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Results: 1-25 | 26-36
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MAGNETIC AND ELECTRONIC-PROPERTIES OF RHODIUM CLUSTERS
Authors: CHIEN CH BLAISTENBAROJAS E PEDERSON MR
Citation: Ch. Chien et al., MAGNETIC AND ELECTRONIC-PROPERTIES OF RHODIUM CLUSTERS, Physical review. A, 58(3), 1998, pp. 2196-2202
THERMAL-ISOMERIZATION IN CS4CL3-
Authors: ASHMAN C KHANNA SN PEDERSON MR POREZAG DV
Citation: C. Ashman et al., THERMAL-ISOMERIZATION IN CS4CL3-, Physical review. A, 58(1), 1998, pp. 744-747
MAGNETIC TRANSITION IN MN-N (N=2-8) CLUSTERS
Authors: PEDERSON MR REUSE F KHANNA SN
Citation: Mr. Pederson et al., MAGNETIC TRANSITION IN MN-N (N=2-8) CLUSTERS, Physical review. B, Condensed matter, 58(9), 1998, pp. 5632-5636
VIBRATIONAL FREQUENCIES AND INTENSITIES OF SMALL MOLECULES - ALL-ELECTRON, PSEUDOPOTENTIAL, AND MIXED-POTENTIAL METHODOLOGIES
Authors: BRILEY A PEDERSON MR JACKSON KA PATTON DC POREZAG DV
Citation: A. Briley et al., VIBRATIONAL FREQUENCIES AND INTENSITIES OF SMALL MOLECULES - ALL-ELECTRON, PSEUDOPOTENTIAL, AND MIXED-POTENTIAL METHODOLOGIES, Physical review. B, Condensed matter, 58(4), 1998, pp. 1786-1793
SIMPLIFIED GENERALIZED-GRADIENT APPROXIMATION AND ANHARMONICITY - BENCHMARK CALCULATIONS ON MOLECULES (VOL 55, PG 7454, 1997)
Authors: PATTON DC POREZAG DV PEDERSON MR
Citation: Dc. Patton et al., SIMPLIFIED GENERALIZED-GRADIENT APPROXIMATION AND ANHARMONICITY - BENCHMARK CALCULATIONS ON MOLECULES (VOL 55, PG 7454, 1997), Physical review. B, Condensed matter, 57(3), 1998, pp. 1995-1995
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
A THEORETICAL-STUDY OF RARE-GAS DIATOMIC-MOLECULES WITH THE GENERALIZED GRADIENT APPROXIMATION TO DENSITY-FUNCTIONAL THEORY
Authors: PATTON DC PEDERSON MR
Citation: Dc. Patton et Mr. Pederson, A THEORETICAL-STUDY OF RARE-GAS DIATOMIC-MOLECULES WITH THE GENERALIZED GRADIENT APPROXIMATION TO DENSITY-FUNCTIONAL THEORY, International journal of quantum chemistry, 69(4), 1998, pp. 619-627
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
APPLICATION OF THE GENERALIZED-GRADIENT APPROXIMATION TO RARE-GAS DIMERS
Authors: PATTON DC PEDERSON MR
Citation: Dc. Patton et Mr. Pederson, APPLICATION OF THE GENERALIZED-GRADIENT APPROXIMATION TO RARE-GAS DIMERS, Physical review. A, 56(4), 1997, pp. 2495-2498
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
SURFACE-STRUCTURE OF MGO(001) - AB-INITIO-MODEL VERSUS SHELL-MODEL
Authors: LI Y LANGRETH DC PEDERSON MR
Citation: Y. Li et al., SURFACE-STRUCTURE OF MGO(001) - AB-INITIO-MODEL VERSUS SHELL-MODEL, Physical review. B, Condensed matter, 55(24), 1997, pp. 16456-16465
MAGNETIC CHARACTER OF V-2 DIMERS ON CU(001)
Authors: REDDY BV PEDERSON MR KHANNA SN
Citation: Bv. Reddy et al., MAGNETIC CHARACTER OF V-2 DIMERS ON CU(001), Physical review. B, Condensed matter, 55(12), 1997, pp. 7414-7417
SIMPLIFIED GENERALIZED-GRADIENT APPROXIMATION AND ANHARMONICITY - BENCHMARK CALCULATIONS ON MOLECULES
Authors: PATTON DC POREZAG DV PEDERSON MR
Citation: Dc. Patton et al., SIMPLIFIED GENERALIZED-GRADIENT APPROXIMATION AND ANHARMONICITY - BENCHMARK CALCULATIONS ON MOLECULES, Physical review. B, Condensed matter, 55(12), 1997, pp. 7454-7459
ELECTRON-ATTACHMENT TO A NEGATIVE-ION - E-84(-)REVERSIBLE-ARROW-C-84(-2)(C)
Authors: COMPTON RN TUINMAN AA KLOTS CE PEDERSON MR PATTON DC
Citation: Rn. Compton et al., ELECTRON-ATTACHMENT TO A NEGATIVE-ION - E-84(-)REVERSIBLE-ARROW-C-84(-2)(C), Physical review letters, 78(23), 1997, pp. 4367-4370
VIBRATIONAL SIGNATURES FOR LOW-ENERGY INTERMEDIATE-SIZED SI CLUSTERS
Authors: PEDERSON MR JACKSON K POREZAG DV HAJNAL Z FRAUENHEIM T
Citation: Mr. Pederson et al., VIBRATIONAL SIGNATURES FOR LOW-ENERGY INTERMEDIATE-SIZED SI CLUSTERS, Physical review. B, Condensed matter, 54(4), 1996, pp. 2863-2867
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
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
ELECTRONIC-PROPERTIES OF THE ELECTRIDE-TYPE MOLECULE LI(9-CROWN-3)(2)- COMPARISON OF HARTREE-FOCK AND LOCAL-DENSITY APPROXIMATIONS - IMPLICATIONS FOR CRYSTALLINE CROWN-ETHER ELECTRIDES
Authors: RENCSOK R JACKSON KA KAPLAN TA HARRISON JF PEDERSON MR
Citation: R. Rencsok et al., ELECTRONIC-PROPERTIES OF THE ELECTRIDE-TYPE MOLECULE LI(9-CROWN-3)(2)- COMPARISON OF HARTREE-FOCK AND LOCAL-DENSITY APPROXIMATIONS - IMPLICATIONS FOR CRYSTALLINE CROWN-ETHER ELECTRIDES, Chemical physics letters, 262(3-4), 1996, pp. 207-212
COPPER ADSORPTION POTENTIALS OF MGO(001)
Authors: LI Y LANGRETH DC PEDERSON MR
Citation: Y. Li et al., COPPER ADSORPTION POTENTIALS OF MGO(001), Physical review. B, Condensed matter, 52(8), 1995, pp. 6067-6080
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
FULLERENE DIMERS - COHESIVE ENERGY, ELECTRONIC-STRUCTURE, AND VIBRATIONAL-MODES
Authors: PEDERSON MR QUONG AA
Citation: Mr. Pederson et Aa. Quong, FULLERENE DIMERS - COHESIVE ENERGY, ELECTRONIC-STRUCTURE, AND VIBRATIONAL-MODES, Physical review letters, 74(12), 1995, pp. 2319-2322
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
MODELING CVD DIAMOND WITH DENSITY-FUNCTIONAL THEORY
Authors: PICKETT WE PEDERSON MR DAVIDSON BN
Citation: We. Pickett et al., MODELING CVD DIAMOND WITH DENSITY-FUNCTIONAL THEORY, Nanotechnology, 5(3), 1994, pp. 172-178
ELECTRON-PHONON COUPLING IN A3C60 - CONTRIBUTIONS FROM INTERMOLECULARMODES
Authors: PICKETT WE PAPACONSTANTOPOULOS DA PEDERSON MR ERWIN SC
Citation: We. Pickett et al., ELECTRON-PHONON COUPLING IN A3C60 - CONTRIBUTIONS FROM INTERMOLECULARMODES, Journal of superconductivity, 7(3), 1994, pp. 651-655
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