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Articles (8)

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1-8 of 8 results for Hartree-Fock/6–31G*

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Select article: Diels-Alder Adducts of 3,6-Dibromophencyclone with Symmetrical 1,4-Disubstituted- Cis -2-Butenes: Comparisons with the Adduct of Phencyclone and N-Benzylmaleimide,and One-Dimensional and Two-Dimensional Nuclear Magnetic Resonance Studies and Ab Initio Structure Calculations

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Research article

First published 2005-3

Diels-Alder Adducts of 3,6-Dibromophencyclone with Symmetrical 1,4-Disubstituted- Cis -2-Butenes: Comparisons with the Adduct of Phencyclone and N-Benzylmaleimide,and One-Dimensional and Two-Dimensional Nuclear Magnetic Resonance Studies and Ab Initio Structure Calculations

Kerstin Rosmarion, Robert Tokhunts, Robert Rothchild

Applied Spectroscopy

Select article: Diels-Alder Adducts of 3,6-Dibromophencyclone with Short-Chain N- n -Alkylmaleimides: 1 H and 13 C Nuclear Magnetic Resonance Studies of Hindered Rotations and Magnetic Anisotropy,and Ab Initio Calculations for Optimized Structures

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Research article

First published 2005-3

Diels-Alder Adducts of 3,6-Dibromophencyclone with Short-Chain N- n -Alkylmaleimides: 1 H and 13 C Nuclear Magnetic Resonance Studies of Hindered Rotations and Magnetic Anisotropy,and Ab Initio Calculations for Optimized Structures

Kerstin Rosmarion, Robert Rothchild

Applied Spectroscopy

Select article: Essential oil Composition of Dendropanax Gonatopodus from Monteverde,Costa Rica. An ab Initio Examination of Aromadendrane Sesquiterpenoids

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Research article

First published 2008-9

Essential oil Composition of Dendropanax Gonatopodus from Monteverde,Costa Rica. An ab Initio Examination of Aromadendrane Sesquiterpenoids

William N. Setzer

Natural Product Communications

Select article: The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural,electronic,and non-linear optic and spectroscopic properties

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Research article

First published 2019-11

The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural,electronic,and non-linear optic and spectroscopic properties

Goncagül Serdaroğlu, Nesimi Uludağ

Journal of Chemical Research

Select article: Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

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Research article

First published 2009-4

Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Mariam R. Abdallah, Muhammad A. Hasan, Mohamed I. Zaki

Adsorption Science & Technology

Select article: Molecular Spectra and Molecular Organization in Thin Solid Films of Bis(Neopentylimido) Perylene

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First published 2002-6

Molecular Spectra and Molecular Organization in Thin Solid Films of Bis(Neopentylimido) Perylene

T. Del Caño, J. Duff, R. Aroca

Applied Spectroscopy

Select article: First hyperpolarizability of donor-acceptor substituted aromatic backbone molecular systems: Effect of dihedral angle and excitation energy

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First published 2008-7

First hyperpolarizability of donor-acceptor substituted aromatic backbone molecular systems: Effect of dihedral angle and excitation energy

Diksha Makwani, R. Vijaya

Journal of Computational Methods in Sciences and Engineering

Select article: 1 H and 13 C Nuclear Magnetic Resonance Studies of the Hindered Phencyclone Adducts of Some Smaller Branched N-Alkyl Maleimides: Rigorous Aryl Proton Assignments with High-Resolution Two-Dimensional (COSY45) Spectroscopy,and Anisotropic Shielding Effects and Ab Initio Geometry Optimizations

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Research article

First published 2005-3

1 H and 13 C Nuclear Magnetic Resonance Studies of the Hindered Phencyclone Adducts of Some Smaller Branched N-Alkyl Maleimides: Rigorous Aryl Proton Assignments with High-Resolution Two-Dimensional (COSY45) Spectroscopy,and Anisotropic Shielding Effects and Ab Initio Geometry Optimizations

Ronald Callahan, Ron Prip, Navroz Shariff [...]

Applied Spectroscopy

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