The Joy of Molecular Modeling:
In Praise of Students

28 April 2001
Sioux Valley ACS

Arlen Viste

	Molecules
Modeling		Symmetry
	Students
Quantum Chemistry		Escher

Aimee Edwin

Molecular Modeling in
Medicinal Chemistry

Mentors: Arlen Viste and Gary Earl

Computational tools:
HyperChem

Augustana B.A. 1999

Medical School
University of Minnesota

Acetylcholinesterase, 2ACE

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	Steven Moeckly Multinuclear NMR ¹³C NMR and Quantum Chemistry Mentors: Arlen Viste and Gary Earl Computational tools: Gaussian 98W HyperChem Anasazi EFT-60 NMR Augustana B.A. 2000 Graduate school
Hexafluorophosphate ion PF₆^-	Multinuclear NMR of Na[PF₆](aq) ¹⁹F I=1/2 56.46 MHz ³¹P I=1/2 24.292 MHz

NaPF₆(aq) ¹⁹F NMR spectrum

NaPF₆(aq) ³¹P NMR spectrum

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Deanna Donohoue

Raman Spectroscopy and Quantum Chemistry
Methane Hydrates

Mentors: Arlen Viste and Gary Earl

Computational tools:
Gaussian 98W
HyperChem
Ocean Optics R2000 Raman Spectrometer

Augustana B.A. Dec 2000

Mission service at
Santo Tomas La Union, Guatemala

then Graduate school

If you need to download the free Chime plug-in first, click here.

CCl₄ animated vibrations include IR: 794 Raman: 770, 454, 312, 220

Left click on peak to observe vibrational mode.
To zoom-in click and drag, then click and drag again to zoom-out.

CCl₄

CCl₄ animated vibrations include IR: 794 Raman: 770, 454, 312, 220

Left click on peak to observe vibrational mode.
To zoom-in click and drag, then click and drag again to zoom-out

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Crystal Cunningham

The Iron - Nickel Hydrogenase

Mentors: Arlen Viste and Gary Earl

Computational tools:
Jaguar 4
SuSE Linux
HyperChem
gOpenMol

Augustana B.A. 2001

Medical School
University of North Dakota

The bridging hydrogen (a unique place for the hydrogen) moves
to eventually protonate the Sulfur ligand of the Nickel.

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Andrew Aspaas

MacGAMESS

Mentor: Arlen Viste

Computational tools:
MacGAMESS
MacMolPlt
Mac G4

Augustana B.A. 2001

Graduate School in Chemistry
University of Minnesota

NH3 HOMO
NH₃ HOMO

NH3 Molecular Electrostatic Potential
NH₃ Molecular Electrostatic Potential

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	Kari Lunder Computational Chemistry of the Porphyrin Ring [O₃PSO₃]^3- and Related Ions Mentor: Arlen Viste Computational tools: Jaguar 4 SuSE Linux Gaussian 98W HyperChem gOpenMol Augustana B.A. 2001 Graduate School in Chemistry Pennsylvania State University
Iron porphyrin	Iron porphyrin electron density with electrostatic potential
Fe(porph)O₂ LUMO Note resemblance to O₂ HOMO	Fe(Porph) LUMO

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Teresa McConville

Introductory Band Structure Calculations

Mentor: Arlen Viste

Computational tools:
BICON-CEDiT
HyperChem
gOpenMol

USD B.A., M.A.
Augustana B.A. 2001

Graphite 2D layer band structure

Starch-iodine complex
modeled in HyperChem and gOpenMol

Uniform I3 chain band structure
Peirls distortion is expected to open band gap

Uniform I3 chain
Corresponding density of states (DOS)
and crystal orbital overlap (COOP)

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Per Haakon Thane-Nielsen

Implementing and Exploring WebMO as a Web-Based Undergraduate Quantum Chemistry Environment

Mentor: Arlen Viste

Computational tools:
WebMO
GAMESS
Gaussian 94
Unix (Aix 4.3)
Molekel

Augustana B.A. 2001

Professional career goal:
Computer Science

Allene IR spectrum from Gaussian 94
Allene H₂C=C=CH₂ IR spectrum
calculated by Gaussian 94 in WebMO

Allene calculated 2214 cm-1 normal mode
Allene H₂C=C=CH₂ normal mode
calculated at 2214 cm^-1 by Gaussian 94
in WebMO

Allene density with electrostatic potential
Allene H₂C=C=CH₂ electron density with electrostatic potential
displayed by Molekel from WebMO
Gaussian 94 output file