Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates

Joerg-R. Hill; Joachim Sauer

doi:10.1021/j100023a036

Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates

The Journal of Physical Chemistry ◽

10.1021/j100023a036 ◽

1995 ◽

Vol 99 (23) ◽

pp. 9536-9550 ◽

Cited By ~ 132

Author(s):

Joerg-R. Hill ◽

Joachim Sauer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Zeolite Catalysts

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Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica

The Journal of Physical Chemistry ◽

10.1021/j100055a032 ◽

1994 ◽

Vol 98 (4) ◽

pp. 1238-1244 ◽

Cited By ~ 199

Author(s):

Joerg R. Hill ◽

Joachim Sauer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Zeolite Catalysts ◽

Microporous Silica

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Cited By ~ 12

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase

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Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

Tetrahedron Letters ◽

10.1016/s0040-4039(00)71340-2 ◽

1976 ◽

Vol 17 (39) ◽

pp. 3497-3498 ◽

Cited By ~ 8

Author(s):

M. Askari ◽

D.L. Merrifield ◽

Lothar Schäfer

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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ChemInform Abstract: A Theoretical Study of the Minimum Energy Structures of Diethylstilbestrol (I) and Its Analogues (II), (III) by Molecular Mechanics (MM2p), MNDO, and ab initio Calculations.

Chemischer Informationsdienst ◽

10.1002/chin.198620054 ◽

1986 ◽

Vol 17 (20) ◽

Author(s):

T. DARDEN ◽

J. D. MCKINNEY ◽

K. GOTTSCHALK ◽

A. T. MAYNARD ◽

L. G. PEDERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Theoretical Study ◽

Minimum Energy

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Hydration ofcis andtrans N-methylformamide as revealed by the use of17O-NMR, molecular mechanics, and ab initio calculations

Biopolymers ◽

10.1002/bip.360360405 ◽

1995 ◽

Vol 36 (4) ◽

pp. 415-428 ◽

Cited By ~ 11

Author(s):

Ioannis P. Gerothanassis ◽

Ioannis N. Demetropoulos ◽

Constantina Vakka

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Broensted Acid Sites of Zeolite Catalysts: Ab-Initio Calculations

The Journal of Physical Chemistry ◽

10.1021/j100063a006 ◽

1994 ◽

Vol 98 (12) ◽

pp. 3083-3085 ◽

Cited By ~ 59

Author(s):

Frank Haase ◽

Joachim Sauer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

1H Nmr ◽

Chemical Shifts ◽

Acid Sites ◽

Zeolite Catalysts ◽

Water Molecules ◽

Nmr Chemical Shifts

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ChemInform Abstract: CONFORMATIONAL ANALYSIS OF SOME TRANS-2-DECALONE SYSTEMS BY COMBINED MOLECULAR MECHANICS AND AB INITIO CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197745079 ◽

1977 ◽

Vol 8 (45) ◽

Author(s):

M. ASKARI ◽

N. S. OSTLUND ◽

L. SCHAEFER

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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ChemInform Abstract: STRUCTURE DETERMINATION OF GASEOUS NORBORNANE BY ELECTRON DIFFRACTION, MICROWAVE, RAMAN, AND INFRARED SPECTROSCOPY. MOLECULAR MECHANICS AND AB INITIO CALCULATIONS WITH COMPLETE GEOMETRY RELAXATION

Chemischer Informationsdienst ◽

10.1002/chin.198317065 ◽

1983 ◽

Vol 14 (17) ◽

Author(s):

L. DOMS ◽

L. VAN DEN ENDEN ◽

H. J. GEISE ◽

C. VAN ALSENOY

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Structure Determination ◽

Raman And Infrared Spectroscopy ◽

Abstract Structure

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Vibrational spectra and molecular mechanics and ab initio calculations for 1,3-dioxole. Confirmation of non-planarity

Journal of Molecular Structure ◽

10.1016/0022-2860(94)09004-9 ◽

1995 ◽

Vol 346 ◽

pp. 41-49 ◽

Cited By ~ 5

Author(s):

Enriqueta Cortez ◽

Jaan Laane

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Vibrational Spectra

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Out-of-plane deformation pathways of the R(X=)C-NR2 fragment present in amides, thioamides, amidines, enamines, and anilines. A concerted study making use of structural data, molecular mechanics, and ab initio calculations

The Journal of Physical Chemistry ◽

10.1021/j100153a025 ◽

1993 ◽

Vol 97 (51) ◽

pp. 13568-13574 ◽

Cited By ~ 20

Author(s):

Valeria Ferretti ◽

Valerio Bertolasi ◽

Paola Gilli ◽

Gastone Gilli

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Plane Deformation ◽

Structural Data ◽

Out Of Plane

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