Chemistry 145/245: Applications of
Computational Chemistry
Fall 2011
Tuesdays 5:30 8:00 PM
Sequoia Hall 456
Benjamin Gherman
Office Hours: Mondays, 2:00 PM 3:30 PM
(and by appointment, made 24 hrs ahead)
E-mail: ghermanb@csus.edu
Office: Sequoia
Hall 416-C
Announcements
ุ
6/7/11: The course textbook is Essentials of
Computational Chemistry, 2nd edition, by Cramer (ISBN:
0-470-09182-7).
ุ
6/7/11: A tentative course syllabus is now available
(syllabus PDF).
Course Information
ุ
Syllabus (click here for PDF version)
ุ
Powerpoint content from
lectures, listed by day.
ุ
Handouts from lectures, listed by day.
Resources from Spartan 08
ุ
A Guide to Molecular Mechanics and
Quantum Chemical Calculations
ุ
Spartan 08 Tutorial and Users
Guide
In-Class Exercises
ุ
In-class exercise 1 (assignment PDF) due by Tuesday,
9/6/11
ุ
In-class exercise 2 (assignment PDF) due by Tuesday, 9/13/11
ุ
In-class exercise 3 (assignment PDF) due by Tuesday,
9/20/11
(solutions PDF, Excel spreadsheet)
ุ
In-class exercise 4 (assignment PDF) due by Tuesday,
9/27/11
ุ
In-class exercise 5 (assignment PDF) due by Tuesday,
10/4/11
ุ
In-class exercise 6 (assignment PDF) due by Tuesday,
10/11/11
ุ
In-class exercise 7 (assignment PDF) due by Tuesday,
10/18/11
ุ
In-class exercise 8 (assignment PDF) due by Tuesday,
11/1/11
ุ
In-class exercise 9 (assignment PDF) due by Tuesday,
11/22/11
ุ
In-class exercise 10 (assignment PDF) due by Tuesday,
11/29/11
(solutions PDF, Excel spreadsheet)
Homework Assignments
ุ
Homework 1a (assignment PDF) due Tuesday,
9/13/11
ุ
Homework 1b (assignment PDF) due Tuesday,
9/20/11
ุ
Homework 2a (assignment PDF) due Tuesday,
10/11/11
ุ
Homework 2b (assignment PDF) due Tuesday,
10/4/11
ุ
Homework 3 (assignment PDF) due Tuesday, 11/8/11
ุ
Homework 4 (assignment PDF) due Tuesday,
11/29/11
Readings (to be completed prior to the class session)
ุ
Reading for quiz #1 on
Tuesday, 9/13/11 - J. Phys. Chem. A, 2004, 108, 621-627
o
quiz #1 PDF; quiz #1 answers PDF
ุ
Reading for quiz #2 on
Tuesday, 10/4/11 - J. Am. Chem. Soc., 1996, 118, 8920-8924
o
quiz #2 PDF; quiz #2 answers PDF
ุ
Reading for quiz #3 on
Tuesday, 11/8/11 - Phys. Chem. Chem. Phys., 2005, 7, 2701-2705
o
quiz #3 PDF; quiz #3 answers PDF
ุ
Reading for quiz #4 on
Tuesday, 11/29/11 - J. Org. Chem., 2003, 68, 6375-6386
o
quiz #4 PDF; quiz #4 answers PDF
ุ
Additional reading for
Tuesday, 9/13/11 New
supercomputer enables MD calculations on proteins
ุ
For Tuesday 11/1/11 - J. Phys. Chem. A, 2004, 108, 5479-5483
ุ
For Tuesday 11/15/11 J. Phys. Chem. A, 2006, 110, 2493-2499
ุ
For Tuesday 11/22/11 J. Chem. Theory Comput., 2006, 2, 1085-1092
ุ
Additional reading for
Tuesday 11/29/11 - J. Am. Chem. Soc., 2004, 126, 7652-7664 and J. Am. Chem. Soc., 2005, 127, 1025-1037
Additional Interesting Reading (not
required, but recommended)
ุ
MMFF94 force field
- J.
Comp. Chem., 1996, 17, 490-519.
ุ
C&E News, June 30,
2008 - Battle of the Functionals
ุ
Popularity poll density
functionals 2010
ุ
Perspective articles on
computational chemistry and density functional theory.
ุ
A good review of
density functional theory: Phys. Chem.
Chem. Phys., 2009, 11, 10757-10816.
ุ
Two good reviews of
QM/MM: Angew. Chem. Int. Ed., 2009, 48, 1198-1229 and Top. Curr.
Chem., 2007, 268, 173-290.
Related Resources
ุ
Vibrational frequency
scale factors: from the CCCBDB and from the Truhlar group
at UMN
ุ
NMR chemical shift
linear regression correction parameters:
from CHESHIRE
Exams
ุ
Mid-term Exam (Exam, Solutions) on Tuesday, 10/25/11
o Practice exam
and practice exam
solutions.
ุ
Final Exam - Tuesday, 12/13/11 5:15p.m.-7:15p.m.
Final Project (Chem 245 only)
ุ
Paper and oral
presentation (assignment PDF) due Tuesday, 12/6/11
