Theoretical investigation of 3,5-dihydroxybenzylalcohol based dendrimer generations 1–5 using Molecular Mechanics (MM+) method and the PM3 Semi-Empirical Molecular Orbital Theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.12.022 ◽

2007 ◽

Vol 807 (1-3) ◽

pp. 101-107 ◽

Author(s):

Rami Hourani ◽

Ashok Kakkar ◽

M.A. Whitehead

Keyword(s):

Molecular Mechanics ◽

Molecular Orbital ◽

Theoretical Investigation ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

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Semi-empirical molecular orbital theory applied to the chromate(VI) ion

Coordination Chemistry Reviews ◽

10.1016/s0010-8545(00)80149-6 ◽

1966 ◽

Vol 1 (1-2) ◽

pp. 18-23 ◽

Author(s):

G. De Michelis ◽

L. Oleari ◽

L. Di Sipio

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

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Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786430903270668 ◽

2009 ◽

Vol 89 (34-36) ◽

pp. 3311-3332 ◽

Author(s):

J.A. Elliott ◽

Y. Shibuta ◽

D.J. Wales

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Metal Clusters ◽

Molecular Orbital Theory ◽

Transition Metal Clusters ◽

Global Minima ◽

Orbital Theory ◽

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The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexesElectronic supplementary information (ESI) available: Atomic electronic states used for the transition metal parameterisation. See http://www.rsc.org/suppdata/fd/b2/b211791f/

Faraday Discussions ◽

10.1039/b211791f ◽

2003 ◽

Vol 124 ◽

pp. 413 ◽

Author(s):

Matthias Mohr ◽

Jonathan P. McNamara ◽

Hong Wang ◽

Surendran A. Rajeev ◽

Jun Ge ◽

...

Keyword(s):

Transition Metal ◽

Molecular Orbital ◽

Electronic States ◽

Supplementary Information ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

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Structural and electronic properties of Sin, Sin−, and PSin−1 clusters (2⩽n⩽13): Theoretical investigation based on ab initio molecular orbital theory

The Journal of Chemical Physics ◽

10.1063/1.2244569 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074303 ◽

Author(s):

Sandeep Nigam ◽

Chiranjib Majumder ◽

S. K. Kulshreshtha

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Molecular Orbital ◽

Theoretical Investigation ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structural And Electronic Properties

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A virtual screening approach for electronic properties of conjugated organic materials using semi-empirical molecular orbital theory

Chemical Physics Letters ◽

10.1016/j.cplett.2010.09.049 ◽

2010 ◽

Vol 499 (4-6) ◽

pp. 263-267 ◽

Author(s):

Huyen T. Nguyen ◽

Thanh N. Truong

Keyword(s):

Virtual Screening ◽

Electronic Properties ◽

Molecular Orbital ◽

Organic Materials ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Screening Approach ◽

Conjugated Organic Materials ◽

Semi Empirical ◽

Virtual Screening Approach

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Structural and electronic properties of Si[sub n], Si[sub n]+], and AlSi[sub n−1] (n=2–13) clusters: Theoretical investigation based on ab initio molecular orbital theory

The Journal of Chemical Physics ◽

10.1063/1.1791591 ◽

2004 ◽

Vol 121 (16) ◽

pp. 7756 ◽

Author(s):

Sandeep Nigam ◽

Chiranjib Majumder ◽

S. K. Kulshreshtha

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Molecular Orbital ◽

Theoretical Investigation ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structural And Electronic Properties

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Semi-empirical self-consistent-field molecular-orbital theory of molecules

Journal of Molecular Structure ◽

10.1016/0022-2860(72)85205-0 ◽

1972 ◽

Vol 14 (3) ◽

pp. 474-475

Author(s):

H. T

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Semi-empirical molecular orbital theory. The one-centre quantities for the elements of the first and second transition series

Chemical Physics Letters ◽

10.1016/0009-2614(71)80486-4 ◽

1971 ◽

Vol 11 (3) ◽

pp. 287-289 ◽

Author(s):

L. Di Sipio ◽

E. Tondello ◽

G. De Michelis ◽

L. Oleari

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Transition Series ◽

The One ◽

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The evaluation of the one-centre integrals in the semi-empirical molecular orbital theory

Molecular Physics ◽

10.1080/00268976600100161 ◽

1966 ◽

Vol 10 (2) ◽

pp. 97-109 ◽

Author(s):

Luigi Oleari ◽

Lorenzo Di Sipio ◽

Gianni De Michelis

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

The One ◽

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STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

International Journal of Modern Physics C ◽

10.1142/s0129183106009503 ◽

2006 ◽

Vol 17 (07) ◽

pp. 967-974 ◽

Author(s):

ŞAKİR ERKOÇ ◽

FİLİZ KORKMAZ

Keyword(s):

Electronic Properties ◽

Molecular Orbital ◽

Ground State ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Structural And Electronic Properties ◽

Self Consistent ◽

Self Consistent Field ◽

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

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