELECTRONIC SIGNATURES OF DIAMOND SURFACES
Authors: FRAUENHEIM T KOHLER T STERNBERG M POREZAG D PEDERSON MR
Citation: T. Frauenheim et al., VIBRATIONAL AND ELECTRONIC SIGNATURES OF DIAMOND SURFACES, Thin solid films, 272(2), 1996, pp. 314-330
A THEORETICAL-STUDY OF BORON AND NITROGEN DOPING IN TETRAHEDRAL AMORPHOUS-CARBON
Authors: SITCH PK KOHLER T JUNGNICKEL G POREZAG D FRAUENHEIM T
Citation: Pk. Sitch et al., A THEORETICAL-STUDY OF BORON AND NITROGEN DOPING IN TETRAHEDRAL AMORPHOUS-CARBON, Solid state communications, 100(8), 1996, pp. 549-553
SURFACE-PROPERTIES OF DIAMOND(111) - 1X1, 2X1, AND 2X2 RECONSTRUCTIONS
Authors: KOHLER T STERNBERG M POREZAG D FRAUENHEIM T
Citation: T. Kohler et al., SURFACE-PROPERTIES OF DIAMOND(111) - 1X1, 2X1, AND 2X2 RECONSTRUCTIONS, Physica status solidi. a, Applied research, 154(1), 1996, pp. 69-89
GRAPHITIZATION EFFECTS ON DIAMOND SURFACES AND THE DIAMOND GRAPHITE INTERFACE
Authors: JUNGNICKEL G POREZAG D FRAUENHEIM T HEGGIE MI LAMBRECHT WRL SEGALL B ANGUS JC
Citation: G. Jungnickel et al., GRAPHITIZATION EFFECTS ON DIAMOND SURFACES AND THE DIAMOND GRAPHITE INTERFACE, Physica status solidi. a, Applied research, 154(1), 1996, pp. 109-125
CALCULATIONS OF MOLECULES, CLUSTERS, AND SOLIDS WITH A SIMPLIFIED LCAO-DFT-LDA SCHEME
Authors: SEIFERT G POREZAG D FRAUENHEIM T
Citation: G. Seifert et al., CALCULATIONS OF MOLECULES, CLUSTERS, AND SOLIDS WITH A SIMPLIFIED LCAO-DFT-LDA SCHEME, International journal of quantum chemistry, 58(2), 1996, pp. 185-192
STRUCTURE, STABILITY, AND VIBRATIONAL PROPERTIES OF POLYMERIZED C-60
Authors: POREZAG D PEDERSON MR FRAUENHEIM T KOHLER T
Citation: D. Porezag et al., STRUCTURE, STABILITY, AND VIBRATIONAL PROPERTIES OF POLYMERIZED C-60, Physical review. B, Condensed matter, 52(20), 1995, pp. 14963-14970
DENSITY-FUNCTIONAL-BASED CONSTRUCTION OF TRANSFERABLE NONORTHOGONAL TIGHT-BINDING POTENTIALS FOR SI AND SIH
Authors: FRAUENHEIM T WEICH F KOHLER T UHLMANN S POREZAG D SEIFERT G
Citation: T. Frauenheim et al., DENSITY-FUNCTIONAL-BASED CONSTRUCTION OF TRANSFERABLE NONORTHOGONAL TIGHT-BINDING POTENTIALS FOR SI AND SIH, Physical review. B, Condensed matter, 52(15), 1995, pp. 11492-11501
CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON
Authors: POREZAG D FRAUENHEIM T KOHLER T SEIFERT G KASCHNER R
Citation: D. Porezag et al., CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON, Physical review. B, Condensed matter, 51(19), 1995, pp. 12947-12957
DENSITY-FUNCTIONAL BASED STUDIES OF TRANSITION-STATES AND BARRIERS FOR HYDROGEN-EXCHANGE AND ABSTRACTION REACTIONS
Authors: POREZAG D PEDERSON MR
Citation: D. Porezag et Mr. Pederson, DENSITY-FUNCTIONAL BASED STUDIES OF TRANSITION-STATES AND BARRIERS FOR HYDROGEN-EXCHANGE AND ABSTRACTION REACTIONS, The Journal of chemical physics, 102(23), 1995, pp. 9345-9349
STABILITY AND RECONSTRUCTION OF DIAMOND (100) AND (111) SURFACES
Authors: FRAUENHEIM T STEPHAN U BLAUDECK P POREZAG D BUSMANN HG ZIMMERMANNEDLING W
Citation: T. Frauenheim et al., STABILITY AND RECONSTRUCTION OF DIAMOND (100) AND (111) SURFACES, DIAMOND AND RELATED MATERIALS, 3(4-6), 1994, pp. 966-974
STRUCTURAL-PROPERTIES OF AMORPHOUS HYDROGENATED CARBON .4. A MOLECULAR-DYNAMICS INVESTIGATION AND COMPARISON TO EXPERIMENTS
Authors: JUNGNICKEL G FRAUENHEIM T POREZAG D BLAUDECK P STEPHAN U
Citation: G. Jungnickel et al., STRUCTURAL-PROPERTIES OF AMORPHOUS HYDROGENATED CARBON .4. A MOLECULAR-DYNAMICS INVESTIGATION AND COMPARISON TO EXPERIMENTS, Physical review. B, Condensed matter, 50(10), 1994, pp. 6709-6716
STABILITY, RECONSTRUCTION, AND ELECTRONIC-PROPERTIES OF DIAMOND (100)AND (111) SURFACES
Authors: FRAUENHEIM T STEPHAN U BLAUDECK P POREZAG D BUSMANN HG ZIMMERMANNEDLING W LAUER S
Citation: T. Frauenheim et al., STABILITY, RECONSTRUCTION, AND ELECTRONIC-PROPERTIES OF DIAMOND (100)AND (111) SURFACES, Physical review. B, Condensed matter, 48(24), 1993, pp. 18189-18202
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