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.

T. DARDEN; J. D. MCKINNEY; K. GOTTSCHALK; A. T. MAYNARD; L. G. PEDERSEN

doi:10.1002/chin.198620054

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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A theoretical study of the minimum energy structures of diethystilbestrol and its analogs by molecular mechanics (MM2P), MNDO, and ab initio calculations

Journal of the American Chemical Society ◽

10.1021/ja00262a004 ◽

1986 ◽

Vol 108 (2) ◽

pp. 207-211 ◽

Cited By ~ 8

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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Synthesis, spectroscopy, electrochemistry and thermal study of vanadyl tridentate Schiff base complexes: theoretical study of the structures of compounds by ab initio calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-012-0165-5 ◽

2012 ◽

Vol 10 (2) ◽

pp. 347-355 ◽

Cited By ~ 5

Author(s):

Ali Hossein Kianfar ◽

Sanam Asl Khademi ◽

Roghaye Hashemi Fath ◽

Mahmoud Roushani ◽

Mojtaba Shamsipur

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Thermal Study ◽

Schiff Base Complexes ◽

Tridentate Schiff Base

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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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Theoretical Study of Dinitrogen Activation in Dinuclear V(II) and V(III) Hexacoordinated Complexes: Ab Initio Calculations on Various Model Compounds

Inorganic Chemistry ◽

10.1021/ic00117a007 ◽

1995 ◽

Vol 34 (13) ◽

pp. 3410-3417 ◽

Cited By ~ 6

Author(s):

Nazzareno Re ◽

Marzio Rosi ◽

Antonio Sgamellotti ◽

Carlo Floriani

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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ChemInform Abstract: Theoretical Study on the Coordination of Dinitrogen and Related Molecules to Nickel(0): “ab initio” Calculations on the Model Compounds (Ni(PH3)2(N2)), (Ni(PH3)2(N2CH2)), and (Ni(PH3)2(N2H2)).

ChemInform ◽

10.1002/chin.198915001 ◽

1989 ◽

Vol 20 (15) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI ◽

L. S. CEDERBAUM

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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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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Theoretical study of structures, energetics, and electronic properties of small urea clusters by ab initio calculations

Journal of Inorganic Biochemistry ◽

10.1016/s0162-0134(97)80313-3 ◽

1997 ◽

Vol 67 (1-4) ◽

pp. 453

Author(s):

R.V. Belosludov ◽

Zhi-Qiang Li ◽

Yoshiyuki Kawazoe

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Properties ◽

Theoretical Study

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Experimental and theoretical study of thermodynamic excess properties of associating liquid alkanol+4-picoline mixtures based on quantum mechanical ab initio calculations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2007.02.001 ◽

2007 ◽

Vol 136 (1-2) ◽

pp. 94-103 ◽

Cited By ~ 10

Author(s):

Eckard Bich ◽

Marzena Dzida ◽

Tatiana Vasiltsova ◽

Andreas Heintz

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Excess Properties ◽

Quantum Mechanical ◽

Thermodynamic Excess Properties ◽

Thermodynamic Excess

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Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

Frontiers of Chemistry in China ◽

10.1007/s11458-011-0259-0 ◽

2011 ◽

Vol 6 (4) ◽

pp. 287-299 ◽

Cited By ~ 2

Author(s):

Chunyang Yu ◽

Lidong Gong ◽

Zhongzhi Yang

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Molecular Mechanics ◽

Theoretical Study ◽

Ab Initio Method ◽

Electronegativity Equalization ◽

Electronegativity Equalization Method ◽

Atom Bond ◽

Equalization Method

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