by Nikolai Shokhirev

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GENERAL REMARKS

PROGRAMS

Programs for Download

Download format:
           - zipped directory; does not require installation/un-installation (see below for details).
           - installation program; Un-installation: go to "My Computer" then "Control Panel" then to "Add/Remove Programs".
           [ ] - zipped installation program;
           - help file only; You can open the help by double-clicking on  cmh-file in your download directory.
           - pdf help file only; - web page.
  Program OS Status Information
Test Random. v.2.0 (2008.03.31). Stochastic Labs Pseudorandom numbers. (242 770 bytes) Theory
NVS Stochastic Labs Simulation program. v.0.7 (2008.03.02). (344 280 bytes) Theory
NVS Black-Scholes option pricing. v.0.9 (2008.02.28). (320 536 bytes) Theory
NVS Binomial option pricing. v.0.5 (2008.02.28). (302 212bytes) Theory
SequenceTransform - Simple gene sequence translation tool. v.2.2 (2005.09.09) It is used in Bioinformatics tutorial. v.2.2 (2008.01.06) - added calculation of protein Hydrophobicity. (235 891 bytes) Theory
Stat analysis - Multivariate correlations, Principal component analysis. v.0.9 (2005.08.22). Code is here. (436 579 bytes) Theory
SciCalculator - Scientific calculator and plotting v 1.3  (2007.08.06). The program accepts expressions in the Pascal and C format, plots several functions from a list and saves the calculated values in a file. Help is out of date!  (499 377  bytes)
(695 066  bytes)
Screenshot
Correlations - Calculates correlations between multiple parameters for several experiments / systems v.2.1 (2005.08.21) (426 938 bytes)
(625 227 bytes)
Theory
pdbTransform - Transformation of coordinated so that the average porphyrin ring is situated in the XY coordinate plane. The surface that fits the ring atom positions is displayed as a contour map. v.3.2. (2011.03.03). ( 1 038 676 bytes)
(1 170 888 bytes)
(254 355 bytes)
SpecElec - Spectroelectrochemistry data reader for the Lambda 19 spectrometer
by R. E. Berry and N. V. Shokhirev. (2005.08.29)
(461 714 bytes)
(648 473 bytes)
Manual only
(67 624 bytes)
TDFw - NMR Line Temperature Dependence Fitting v.3; 2004.01.15.
TDFwG  v. 2- uses the comma as a decimal separator: (0.8 MB)
(815 646 bytes)
  Manual
(430 KB)
ElectrochemicalFit  v 4; (2004.12.12). (529 279 bytes) Theory
ShiftPatterns - Heme methyl shift patterns. v.3  (2011.03.03) (1 212 416 bytes)
(1 093 526 bytes) 
Manual 
Quantum Rotator v 1.5 Complex Jacobi algorithm (2003.03.11) (513 339 bytes) (135 756 bytes)
MPorphW - Porphyrin Hückel MO calculations (v. 3.2, 2009.09.08) (659 591 bytes) Theory
Quantum Rotator v 2.0 (2003)
New efficient algorithm, Dimension ~ 103
 Temporary unavailable Theory
  Programs for the 3-level g-Tensor model   aaaaaaaaaaaaaaaaaa  aaaaaaaaaaaaa
gFit3Level. - Visual fitting of the experimental g-values in the three-level model
   v.3.3 (2005.09.01)
  (2 755 534 bytes)
(2 116 080 bytes)
[ ] (2 092 839 bytes)
 Theory
Help
(290 561 bytes)
gSurface - interactive display of g-Tensor and Energy surfaces
in the 3-level model (2003)
(520 KB) 
(1.1 MB)    
 Manual
  2D NMR with chemical exchange      
TwoSiteExchange of NMR lines(ZIP 220 KB) (2000) NMR Tutorial 
TwoLines1D NMR (ZIP 200 KB) (2001) NMR Tutorial 
TwoLineNMR (ZIP 245 KB) (2001) NMR Tutorial 
   Programs for the 3-level g-Tensor model (Old)      
TaylorABC,  (2003)   Theory
TaylorABC2 - Taylor's one-hole g-tensor model (2003) Theory
  gXYXZYZ - thee-level model (2003) Theory
Taylor - inverse three-level problem (2003) Theory
gProcess, gProcessFile, gProcessViewer
- Oosterhuis-Lang processing (2003)
Theory
   CF, EPR, CIDNP      
  CFSOCI1 for Windows (ZIP 280 KB) (2002) Theory
  PairSim for Windows (ZIP 1 550 KB) (2002) Theory
  CIDNP-High (for Windows) (2003)  In preparation Theory
    Download Theory

Zipped directory:
 No Installation - just download ( ), unpack and run by clicking the program file or make a shortcut (see "How to make a shortcut") *)
 No Un-installation - just delete and forget

DOS Archive

Programs for Download
# Program OS Date Status Information
 1. MPORPH for DOS
and Instruction(81K)
MS DOS  1999  Download Description MPORPH
 2. TDF for DOS, Instruction and Examples (71K) MS DOS 1999 Download Description TDF
 3. CFSOCI for DOS (65K)  MS DOS  1999 Download Description CFSOCI
 4. ChemEx MS DOS 1999  In preparation  Description ChemEx
5. CIDNP-High MS DOS 1999  In preparation Description CIDNP-High


Electrochemical Fit

REFERENCES

Models of the Cytochromes. The Redox Properties and Thermodynamic Stabilities of Complexes of Hindered Iron(III) and Iron(II) Tetraphenylporphyrinates with Substituted Pyridines and Imidazoles, Nesset, M. J. M.; Shokhirev, N. V.; Enemark, P. D.; Jacobson, S. E.; Walker,F. A. Inorg. Chem. 1996, 35,5188-5200.



  N.V.Shokhirev. MPORPH (for DOS):
   Calculations of the electronic structure and spin density distribution in porphyrin complexes.
University of Arizona, Tucson, 1993-94
.

The program implements a simple Hückel method for pi-electron system of porphyrin complexes. d-pi orbits and electrons of transition-metal complexes are taken into account. The d-orbitals connect pi-electron systems of axial ligands and porphyrin ring.

Comment. The program can be used for education in the following areas: REFERENCES

H.Tan, U.Simonis, N.V.Shokhirev, F.A.Walker. Substituent effects on the orbital preferred for electron spin delocalization in two paramagnetic low-spin iron(III) porphyrins: mapping the spin density distribution at the pyrrole positions by 1H COSY and NOESY techniques. J.Am.Chem.Soc. v.116, p.5784, 1994.

More publications ...

Graphic package developed by E.B.Krissinel' and N.V.Shokhirev

  N.V.Shokhirev, F.A.Walker. TDFw
    Processing of temperature dependence of paramarnetic NMR shifts.
University of Arizona, Tucson, 1999.

Windows version of the program TDF described below.

  N.V.Shokhirev, F.A.Walker. TDF for DOS:
   Processing of temperature dependence of paramarnetic NMR shifts.
University of Arizona, Tucson, 1995.

Two-level temperature-dependence fitting of NMR lines.
fn = (1/T) {w1 F1n + w2 F2n exp[-E21/T]}/
               {w1 + w2 exp[-E21/T]}
where
fn - Position (Chemical shift) of line n       
Fi n - Curie factor of line n and level i       
wi - Weight (Multiplicity) of level i          
E21 = E2 - E1 - Energy gap between levels
Shifts vs. Inverse temperature

REFERENCES

N.V.Shokhirev and F.A.Walker. Analysis of the temperature dependence of the 1H contact shifts in low-spin Fe(III) model hemes and heme proteins: explanation of"Curie" and "anti-Curie" behavior within the same molecule. J.Phys.Chem., v.99, p.17795-17804, 1995.

More publications ...

Graphic package developed by E.B.Krissinel' and N.V.Shokhirev



  N.V.Shokhirev. CFCISO (for DOS) :
   The program for ab initio - level MO CI calculations of g-tensors and dipolar paramagnetic NMR shifts.
University of Arizona, Tucson, 1997
.

  N.V.Shokhirev. CFCISO1 for Windows :
   The program for 1-electron MO CI calculations of g-tensors and dipolar paramagnetic NMR shifts.
University of Arizona, Tucson, 1999
.

Comment. The program can be used for education in the following areas:

  N.V.Shokhirev. ChemEx :
   Processing of 2D-NMR measurements, extracting of chemical exchange rate constants.
University of Arizona, Tucson, 1995.

References
  1. N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam, C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III) tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of rate constant from 1H EXSY cross-peak intensities. J.Phys.Chem.A, v.101, p.2778-2786, 1997.

  N.V.Shokhirev, A.Raitsimring. PAIRSIM:
    The program for simulation of EPR spectra of radical pairs with arbitrary g-tensors, dipole and exchange interaction.
University of Arizona, Tucson, 1993-94.


References

1. Raitsimring A.M., Basu P., Shokhirev N.V., Enemark J.H.
EPR Studies of Weakly Coupled Oxomolybdenum(V) and Low-Spin Iron(Iii) Porphyrin Centers
Applied Magnetic Resonance. 9: (2) 173-192 1995



  N.V.Shokhirev, L.N.Krasnoperov. ROTATOR:
    The program for calculation of energies and wave functions of hindered rotator
University of Arizona, Tucson, 1999.

Purpose: Solution of the Schroedinger Equation
(1/2) d2W(x)/dx2 + U(x)*W(x) = E*W(x)

References

1. T.H.Lay, L.N.Krasnoperov, C.A.Venanzi, J.W.Bozzelli, and N.V.Shokhirev.
Ab initio Study of a-Chlorinated Ethyl Hydroperoxides, CH3CH2OOH, CH3CHClOOH and CH3CCl2OOH: Conformational Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic Properties.
J.Phys.Chem., v.100, p.8240-8249, 1996.



  N.V.Shokhirev. CIDNP-High:
    The program for calculation of Chemically Induced Dynamic Nuclear Polarization in radical pair recombination reactions.

Institute of Chemical Kinetics and Combustion, Novosibirsk,
University of Arizona, Tucson, 1994-95.

References
  1. N.V.Shokhirev, A.A.Zharikov and E.B.Krissinel'. Analytical treatment of magnetic field effects in contact geminate recombination of radical ion pairs in solutions of arbitrary polarity. J.Chem.Phys. v.99, p.2643-2653, 1993.
  2. A.A.Zharikov and N.V.Shokhirev. The influence of solvent polarity and viscosity on magnetic effects in geminate recombination. Balance approximation. Z.Phys.Chem. v.177, p.37-61, 1992.
  3. A.I.Kruppa, M.B.Taraban, N.V.Shokhirev, S.A.Svarovsky, T.V.Leshina. CIDNP: Calculation and experiment. Chem.Phys.Lett., v.258, p.316-322, 1996.
  4. N.V.Shokhirev and E.B.Krissinel. Simple analytical approach to the description of flash-CIDNP formation for Ion-Radicals. Chem.Phys.Lett.v.236, p.247-252, 1995.

Rule

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Please e-mail me at nikolai@shokhirev.com