List of Publications

Editorial: Books & Journal Issues:

1. Computational Materials Science, 2003, v.28, No.2, Eds. J. Greer, A. Korkin, J. Labanowski.

2. Microelectronic Engineering, 2003, v. 69, No 2-4, Eds. B. Aronzon, A. Demkov, K. Golant, J. Greer, E. Gusev, A. Korkin, J. Labanowski, D. Resnick.

3. Nano and Giga Challenges in Microelectronics, Eds, J. Greer, A. Korkin, J. Labanowski. Elsevier, Amsterdam , 2003.

4. Computational Materials Science, 2005, v. 33, No 1-3, Eds. A. Esteve, M. Djafari-Rouhani, J. Greer, A. Korkin.

5. Microelectronic Engineering, 2005, v. 81, No 2-4, Eds. A. Korkin, A. Burian, J. Labanowski, S. Luryi, N. Perov, M. Shur, M. Szymonski.

6. International Journal of Nanotechnology, v. 2, No. 3-4, 2005, Eds. A. Korkin, J. Labanowski, A. Volinsky

7. Nanotechnology for Electronic Materials and Devices (Nanostructure Science and Technology series), Eds, E. Gusev, A. Korkin, J. Labanowski, S. Luryi, Springer, N-Y, 2006.

8. Combinatorial Methods and Informatics in Materials Science, MRS Symposium Proceedings, vol. 894, 2006. Eds. M.J. Fasolka, Qi Wang, R. A. Potyrailo, T. Chikyow, U.S. Schubert, A. Korkin.

9. Special Issue: Design and Function of Molecular and BioEelectronic Devices, Nanotechnology, 2007, v.18, No 42, Eds. S. Goodnick, A. Korkin, T. Naito, N. Peyghambarian.

10. Special Issue: Papers Selected from NGC2007 Conference Solid State Electronics, 2007, v.51, No 10, Eds. P. Krstuc, E. Forzani, NJ Tao, A. Korkin.

11. Nanoelectronics and Photonics: From Atoms to Materials, Devices, and System Architecture, Springer, Berlin, (in press) Eds. A. Korkin, F. Rosei

12. Nanotechnology, Eds, S. Goodnick, A. Korkin , P. Krstic, P. Mascher, J.Preston, and A. Zaslavsky, v. 21, No. 13, 2010.

13. Nano Scale Reseach Letters, Eds. A. Korkin, P. Krstic, Z. Miskovic, H. Yu and I. Zhitomirsky, v. 5, No. 3, 2010.

14. Nanotechnology for electronics, photonics, sensing and renewable energy applications, Eds, A. Korkin, P. Krstic, and J. Wells, Springer (in press).

Contributions in Books & Proceedings:

1. Korkin, A.A. Theoretical Models for "Unusual" Coordination at Silicon. In Chem. Technol. Silicon Tin, Proc. Asian Network Anal. Inorg. Chem. Int. Conf. Silicon Tin, 1st, Eds, Kumar Das, V.G.; Ng, Seik Weng; Gielen, M., Oxford Univ. Press: Oxford, UK, 1992, 459-469.

2. Bartlett, R.J.; Nooijen, M.; Gwaltney, S.; Korkin, A.A. New Methods for Excited States. In Proceedings of the High Energy Density Matter (HEDM) Contractors’ Conference Held in 1-3 June 1997 in Chantilly, VA. Adwards Air Force Base, 1998, pp. 37-42.

3. Tanpipat, N.; Andzelm, J.; Delley, B.; Korkin, A.A.; Demkov, A. Atomistic Modeling of Chemical Vapor Deposition: NO on the Si(001) (2x1) Reconstructed Surface. Proceedings of the Fifteenth International Symposium on Chemical Vapor Deposition. The Electrochemical Society, Inc., Pennington, NJ, 2000-13.

4. Siodmiak, M.; Frenking, G.; Korkin, A. Theoretical ab initio Study of TiCl4 Ammonolysis: Gas Phase Reactions of TiN Chemical Vapor Deposition. In Highlights in Computational Chemistry, Springer Verlag, 2001, p. 413.

5. Gutowski, M.; Jaffe, J.E.; Chun-Li Liu; Stoker, M.; Korkin, A.; Veteran, J.L.; O'Meara, D.L.; Misra, V.; Ho, P.S. Oxides, silicides, and silicates of zirconium and hafnium; density functional theory study Mater. Res. Soc. Proceedings, 2002, 716, 267-272.

6. Bagatur’yants A.; Korkin, A.; Novoselov, K.; Savchenko, L.; Umanski, S. Integrated Approach to Atomistic Simulation of Film Deposition Processes. In COMPUTATIONAL MATERIALS SCIENCE, Eds, C.R.A Catlow, E. Kototmin, IOS Press, Amsterdam, 2003, pp. 388-418.

7. Bagatur’yants, A.A.; Minushev, A.Kh.; Novoselov, K.P.; Safonov, A.A.; Umanski, S. Ya.; Vladimirov, A.S.; Korkin, A.A. Atomistic Simulation of Si3N4 CVD from Dichlorosilane and NH3. In Predictive Simulation of Semiconductor Processing: Status and Challenges, Eds, J. Dabrowski, E. R. Weber, Springer Series in Materials Science, Vol. 72, Springer Verlag, 2004, pp 295-356.

8.Bazganov D.I.; Safonov A.A.; Bagaturyants A.A.; Korkin A.A. The structure and electronic properties of Zr and Hf nitrides and oxynitrides. In Micro- and Nanoelectronics 2003. Eds K. Valiev, A. Orlikovsky, Proceedings of the SPIE, Volume 5401, pp. 418-425 (2004).

9. Bersuker, G.; Peterson, J.; Barnett, J.; Korkin, A.; Sim, J.H.; Choi, R.; Lee, B.H.; Greer, J.; Lysaght, P.; Huff, H.R. Properties of the Intermediate Layer in the High-k Gate Stack and Transistor Performance. Proc. 2005 ECS Spring Meeting, 2005-05, 141-145.

10. R.J. Bartlett, D.E. Taylor, A. Korkin, Achieving Predictive Simulations with Quantum Mechanical Forces via Transfer Hamiltonian: Problems and Prospects, in Handbook of Materials Modeling, Vol. 1: Methods and Models, Ed. S. Yip, Springer, Berlin, Chapter 1.3, 2005

11. Knizhnik, A.A.; Iskandarova, I.M.; Bagatur’yants, A.A.; Potapkin, B.V.; Fonseca, L.R.C.; Korkin, A.A. Metal Screaning for CMOS Application through AB-INITIO Interface Work Function Calculations. Proceedings of 20th Symposium on Microelectronics and Devices (SBMICRO 2005), September 4-7, 2005, Florianopolis, Brazil, 165-179.

12. Henderson, T.M.; Greer, J.C.; Bersuker, G.; Korkin. A.; Bartlett, R.J. Effect of Chemical Environment and Strain on Oxygen Formation Energy at Silicon – Silicon Oxide Interfaces. In Defects in Advanced High-k Dielectric Nano-Electronic Semiconductor Devices, Ed. E. Gusev, Springer, 2006, pp 373-384.

13. Korkin, A.; Kamisaka, H.; Yamashita, K.; Safonov, A.; Bagaturyants, A Computational DFT Study of ZrSiO4 Polymorphs: Potential Microelectronic, Nuclear Safety and Geological Implications. Materials Research Society Symposium Proceedings, Vol. 84, 283-294 (2006).

14. Greer, J.C; Hendersen, T.M.; Bersuker, G.; Bartlett R.J.; Korkin A.A. Oxygen Vacancies at Si(100)/SiO2 Interfaces. Electrochemical Society Transactions, 2, pp. 205-211 (2006).

15. Bersuker, G.; Hun Lee B.; Huff H.R,; Korkin, A. Novel Materials for Future Transistor Generations. In Nanotechnology for Electronic Materials and Devices (Nanostructure Science and Technology series), Eds, E. Gusev, A. Korkin, J. Labanowski, S. Luryi, Springer, N-Y, 2006, pp 199-222.

1. Ozerov, R.P.; Tsirelson, V.G.; Ionov S.P.; Korkin A.A.; Zavodnik B.E.; Fomicheva, E.B. Studies of the Valent Electrons Distribution in Crystals .III. Experimental and Theoretical Investigation of the Electronic Density in HCOOLi D2O. Kristallographiya, 1981, 28, 42 46 [Russian].

2. Korkin, A.A.; Ionov, S.P. Physicochemical Principles of the Structure and Functioning of the Reaction Centers of Photosynthesising Bacteria. I. Photochemical Processes and Electronic Structure of the Pigments. Russian J. Phys. Chem., 1981, 55 (12), 1707-1714.

3. Korkin, A.A.; Ionov, S.P. Physicochemical Principles of the Structure and Functioning of the Reaction Centers of Photosynthesising Bacteria. II. Organization of the Reaction of Pigments in the Reaction Centers. Russ. J. Phys. Chem., 1982, 56, 317-323.

4. Korkin, A.A.; Ionov S.P. Physicochemical Principles of the Structure and Functioning of the Reaction Centers of Photosynthesizing Bacteria. III. Models of Electron-Transfer Agents and Primary Processes. Russ. J. Phys. Chem., 1982, 56 (6), 1343-1354.

5. Tsvetkov, E.N.; Korkin, A.A. Antibonding Orbitals and Their Role in Electronic Interactions in Compounds with a Phosphoryl Group. Russ. J. Theor. Exp. Chem., 1985, 21, 36 42.

6. Tsvetkov, E.N.; Korkin A.A. Certain Characteristic Features of Phospholane and Phosphorinane systems and Electrophilicity of Antibonding Orbitals of Phosphorus Atom. Russ. J. Theor. Exp. Chem., 1985, 21, 152 157.

7. Tsvetkov, E.N.; Korkin A.A. Dimerization of Iminophosphoryl Compounds and Electrophilicity of Antibonding Orbitals of the Phosphorus Atom. Russ. J. Theor. Exp. Chem., 1985, 21, 512 519.

8. Korkin A.A.; Tsvetkov E.N. Mechanism of Acid Catalyzed of Cleavage of P N Bond. Russ. J. Gen. Chem. USSR, 1987, 57(II), 1929 1932.

9. Chernega A.N.; Korkin A.A.; Antipin, M.Yu.; Struchkov Yu.T. X Ray Diffraction and Quantum Chemical Data on the Phosphorus Nitrogen Double Bonds of Dicoordinated and Tetracoordinated Phosphorus. J. Gen. Chem. USSR, 1988, 58(II), 1823 1832.

10. Korkin, A.A.; Tsvetkov, E.N. Theoretical Investigation of the Interaction between the HnX YHm molecules and Electron Acceptors. The ab initio Study of the Effect of Protonation on the P N Bond in PH2NH2. Bull. Soc. Chim. France, 1988, 335 338.

11. Korkin, A.A., Aksinenko, N.A., Tsvetkov, E.N. Quantum Chemical Simulation of the Hypervalent Bonding in Phosphatranes. Phosphorus and Sulfur, 1988, 40, 149 154.

12. Korkin, A.A.; Tsvetkov, E.N. Quantum Chemical Study of the Donor Acceptor Interactions between Silicon, Phosphorus and Sulfur Halides with the Carbonyl Group of Formaldehyde. Bull. Acad. Sci. USSR. Div. Chem. Sci., 1988, 37, 500 502.

13. Korkin, A.A.; Aksinenko N.A.; Tsvetkov, E.N. Quantum Chemical Study of the Donor Acceptor Interactions between Silicon, Phosphorus and Sulfur Halides and Ammonia, Bull. Acad. Sci. USSR. Div. Chem. Sci., 1988, 37, 503 505.

14. Korkin, A.A.; Aksinenko, N.A.; Tsvetkov, E.N. Semi empirical Models of the Trans annular Bond in Silatranes and Phosphatranes. Bull. Acad. Sci. USSR. Div. Chem. Sci., 1988, 37, 1846 1851.

15. Korkin, A.A.; Mebel, A.M.; Borisov, E.V. Nonempirical Study of Oxyphosphonitride (PNO) Isomers. Bull. Acad. Sci. USSR. Div. Chem. Sci., 1988, 37, 780 783.

16. Chernega, A.N.; Korkin, A.A.; Antipin, M.Yu.; Struchkov, Yu.T.; Ruban, A.V.; Romanenko, V.D. Steric and Electronic Structure of Phosphinimines According to the Results of X-Ray Investigations and Nonempirical Quantum-Chemical Calculations. Russ. J. Gen. Chem. 1989, 59, 2010-2017.

17. Korkin, A.A.; Tsvetkov, E.N. A Quantum-Chemical Study of the Influence of Protonation on Intramolecular Interactions in the Molecules of Hydrazine, Aminophosphine, and Diphosphine. Russ. J. Inorg. Chem. 1989, 34, 161-164.

18. Korkin, A.A.; Tsvetkov, E.N. Dimerization of Iminiphosphoranes. Russ. J. Gen. Chem. 1989, 59, 849-851.

19. Chernega, A.N.; Korkin, A.A.; Antipin, M.Yu.; Struchkov, Yu.T.; Molecular and Electronic Structure of Iminophosphines. Phosphorus and Sulfur, 1990, 49/50, 345 348.

20. Korkin A.A. Double Bonds in the Second and Third Periods. Ab initio Study of the Conjugation in HnX=YHm ZH (X,Y=C, N, Si, and P; Z=B, and N; n=1,2; m=0,1). Int. J. Quantum Chem., 1990, 38, 245 252.

21. Korkin, A.A.; Tsvetkov, E.N. Nonempirical Study of the Addition of F+ to H2PNH2 Russ. J. Gen. Chem. 1990, 60, 2392-2395.

22. Korkin A.A. Stereoelectronic Effects in Main Groups IV VI Compounds. Metalloorganicheskaya Khimia, 1990, 3, 969 975 [Russian].

23. Korkin, A.A.; Mebel, A.M. Comparative Ab Initio Study of the Conjugation in Iminophosphines and Iminophosphoranes. Metalloorganicheskaya Khimia, 1990, 3, 1005 1011 [Russian].

24. Brel', V.K.; Gakh, A.A.; Zhdankin, V.V.; Zefirov, N.S.; Koz'min, A.S.; Korkin, A.A.; Kuatelidze, T.G.; Caple, P.; Lermontov, S.A.; Plokhikh, I.G.; Safronov, S.O.; Stang, P.J.; Chovnikova, N.G. 10 Electron Reagents Derivatives of Iodin (III), Xenon (II), Selenium (IV), Tellurium (IV) in Organic Synthesis. Dokl. Akademii Nauk USSR, 1990, 313, 1131 1135 [Russian].

25. Korkin, A.A.; Chernega, A.N.; Aksinenko, N.E.; Ruban, A.V.; Romanenko, V.D. Molecular and Electronic Structure of P-Halo-Lamda3-Imonoohosphines. Russ. J. Gen. Chem. 1990, 60, 2201-2207.

26. Budyka, M.F.; Laukhina, O.D.; Korkin, A.A.; Alfimov, M.V. Study of the Thermal Stages of Photoiniciated Cyclization of Diarilamines with Polyhalogenated methanes. Bull. Acad. Sci. USSR. Div. Chem. Sci., 1991, 564-569.

27. Chernega, A.N.; Korkin A.A.; Antipin, M.Yu.; Struchkov, Yu.T.; Ruban, A.V.; Romanenko, V.D.; Markovski, L.N. Peculiarities of P?-P? Conjugation in Aminosubstituted Phosphaalkenes. Heteroatom Chem., 1991, 2, 229-241.

28. Korkin, A.A. Stereoelectronic Effects in Silicon, Phosphorus, and Sulfur Molecules. Quantum-Chemical Calculations and Qualitative Orbital Models. Russian Chemical Reviews, 1992, 61 (5), 473-483.

29. Borisov, E.A.; Mebel, A.M.; Knyazev, V.B.; Zabrodin, V.B. Korkin, A.A. Comparative Nonempirical Study and Isodesmic Calculations of Heats of Formation of HNCO and HPCO isomers. Bull. Acad. Sci. USSR Div. Chem. Sci. 1992, 1222-1226.

30. Korkin, A.A.; Glukhovtsev, M.N.; Schleyer, P.v.R. Polysilaanalogs of Aromatic Hydrocarbon Ions: Structures and Energies of Si3H3+, Si4H42+, and Si5H5-. Int. J. Quant. Chem., 1992, 46, 137-144.

31. Korkin, A.A.; Schleyer, P.v.R. Trisilaallyl Anion Structures. Is Conjugation effective? J. Amer. Chem. Soc., 1992 , 114, 8720-8722.

32. Dransfeld, A.; Korkin, A.A.; Salzner, U; Schleyer, P.v.R. Application of Ab Initio 31P NMR Chemical Shifts Calculations. Phospphorus Sulfur, 1993, 77, 260.

33. Chernega, A.N.; Koidan, G.N.; Marchenko, A.P.; Korkin, A.A. The Structural Evidence for P?-P? Conjugation in Aminosubstituted Phosphaalkynes. Heteroatom Chem., 1993, 4, No.3, 1-4.

34. Chernega, A.N.; Korkin, A.A. Substution effects on Multiple Phosphorus-Carbon Bond. Phosphorus, Sulfur, and Silicon, 1993, 76, 65.

35. Korkin, A.A.; Schleyer, P.v.R.; Boyd, R.J. Theoretical Study of N2CO Isomers: New Candidates for High Energy Materials. Chem. Phys. Letters, 1994, 227, 312-320.

36. Korkin, A.A.; Schleyer, P.v.R.; McKee, M.L. Theoretical Ab Initio Study of Neutral and Charged B3Hn Species. The Importance of Aromaticity in Determining the Structural Preferences. Inorg. Chem. 1995, 34, 961-977.

37. Matysik, J.; Hildebrandt, P.; Smit, K.; Korkin, A.; Mark, F.; Gärtner, W.; Braslavsky, S.E.; Schaffner, K.; Schrader, B. Vibrational Analysis of Biliverdin Dimethyl Ester. J. Mol. Structure, 1995, 348, 225-228.

38. Korkin, A.; Schleyer, P.v.R.; Arx, U.v.; Lauber, R.; Keese, R. The Aromatic Diboracyclopropenyl (dyboriranyl) anion. Struct. Chem. 1995, 6, 225-228.

39. Jemmis, E.D.; Srinivas, G.N.; Leszczynski, J.; Kapp, J.; Korkin, A.A.; Schleyer, P.v.R. Group 14 Analogs of the Cyclopropenuim Ion: Do They Favor Classical Aromatic Structures? J. Am. Chem. Soc. 1995, 117, 11361-11362.

40. Korkin, A.A.; Murashov, V.; Leszczynski, J.; Schleyer, P.v.R. Theoretical Study of Cyclic Si5H5+ Structural Isomers. Is There Any Analogy with the Corresponding Carbon Species? J. Phys. Chem. 1995, 99, 17742-17747.

41. Chernega, A.N.; Korkin, A. A. ; Romanenko, V.D. Particularities of Geometries and Electronic Structure of ?3-Phosphines. Z. Obstchei Khimii 1995, 65, 1823-1833 [Russian].

42. Korkin, A.A.; Balkova, A.; Bartlett, R.J.; Boyd, R.J.; Schleyer, P.v.R. The Twenty Eight-Electron Tetraatomic Molecules. A Challenge for Computational and Experimental Chemistry. J. Phys. Chem. 1996, 100, 5702-5714.

43. Korkin, A.; Mark, F.; Schaffner, K.; Gorb, L.; Leszczynski, J. Theoretical Ab Initio and Semi-Empirical Studies of Biologically Important Di- and Oligopyrrolic Compounds. Pyrromethene and Protonated Pyrromethene. J. Mol.Struct. THEOCHEM 1996, 388, 121-137.

44. Korkin, A.A.; Murashov, V.V.; Leszczynski, J.; Schleyer, P.v.R. Trisilallyl Cation and Related Structures. Departures from the Corresponding Carbon Species. J. Mol. Struct. THEOCHEM 1996, 388, 43-49.

45. Korkin, A.A.; Leszczynski, J.; Bartlett, R.J. Theoretical Ab Initio Study of CN2O2 Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule. J. Phys. Chem. 1996, 100, 19840-19846.

46. Korkin, A.A.; Bartlett, R.J. Theoretical Prediction of 2,4,6-Trinitro-1,3,5-Triazine (TNTA). A New, Powerful, High Energy Density Material? J. Am. Chem. Soc. 1996, 118, 12244-12245.

47. Korkin, A.A.; Lowrey, A.; Leszczynski, J.; Lempert, D.B.; Bartlett, R.J. Theoretical ab initio Study of CN2O3 Structures: Prediction of New High-Energy Molecules. J. Phys. Chem. 1997, 101, 2709-2714.

48. Chernega, A.N.; Korkin, A.A.; Romanenko, V.D.; Koigan, G.N.; Marchenko, A.P. Molecular and Electronic Structure of Halogen-Substituted Phosphaalkenes. Struct. Chem. 1997, 8, 343-352.

49. Jemmis, E.D.; Subramanian, G.; Korkin, A.A.; Hofmann, M.; Schleyer, P.v.R. The Exotic Structures of Si2B2H4. J. Phys. Chem. 1997, 101, 919-925.

50. Gorb, L.; Korkin, A.; Leszczynski, J.; Varnek, A.; Mark, F.; Schaffner, K. Theoretical ab initio and Semi-Empirical Studies of Biologically Important Di- and Oligopyrrolic Compounds. Pyrromethenone and Biliverdin. J. Mol. Struct. (Theochem) 1998, 425, 137-145.

51. Korkin, A.A.; Nooijen, M.; Bartlett, R.J.; Christe, K.O. Theoretical Study of Bicyclic Nitrogen Tetroxide Cation, NO4+. J. Phys. Chem. 1998, 102, 1837-1842.

52. Gorb, L.; Korkin, A.; Leszczynski, J. Post Hartree-Fock Study of Biologically Important Di- and Tripyrrolic Compounds - Active Site of Phytochrome. J. Mol. Struct. (Theochem) 1998, 454, 137-145.

53. Peterka, D.S.; Ahmed, M.; Suits, A.G.; Wilson, K.J.; Korkin, A.A.; Nooijen, M.; Bartlett, R.J. Unraveling the Mysteries of Metastable O4*. J. Chem. Phys. 1999, 110. 6095-6099:


54. Srinavas, G.N.; Jemmis, E.D.; Korkin, A.A.; Scheleyer, P.v.R. An ab initio study of the Diverse Si3H3+ Isomers. J. Phys. Chem. 1999, 103, 11034-11039

55. Korkin, A.A.; Cole, J.V.; Sengupta, D.; Adams, J.B. On Mechanism of Silicon Nitride CVD from Dichlorosilane and Ammonia. J. Electrochem. Soc. 1999, 146, 4203-4212.

56. Siodmiak, M.; Frenking, G.; Korkin, A. On Mechanism of Chemical Vapor Deposition of Ta2O5 from TCl5 and H2O. An AbInitio Study of Gas Phase Reactions. Materials Science in Semiconductor Processing, 2000, 3, 65-70.

57. Bagatyr'yants, A.A.; Novoselov, K.P.; Safonov, A.A.; Savchenko, L.L.; Cole, J.V.; Korkin, A.A. Atomistic Modeling of Chemical Vapor deposition: Silicon Nitride CVD from Dichlorosilane and Ammonia. Materials Science in Semiconductor Processing, 2000, 3, 23-29.

58. Siodmiak, M.; Frenking, G.; Korkin, A. Initial Reactions in Chemical Vapor Deposition of Ta2O5 from TCl5 and H2O. An Ab Initio Study. J. Phys. Chem. 2000, 104, 1186-1195.

59. Siodmiak, M.; Frenking, G.; Korkin, A. Theoretical ab initio Study of TiCl4 Ammonolysis: Initial reactions of TiN Chemical Vapor Deposition. J. Mol. Modeling, 2000, 6, 413-424:

60. Liu, C.-L.; Borucki, L.J.; Merchant, T.; Stoker, M.; Korkin, A. Ab-Initio Investigation of C Incorporation Mechanisms on Si (001). Appl. Phys. Letters. 2000, 76, 885-887.

61. Liu, C.-L.; Borucki, L.J.; Merchant, T.; Stoker, M.; Korkin A. C Incorporation Mechanisms on Si(001) surface investigated by ab initio calculations. Phys Rev. B, 2000, 62, 5021-5027.

62. Korkin, A.A.; Demkov, A.A.; Tanpipat, N.; Andzelm, J. Theoretical Investigation of the Initial Reaction of the NO Decomposition on the Si (100) (2x1) Reconstructed Surface. J. Chem. Phys., 2000, 113, 8237-8248.

63. Bagatur’yants, A.A.; Novoselov, K.P.; Safonov, A.A.; Cole, J.V.; Stoker, M.; Korkin, A.A. Silicon Nitride CVD from Dichlorosilane and Ammonia: Theoretical Study of Surface Structure and Reaction Mechanism. Surface Science, 2001, 486, 213-225.

64. Umanskii, S.Ya, Novoselov, K.P.; Minushev, A.Kh.; Siodmiak, M.; Frenking, G.; Korkin, A.A. Thermodynamics and Kinetics of Initial Gas Phase Reactions in Chemical Vapor Deposition of Titanium Nitride. Theoretical Study of TiCl4 Ammonolysis. J. Comput.Chem., 2001, 22, 1366-1376.

65. Siodmiak, M.; Govind, N.; Andzelm, J.; Tanpipat, N.; Frenking, G.; Korkin A. Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface. Physica Status Solidi (b). 2001, 226, 29-36.

66. Bersuker, G.; Korkin, A.; Jeon, Yo.; Huff, H.R. A Model For Gate Oxide Wear-Out Based On Electron Capture By Localized States. Appl. Phys. Lett. 2002, 80, 832-834.

67. Korkin, A.A.; Bersuker, G.I.; Huff, H.R. Atomistic Model of Electric Stress Induced Defect Generation in Silicon Oxide. Comput. Materials Science, 2002, 24, 223-228.

68. Knizhnik, A.A.; Bagaturyants, A.A.; Belov, I.V.; Potapkin, B.V.; Korkin, A.A. An Integrated Kinetic Monte Carlo – Molecular Dynamics Approach for Film Growth Modelling and Simulation on Si(100) Surface. Comput. Materials Science, 2002, 24, 128-132.

69. Brodskii, V.; Rykova, E.; Bagatur’yants, A.A.; Korkin, A.A. Modeling of ZrO2 Deposition from ZrCl4 and H2O on the Si(100) Surface: Initial Reactions and Surface Structures. Comput. Materials Science, 2002, 24, 278-283

70. Novoselov, K.P.; Shirabaikin, D.B.; Umanskii, S.Yu.;Vladimirov, A.S.; Minushev, A.K.; Korkin, A.A. CHIMERA: a Software Tool for Reaction Rate Calculations and Kinetics and Thermodynamics Analysis. J. Comput. Chem. 2002, 23, 1375-1389.

71. Safonov, A. A.; Bagatur’yants, A.A.; Korkin, A.A. Oxygen Vacancies in Tetragonal ZrO2: Ab Initio Embedded Cluster Calculations. Microelectronic Engineering, 2003, 69, 629-632.

72. Iskandarova I.M.; Knizhnik, A.A.; Rykova, E.A.; Bagatur’yants, A.A.; Potapkin, B.V.; Korkin, A.A. First-Principle Investigation of the Hydroxylation of Zirconia and Hafnia Surfaces. Microelectronic Engineering, 2003, 69, 587-593.

73. Fonseca, L.R.C.; Korkin, A.; Demkov, A.; Zhang, X.; Knizhnik, A. Atomistic Calculation of Leakage Current through Ultra-Thin Metal-Oxide Barriers. Microelectronic Engineering, 2003, 69, 130-137.

74. Bersuker, G.; Korkin, A.; Fonseca, L.; Safonov, A.; Bagatur’yants, A.; Huff, H. The Role of Localized States in the Degradation of Thin Gate Oxides. Microelectronic Engineering, 2003, 118-129.

75. Timoshkin, A.Yu.; Siodmiak, M.; Korkin, A.A.; Frenking, G. Formation of Oligomer Species in the Course of the TiCl4 Ammonolysis and Their Role in Ti(IV)-T(III) Reduction Processes: A Theoretical Studies. Computational Materials Science, 2003, 27, 109-116.

76. Selezenev, A.A.; Aleynikov, A. Yu.; Gantchuk, N.S.; Yermakov, P.V.; Labanowski, J. K. Sage MD: Molecular Dynamics Software Package to Study Properties of Materials with Different Models for Interatomic Interactions. Computational Materials Science, 2003, 28, 107-124.

77. Deminsky, M.; Knizhnik, A.; Belov, I.; Umanskii, S.; Rykova, E.; Bagatur’yants, A.; Potapkin, B.; Stoker, M.; Korkin, A. Mechanism and Kinetics of Thin Zirconium and Hafnium Oxide Film Growth in an ALD Reactor. Surface Science, 2004, 549, 67-86.

78. Bazhanov, D.I.; Knizhnik, A.A.; Safonov, A.A.; Bagatur'yants, A.A.; Stoker, M.W.; Korkin, A.A. Structure and Electronic Properties of Zirconium and Hafnium Nitrides and Oxynitrides, J. Appl. Phys. 2005, 97, 044108.

79. Knizhnik A.A.; Iskandarova, I.M.; Bagatur’yants, A.A.; Potapkin, B.V.; Fonseca, L.R.S.; Korkin, A.A. First-principle calculations of the electrical properties of LaAlO3 and its interface to Si. Phys. Rev. B 2005, 72, 235329.

80. Korkin, A.A.; Greer, J.; Bersuker, G.; Karasiev, V.; Bartlett, R.J. Computational Design of Si/SiO2 Interface: Stress and Strain at Atomic Scale, Phys. Rev. B. 2006, 73, 165312.

81. Korkin, A.A.; Kamisaka, H.; Yamashita, K.; Safonov, A.; Bagatur’yants, A. Computational DFT Study of ZrSiO4 polymorphs. Appl. Phys. Lett. 2006, 88, 181913.

82. Bartlett, R.; Karasev, V.; Greer, J.C.; Henderson, T.M.; Bersuker, G.; Korkin, A, Computational Design of Silicon Suboxides : Chemical and Mechanical Forces on the Atomic Scale, Journal of Computer-Aided Materials Design, 2006, 13, 185-200

83. Greer, J.C.; Henderson, T.M.; Bersuker, G.; Bartlett R.J.; Korkin, A. Oxygen Vacancies at Si(001)/SiO2 Interface. Electrochemical Society Transactions, 2006, 2, 205-211.

84. Giorgi, G., Korkin, A., Yamashita, K., Zirconium and Hafnium Oxide Interface with Silicon: Computational Study of Stress and Strain Effects, Comp. Mat. Sci. 2008, 43, 930-937.

85. Giorgi, G., Van Schilfgaarde, M., Korkin, A., Yamashita, K., On the chemical origin of the gap bowing in (GaAs)1?xGe2x alloys: a combined DFT–QSGW study, Nano Research Letters, 2010, 5, 469-477.