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- Sierka, M; Sauer, J

Proton mobility in chabazite, faujasite, and ZSM-5 zeolite catalysts, comparison based on ab initio calculations*JOURNAL OF PHYSICAL CHEMISTRY B*

- Nachtigall, P; Davidova, M; Nachtigallova, D

Computational study of extraframework Cu+ sites in ferrierite: Structure, coordination, and photoluminescence spectra*JOURNAL OF PHYSICAL CHEMISTRY B*

- Treesukol, P; Limtrakul, J; Truong, TN

Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study*JOURNAL OF PHYSICAL CHEMISTRY B*

- Badawi, HM; Forner, W

Potential energy distributions and potential scans for the internal rotation of two rotors in 3,3-dichloro and 3,3,3-trichloropropanals*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Lucey, D; Hadjiiski, L; Hopke, PK; Scudlark, JR; Church, T

Identification of sources of pollutants in precipitation measured at the mid-Atlantic US coast using potential source contribution function (PSCF)*ATMOSPHERIC ENVIRONMENT*

- Ozaki, K; Fukutani, S; Honda, K

Effect of interatomic potential on melting point and thermal expansion of a transition metal*JSME INTERNATIONAL JOURNAL SERIES A-SOLID MECHANICS AND MATERIAL ENGINEERING*

- Marx, R; Ibberson, RM

Powder diffraction study on solid ozone*SOLID STATE SCIENCES*

- Khaliullin, RZ; Bell, AT; Kazansky, VB

An experimental and density functional theory study of the interactions ofCH4 with H-ZSM-5*JOURNAL OF PHYSICAL CHEMISTRY A*

- Saltiel, J; Sears, DF; Turek, AM

UV spectrum of the high energy conformer of 1,3-butadiene in the gas phase*JOURNAL OF PHYSICAL CHEMISTRY A*

- Yague, JI; Mohammed, AM; Loeffler, H; Rode, BM

Classical and mixed quantum mechanical/molecular mechanical simulation of hydrated manganous ion*JOURNAL OF PHYSICAL CHEMISTRY A*

- Shevkunov, SV

Scattering of centimeter radiowaves in a gas ionized by radioactive radiation: Cluster plasma formation*JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS*

- Shevkunov, SV

Melting of water molecule clusters in a strong electric field under the conditions modeling Arctic stratosphere*COLLOID JOURNAL*

- Zhang, SL; Fasse, ED

A finite-element-based method to determine the spatial stiffness properties of a notch hinge*JOURNAL OF MECHANICAL DESIGN*

- Guirgis, GA; Pan, CH; Shen, SY; Durig, JR

Conformational stability of chloromethyl silyl chloride from temperature-dependent FT-IR spectra of krypton solutions*STRUCTURAL CHEMISTRY*

- Li, Q; Liu, XY; Wang, R; Zhu, ZH; Fu, YB; Wang, XL

Study of analytic potential energy function and stability for PuOn+ with density functional theory*CHINESE PHYSICS*

- Meng, DQ; Jiang, G; Liu, XY; Luo, DL; Zhang, WX; Zhu, ZH

Structures and potential energy functions of Pu-3 molecule*ACTA PHYSICA SINICA*

- Luo, DL; Sun, Y; Liu, XY; Jiang, G; Meng, DQ; Zhu, ZH

Structure and potential energy function investigation on UH and UH2 molecules*ACTA PHYSICA SINICA*

- Numahara, T; Tanemura, M; Nakagawa, T; Takaiwa, T

Spatial data analysis by epidermal Langerhans cells reveals an elegant system*JOURNAL OF DERMATOLOGICAL SCIENCE*

- Asato, M; Mizuno, T; Hoshino, T; Masuda-Jindo, K; Kawakami, K

First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys*MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING*

- Wang, L; Bian, XF; Zhang, JX

Rapid solidification and crystal growth of Au3Ag alloy by MD simulation*MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING*

- Li, Q; Wang, HY; Jiang, G; Zhu, ZH

Potential energy function and stability of PuX2+ (X = O, H, N, C)*ACTA CHIMICA SINICA*

- Durig, JR; Drew, BR; Guirgis, GA

Raman and infrared spectra, conformational stability from temperature-dependent Fourier transform infrared spectra of xenon solutions, ab initio calculations and vibrational assignment of 4-chlorobut-1-yne*JOURNAL OF RAMAN SPECTROSCOPY*

- Boca, M; Chirila, C; Stroe, M; Florescu, V

Resonances and antibound states for the dressed one-dimensional delta-function potential*PHYSICS LETTERS A*

- Wang, BX

Bessel (Riesz) potentials on Banach function spaces and their applicationsII, on existence of solutions for a class of nonlinear evolution equations*NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS*

- Hoshino, T; Asato, M; Mizuno, T

Accuracy of atomic-sphere approximation in electronic-structure calculations for transition-metal systems*JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS*

- Mizuno, T; Asato, M; Hoshino, T; Kawakami, K

First-principles calculations for vacancy formation energies in Ni and Fe:non-local effect beyond the LSDA and magnetism*JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS*

- Makarov, VI

Magnetic field effect on the H2CS fluorescence from the first excited singlet state A(1)A(2)*CHEMICAL PHYSICS*

- Smith, D

The tunneling frequencies of NH4+ and NH3D+ in (NH4)(2)PdCl6*CHEMICAL PHYSICS*

- Law, CK; Tsay, J

On the well-posedness of the inverse nodal problem*INVERSE PROBLEMS*

- Naik, SD

A note on stability of motion of a projectile*SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES*

- Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Suzuki, A; Kinoshita, T; Takeuchi, K; Wakisaka, A; Yoshizawa, K

Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wang, R; Zhu, ZH; Yang, CL

Study on the analytical potential energy function for C-2, C-2(+) and C-2(-)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Badawi, HM; Forner, W

Theoretical calculation of potential energy distributions and potential functions for the two rotors internal rotation in 2,2,3,3,3-pentafluoropropanal*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Bofill, P; Zibulevsky, M

Underdetermined blind source separation using sparse representations*SIGNAL PROCESSING*

- Dorofeeva, O; Novikov, VP; Neumann, DB

NIST-JANAF thermochemical tables. I. Ten organic molecules related to atmospheric chemistry*JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA*

- Bernheim, M

Energy threshold and ion yield for H- ions ejected from Si(111): H(1 x 1) during low energy electron collisions: study of ESD process in relation with atom manipulation in STM*SURFACE SCIENCE*

- Ueda, K; Ishikawa, K; Ogai, K

Time-resolved electron stimulated desorption microscope for two-dimensional hydrogen chemical states analysis*SURFACE SCIENCE*

- Benesch, C; Merz, H; Zacharias, H

Angle-resolved inverse photoemission of the (2 x 1)-reconstructed 3C-SiC(001) surface*SURFACE SCIENCE*

- Hata, K; Takakura, A; Saito, Y

Field emission microscopy of adsorption and desorption of residual gas molecules on a carbon nanotube tip*SURFACE SCIENCE*

- van der Heide, PAW

Surface core level shifts in photo-electron spectra from the Ca, Sr and Batitanates*SURFACE SCIENCE*

- Kolesnychenko, OY; de Kort, R; van Kempen, H

Atomically flat ultra-clean Cr(001) surfaces produced by cleavage of a single crystal: scanning tunneling microscopy and spectroscopy study*SURFACE SCIENCE*

- Savio, L; Vattuone, L; Rocca, M; De Renzi, V; Gardonio, S; Mariani, C; del Pennino, U; Cipriani, G; Dal Corso, A; Baroni, S

Substrate reconstruction and electronic surface states: Ag(001)*SURFACE SCIENCE*

- Calmels, L; Crampin, S; Inglesfield, JE; Rasing, T

Surface states and second harmonic generation at the (110) nickel surface from a first-principles calculation*SURFACE SCIENCE*

- Nakamura, J; Kobayashi, N; Watanabe, S; Aono, M

Structural stability and electronic states of gold nanowires*SURFACE SCIENCE*

- Miwa, RH; Srivastava, GP

Sb-covered GaAs(111)B-(3x8) surface: a theoretical study*SURFACE SCIENCE*

- Priebe, A; Fahsold, G; Pucci, A

Surface enhanced infrared absorption of CO on smooth iron ultrathin films*SURFACE SCIENCE*

- de Kort, R; Kets, W; van Kempen, H

A low-temperature scanning tunneling microscopy study on the Sn- and Zn-doped InP(110) surfaces*SURFACE SCIENCE*

- Dutemeyer, T; Johansson, LSO; Quitmann, C; Reihl, B

Imaging of the electronic states on the Si(111)1 x 1-As surface using a display-type photoelectron analyzer*SURFACE SCIENCE*

- Kucharczyk, R; Steslicka, M; Djafari-Rouhani, B

Surface states in double-well superlattices: symmetric vs asymmetric interwell coupling*SURFACE SCIENCE*

- Mascaraque, A; de la Garza, LM; Michel, EG

Electronic structure and reactivity of the Co/MoS2(0001) interface*SURFACE SCIENCE*

- Barranco, A; Yubero, F; Mejias, JA; Espinos, JP; Gonzalez-Elipe, AR

Electronic interactions at SiO2/M ' O-x (M ': Al, Ti) oxide interfaces*SURFACE SCIENCE*

- Hirschl, R; Jeanvoine, Y; Kresse, G; Hafner, J

Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys*SURFACE SCIENCE*

- Kowalski, BJ; Plucinski, L; Kopalko, K; Iwanowski, RJ; Orlowski, BA; Johnson, RL; Grzegory, I; Porowski, S

Photoemission studies on GaN(0 0 0 (1)over-bar) surfaces*SURFACE SCIENCE*

- Molodtsov, SL; Schneider, W; Preobrajenski, AB; Boysen, J; Richter, M; Chasse, T; Laubschat, C

Electronic structure and surface reconstruction of DyNi films grown on W(110)*SURFACE SCIENCE*

- Ortega, JE; Mugarza, A; Narmann, A; Rubio, A; Speller, S; Bachmann, AR; Lobo, J; Michel, EG; Himpsel, FJ

Transition from terrace to step modulation in the surface state wave function at vicinal Cu(111)*SURFACE SCIENCE*

- Hansen, WN; Hansen, GJ

Standard reference surfaces for work function measurements in air*SURFACE SCIENCE*

- Roques, J; Lacaze-Dufaure, C; Mijoule, C

Comparison between some properties of small clusters and the (111) surfaceof palladium: a density-functional approach*SURFACE SCIENCE*

- Widstrand, SM; Johansson, LSO; Magnusson, KO; Larsson, MI; Yeom, HW; Hara, S; Yoshida, S

Angle-resolved photoemission study of the hydrogenated 3C-SiC(001)-2 x 1-Hsurface*SURFACE SCIENCE*

- Durakiewicz, T; Arko, AJ; Joyce, JJ; Moore, DP; Halas, S

Thermal work function shifts for polycrystalline metal surfaces*SURFACE SCIENCE*

- Kliewer, J; Berndt, R

Low temperature scanning tunneling microscopy of Na on Cu(111)*SURFACE SCIENCE*

- Yang, JS; Wang, XS; Zhai, GJ; Cue, N; Wang, X

An atomic structural model of (2 root 3 x 2 root 3)-R30 degrees reconstruction proposed for 3C-SiC(111) crystallized islands on Si(111) by C-60 precursor*SURFACE SCIENCE*

- Badawi, HM; Forner, W

Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals*JOURNAL OF MOLECULAR STRUCTURE*

- Cha, JN; Cheong, BS; Cho, HG

An infrared study of CD3CN in isopropanol, dimethyl formamide, and dimethyl sulfoxide*JOURNAL OF MOLECULAR STRUCTURE*

- Johansen, TH; Muren, S; Hagen, K

Hexachloroacetone (Cl3C-C(=O)-CCl3): conformational structure, and the matter of C-2 equilibrium symmetry, reinvestigated by gas-phase electron diffraction and ab initio molecular orbital calculations*JOURNAL OF MOLECULAR STRUCTURE*

- Durig, JR; Xiao, J

Conformational stability of (chloromethyl) phosphonothioic difluoride fromtemperature-dependent infrared spectra of rare gas solutions and r(0) structural parameters*JOURNAL OF MOLECULAR STRUCTURE*

- Dakkouri, M; Grosser, M

Structural and conformational analysis of 1-monofluorosilacyclobutane and 1-monochlorosilacyclobutane. A gas-phase electron diffraction and ab initioinvestigation*JOURNAL OF MOLECULAR STRUCTURE*

- Hochlaf, M

Accurate rovibrational spectroscopic properties of cyanogen and its isotopomers*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Brinkmann, NR; Wesolowski, SS; Schaefer, HF

Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals*JOURNAL OF CHEMICAL PHYSICS*

- Lopez, JC; Blanco, S; Lesarri, A; Alonso, JL

Internal dynamics in azetidine: A microwave and ab initio study*JOURNAL OF CHEMICAL PHYSICS*

- Sun, LP; Claire, PD; Meroueh, O; Hase, WL

Dynamics of Ar+CH4/Ni{111} collision-induced desorption*JOURNAL OF CHEMICAL PHYSICS*

- Mentrasti, L

Bending of large curvature beams. II. Displacement method approach*INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES*

- Neto, JDD; Zerner, MC

New parametrization scheme for the resonance integrals (H-mu nu) within the INDO/1 approximation. Main group elements*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Griffith, WP

Ozonolysis in coordination chemistry and catalysis: recent advances*COORDINATION CHEMISTRY REVIEWS*

- Rajamaki, T; Miani, A; Pesonen, J; Halonen, L

Bidimensional vibrational Hamiltonian for asymmetric ammonia-like pyramidal molecules: application to the calculation of the inversion spectrum of NH2D and NHD2*CHEMICAL PHYSICS LETTERS*

- Molski, M

Dipole moment of (ArH+X1)Sigma(+) from analysis of pure rotational and vibration-rotational spectra*CHEMICAL PHYSICS LETTERS*

- Deleuze, MS; Pang, WN; Salam, A; Shang, RC

Probing molecular conformations with electron momentum spectroscopy: The case of n-butane*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Vos, AM; Rozanska, X; Schoonheydt, RA; van Santen, RA; Hutschka, F; Hafner, J

A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Sudholt, W; Staib, A; Sobolewski, AL; Domcke, W

Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Ricchiardi, G; de Man, A; Sauer, J

The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Draznieks, CM; Newsam, JM; Gorman, AM; Freeman, CM; Ferey, G

De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU method)*ANGEWANDTE CHEMIE-INTERNATIONAL EDITION*

- Surkus, A

Reduction of spectra to parameters of an effective Hamiltonian containing the generalized potential energy function: ground state of ArH+*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Durig, JR; Robb, JB; Xiao, JP; Gounev, TK

Conformational stability of CH3CH2PH2BH3 from temperature dependent FT-IR spectra of xenon solutions and r(0) structural parameters*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Bolvig, S; Hansen, PE

Isotope effects on chemical shifts as an analytical tool in structural studies of intramolecular hydrogen bonded compounds*CURRENT ORGANIC CHEMISTRY*

- Durig, JR; Yu, ZH; Guirgis, GA

Raman and infrared spectra, conformational stability, barriers to internalrotation, normal coordinate analysis, vibrational assignment, and ab initio calculations of 3,3-difluoropropene*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ohkubo, YZ; Crippen, GM

Potential energy function for continuous state models of globular proteins*JOURNAL OF COMPUTATIONAL BIOLOGY*

- Ge, SS; Cui, YJ

New potential functions for mobile robot path planning*IEEE TRANSACTIONS ON ROBOTICS AND AUTOMATION*

- Liu, XY; Li, Q; Jiang, G; Zhu, ZH; Chen, HD; Jin, XX; Tang, YJ

The mechanism of microwave excitation in ArS2 system*ACTA PHYSICA SINICA*

- Haynes, PD; Payne, MC

An ab initio linear-scaling scheme*MOLECULAR SIMULATION*

- Takami, S; Yajima, K; Suzuki, K; Endou, A; Kubo, M; Miyamoto, A

Interaction between SiO2 surface and Au clusters studied by computational chemistry*KAGAKU KOGAKU RONBUNSHU*

- Matsuba, I

Parameter renormalization group approach to noisy one-dimensional maps*PHYSICS LETTERS A*

- Richardi, J; Fries, PH; Soetens, JC

A generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: Comparisons with computer simulations*JOURNAL OF MOLECULAR LIQUIDS*

- Quinones, E; Ishikawa, Y; Leszczynski, J

Conformational properties of dimethylaminobenzonitrile in gas phase and polar solvents: ab initio HF/6-31G(d,p) and MP2/6-31G(d,p) investigations*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Zhou, ZY; Du, DM; Xing, YM; Khan, SUM

Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Cho, HG; Cheong, BS

A theoretical investigation of the structure and vibrational frequencies of CH3CN-BF3 and CH3CN-BCl3*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Gunes, B; Erkoc, S

Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations*INTERNATIONAL JOURNAL OF MODERN PHYSICS C*

- Katircioglu, S; Salman, SA; Erkoc, S

Molecular-dynamics simulation of stepped Si(100) surface*INTERNATIONAL JOURNAL OF MODERN PHYSICS C*

- Erkoc, S; Gunes, B; Gunes, P

Molecular-dynamics simulations of nickel clusters*INTERNATIONAL JOURNAL OF MODERN PHYSICS C*

- Vayenas, CG; Tsiplakides, D

On the work function of the gas-exposed electrode surfaces in solid state electrolyte cells*SURFACE SCIENCE*

- Seine, G; Coratger, R; Carladous, A; Ajustron, F; Pechou, R; Beauvillain, J

Imaging using tip-surface distance variations vs. voltage in scanning tunneling microscopy*SURFACE SCIENCE*

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici

Documento generato il 30/10/20 alle ore 06:33:00