Prof.dr. Vasile CHIS
Suport pentru cursuri


1. Informatica pentru fizicieni (an I)
 
        
    Curs 1    Curs 4    Curs 7    Curs 10    Curs 13
           
Curs 2    Curs 5    Curs 8    Curs 11    Curs 14
           
Curs 3    Curs 6    Curs 9   
Curs 12

            Intrebari si exercitii
  
           Grafica cu DevC++

   Utilizarea calculatorului - bibliografie (an I, sem.I)


2. Fizica moleculei (an III)


Curs 1          Curs 8
Curs 2          Curs 9
Curs 3          Curs 10
Curs 4          Curs 11
Curs 5          Curs 12
Curs 6          Curs 13
Curs 7          Curs 14
 

3. Molecular structure and properties calculations (Master)

Lecture Notes    Paper projects
Seminar.ppt         Questions and problems
course0.pdf 
course1.pdf          
lab1
course2.pdf         
course3.pdf           
course4.pdf
course5.pdf
course6.pdf

course7.pdf           
course8.pdf
UV_Vis.pdf
IR_Raman.pdf
NMR_ESR.pdf

Bibliography

Books
1.  A.R. Leach, Molecular Modelling - Principles and Applications, Prentice Hall, 2001

22  3. W.J. Hehre, L.Radom, P.v.R.Schleyer, J.A.Pople, Ab Initio Molecular Orbital Theory, John Willey & Sons, New York, 1986

4. 3. F. Jensen, Introduction to Computational Chemistry, John Wiley and Sons, New York, 2001.
4. D.C. Young, Computational Chemistry, John Wiley and Sons, 2001

5.  5. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry; Introduction to Advanced Electronic Structure Theory, McGraw-Hill Publishing Company, New York, 1989

7.  6. R.G. Parr, W.Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989

8.  7. C. J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons (2002)

9.  8. J.B. Foresman, A. Frisch, Exploring Chemistry With Electronic Structure Methods, 3rd edition, Gaussian Inc, Wallingford, CT USA, 2015

 

Gaussian and GaussView References
A. Frisch, Gaussian 09W Reference,
http://www.gaussian.com/g_tech/g_ur/g09w_ref_toc.htm
J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, 3rd edition, 2015, http://expchem3.com/      (http://www.gaussian.com/g_pix/e3_cover.jpg)

Æleen Frisch, Hrant P. Hratchian, Roy D. Dennington II, Todd A. Keith, John Millam, GaussView reference,
http://www.gaussian.com/g_tech/gv5ref.htm (http://www.gaussian.com/g_dl/gv5ref_nav.pdf.zip)

Web resources:
A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry by  P. Echenique and J.L. Alonso
Quantum Chemistry-Computational Chemistry by D. Sherrill
Basic principles and Hartree-Fock theory by B.C. Hoffman
Orbital Functionals in DFT by E.K.U. Gross
Dichte-Funktional Theorie in der Chemie by M.Hoffman
Jan Labanowski's Basis Set Document
P.M.W. Gill, DFT, HF and the SCF, https://rsc.anu.edu.au/~pgill/papers/066ECC.pdf

Papers
W.Kohn, Nobel Lecture: Electronic structure of matter—wave functions and density functionals, Rev. Mod. Phys., 71, 1253-1266 (1999)
Density Functional Theory of Electronic Structure, W.Kohn, A.D.Becke, R.G.Parr, J.Phys.Chem., 100,12974-12980, (1996)
Conceptual Density Functional Theory, P. Geerlings, F. De Proft, W. Langenaeker, Chem. Rev., 103, 1793-1873, (2003)


4. Simetrie moleculara si aplicatii (curs optional, an III F, FT, FM, CF)

Simetrie moleculara


Laboratoare si seminarii

Orbitali (atomici, moleculari, hibrizi)The Orbitron is ©2002 Mark Winter (University of Sheffield)


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