Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where soggetti phrase all words 'ELECTRONEGATIVITY EQUALIZATION METHOD' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 32 riferimenti
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Smirnov, KS
      Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. van Duin, ACT; Dasgupta, S; Lorant, F; Goddard, WA
      ReaxFF: A reactive force field for hydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Fan, JF; Xia, QY; Gong, XD; Xiao, HM
      Comparison of ethene diffusion characteristics in H[Al]ZSM-5 at 300 K and 400 K by molecular dynamics

      CHINESE JOURNAL OF CHEMISTRY
    4. Clark, LA; Ellis, DE; Snurr, RQ
      A Fukui function overlap method for predicting reactivity in sterically complex systems

      JOURNAL OF CHEMICAL PHYSICS
    5. Jousse, F; Auerbach, SM; Vercauteren, DP
      Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Sastre, G; Lewis, DW; Corma, A
      The role of the electrostatic potential, electric field and electric fieldgradient on the acidity of AFI and CHA zeotypes

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Knops-Gerrits, PP; Toufar, H; Li, XY; Grobet, P; Schoonheydt, RA; Jacobs, PA; Goddard, WA
      The structure of water in crystalline aluminophosphates: Isolated water and intermolecular clusters probed by Raman spectroscopy, NMR and structural modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. van de Graaf, B; Njo, SL; Smirnov, KS
      Introduction to zeolite modeling

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
    9. Zhang, YL; Yang, ZZ
      Nucleophilic reactivity analysis: atom-bond electronegativity equalizationmethod

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    10. Medout-Marere, V; Belarbi, H; Haouzi, A; Giuntini, JC; Douillard, JM; Zanchetta, JV; Vanderschueren, J
      Analysis of thermally stimulated depolarization currents (TSDC) measured on exchanged clays

      JOURNAL OF COLLOID AND INTERFACE SCIENCE
    11. Giuntini, JC; Maurin, G; Devautour, S; Henn, F; Zanchetta, JV
      Experimental evidence of polarization effects on exchangeable cations trapped in zeolites

      JOURNAL OF CHEMICAL PHYSICS
    12. Smirnov, KS; Thibault-Starzyk, F
      Confinement of acetonitrile molecules in mordenite. A computer modeling study

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Fan, JF; Xiao, HM; van de Graaf, B; Njo, SL
      Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites

      CHINESE SCIENCE BULLETIN
    14. Yang, ZZ; Cong, Y; Wang, CS
      sigma pi model in the atom-bond electronegativity equalization method and its applications

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    15. Jianfen, F; van de Graaf, B; Xiao, HM; Njo, SL
      Molecular dynamics simulation of ethene diffusion in MFI and H[Al]ZSM-5

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    16. LOUWEN JN; VOGT ETC
      SEMIEMPIRICAL ATOMIC CHARGES FOR USE IN COMPUTATIONAL CHEMISTRY OF MOLECULAR-SIEVES

      Journal of molecular catalysis. A, Chemical
    17. YANG ZZ; WANG CS; TANG AQ
      MOLECULAR ELECTRONEGATIVITY IN DENSITY-FUNCTIONAL THEORY (VI) - ATOM-BOND ELECTRONEGATIVITY EQUALIZATION MODEL

      Science in China. Series B, Chemistry, life sciences & earth sciences
    18. WANG CS; LI SM; YANG ZZ
      CALCULATION OF MOLECULAR-ENERGIES BY ATOM-BOND ELECTRONEGATIVITY EQUALIZATION METHOD

      Journal of molecular structure. Theochem
    19. DEPROFT F; GEERLINGS P; LIU S; PARR RG
      VARIATIONAL CALCULATION OF THE GLOBAL HARDNESS AND THE FUKUI FUNCTIONVIA AN APPROXIMATION OF THE HARDNESS KERNEL

      Polish Journal of Chemistry
    20. HEIDLER R; JANSSENS GOA; MORTIER WJ; SCHOONHEYDT RA
      CHARGE SENSITIVITY ANALYSIS OF THE INTERACTION OF PYRROLE WITH BASIC FAU-TYPE ZEOLITES USING THE ELECTRONEGATIVITY EQUALIZATION METHOD

      Microporous materials
    21. HUNGER B; MATYSIK S; HEUCHEL M; GEIDEL E; TOUFAR H
      ADSORPTION OF WATER ON ZEOLITES OF DIFFERENT TYPES

      Journal of thermal analysis
    22. TOUFAR H; NULENS K; JANSSENS GOA; MORTIER WJ; SCHOONHEYDT RA; DEPROFT F; GEERLINGS P
      DEPENDENCE OF THE HARDNESS OF ATOMS IN MOLECULES ON THE LOCAL ENVIRONMENT - AN AB-INITIO STUDY

      Journal of physical chemistry
    23. JANSSENS GOA; TOUFAR H; BAEKELANDT BG; MORTIER WJ; SCHOONHEYDT RA
      ANALYSIS OF THE ZEOLITE-CATALYZED H-EXCHANGE REACTION OF METHANE USING ATOM-IN-MOLECULE REACTIVITY INDEXES

      Journal of physical chemistry
    24. SENET P
      NONLINEAR ELECTRONIC RESPONSES, FUKUI FUNCTIONS AND HARDNESSES AS FUNCTIONALS OF THE GROUND-STATE ELECTRONIC DENSITY

      The Journal of chemical physics
    25. MARTINOV M; CIOSLOWSKI J
      A RIGOROUS ENERGY PARTITIONING SCHEME FOR ANALYSIS OF MOLECULAR-INTERACTIONS

      Molecular physics
    26. BAEKELANDT BG; JANSSENS GOA; TOUFAR H; MORTIER WJ; SCHOONHEYDT RA; NALEWAJSKI RF
      MAPPING BETWEEN ELECTRON POPULATION AND VIBRATIONAL NORMAL-MODES WITHIN THE CHARGE SENSITIVITY ANALYSIS

      Journal of physical chemistry
    27. BAEKELANDT BG; CEDILLO A; PARR RG
      REACTIVITY INDEXES AND FLUCTUATION FORMULAS IN DENSITY-FUNCTIONAL THEORY - ISOMORPHIC ENSEMBLES AND A NEW MEASURE OF LOCAL HARDNESS

      The Journal of chemical physics
    28. CIOSLOWSKI J; MARTINOV M
      EFFECTS OF SOLVATION ON CHEMICAL BONDING - AN ELECTRON-FLOW ANALYSIS

      The Journal of chemical physics
    29. JANSSENS GOA; BAEKELANDT BG; TOUFAR H; MORTIER WJ; SCHOONHEYDT RA
      ON THE RELATION BETWEEN ELECTRONIC AND NUCLEAR VIBRATIONS VIA THE RESPONSE MATRIX DERIVED FROM SEMIEMPIRICAL DENSITY FUNCTIONAL-BASED SENSITIVITY ANALYSIS

      International journal of quantum chemistry
    30. STERNBERG U; KOCH FT; MOLLHOFF M
      NEW APPROACH TO THE SEMIEMPIRICAL CALCULATION OF ATOMIC CHARGES FOR POLYPEPTIDES AND LARGE MOLECULAR-SYSTEMS

      Journal of computational chemistry
    31. CIOSLOWSKI J; MARTINOV M
      THE ATOMIC SOFTNESS MATRIX

      The Journal of chemical physics
    32. CIOSLOWSKI J
      ELECTRONIC-STRUCTURE OF THE BENZENE-TETRACYANOETHYLENE COMPLEX - A SYNTHESIS OF MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL DESCRIPTIONS

      International journal of quantum chemistry


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/06/20 alle ore 22:05:07