O2

A Viste Home page

Chem Home page

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Aimee Edwin

Steve Moeckly

Deanna Donohoue

Crystal Cunningham

Andrew Aspaas

Kari Lunder Stone

Teresa McConville

Per Haakon
Thrane-Nielsen

Mark Helberg

April Bobbie

Bill Delfs

Rosina Hendrickson

Ethan Englund

Acknowledgments


Recent
Undergraduate Student-Faculty Research
Activity

Students of
Arlen Viste and Gary Earl


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If you need to download Chime first, click here.

Aimee Edwin

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
MD/PhD program

Acetylcholinesterase
Acetylcholinesterase, 2ACE

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Steven Moeckly

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

[PF6]- ion
Hexafluorophosphate ion
PF6-

Multinuclear NMR of Na[PF6](aq)

19F   I=1/2   56.46 MHz

31P   I=1/2  24.292 MHz

NaPF6 19F sNMR spectrum
NaPF6(aq)  19F NMR spectrum
NaPF6(aq) 31P NMR spectrum
NaPF6(aq)  31P NMR spectrum

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Deanna Donohoue

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

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

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

Kari Lunder Stone

Computational Chemistry
of the Porphyrin Ring

[O3PSO3]3- and Related Ions
Poster Presentation at the
Finnish Symposium on Quantum Chemistry
June 2001

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

Iron porphyrin density with electrostatic potential
Iron porphyrin electron density
with electrostatic potential

Fe(porph)O2 LUMO
Fe(porph)O2 LUMO
Note resemblance to O2 HOMO

Fe(porph) LUMO
Fe(Porph) LUMO

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Teresa McConville

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
Graphite 2D layer band structure


Starch-iodine complex
modeled in HyperChem and gOpenMol

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

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

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Per Haakon Thrane-Nielsen 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

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Mark Helberg

Mark Helberg

Spectroscopy and
Quantum Chemistry

Summer 2001

Mentors: Arlen Viste and Gary Earl

Computational tools:
WebMO
Gaussian 94
Unix (Aix 4.3)

Augustana Class of 2002

April Bobbie

April Bobbie

Emf, Free Energy, pH,
and Graphical Representation

Spring 2002

Mentor: Arlen Viste

Augustana B.A. 2002

Bill Delfs

Bill Delfs

ADF Implementation

Interim and Spring 2002

Mentor: Arlen Viste

Computational tools:
ADF
Gaussian 98

Augustana B.A. 2002

Chemical Engineering
University of Minnesota

Pt Complex


Rosina Hendrickson

Rosina Barbara Flasch Hendrickson

Phamaceuticals, Binding Sites, and Pharmacological Effect

Interim and Spring 2002

Mentor: Arlen Viste

Computational tools:

HyperChem

Augustana B.A. 2002


Ethan Englund

Ethan Englund

Computational Host-Guest Chemistry

Summer 2001, Spring 2002

Mentors: Jetty Duffy-Matzner and Arlen Viste

Computational tools:

CAChe
Jaguar 4.1
Spartan
Mandrake Linux
Gaussian 98W
HyperChem
gOpenMol

Augustana B.A. 2002

Graduate School in Chemistry
Northwestern University

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Acknowledgments

Support from the Augustana Bush Faculty Development Grant during Summer 2001 is gratefully acknowledged. The leadership of Sharon Gray has been very helpful, in organizing and encouraging a Cell Group concerned with developing web pages related to student-faculty research. This web page is one example. To see the umbrella page for the Cell Group, click here.

In like manner, we deeply appreciate the support and encouragement of Augustana College, the Department of Chemistry, colleagues, and funding sources for computer hardware and software and chemical instrumentation. This includes the Roland Wright Chemistry Endowment, the National Science Foundation, and other donors. The excellent work of the Information Systems staff is also key to any endeavor such as this.

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