.: LMSC :.

 

  Kleber C. Mundim - Publication List

 


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  • Some Unpublished Papers pdf

 

  • Papers List  

    86.   A New Statistical Method for the Determination of Dynamical Features of Molecular Dication Dissociation Processes
            Maria S.P. Mundim, Pietro Candori, Stefano Falcinelli, Kleber C. Mundim, Fernando Pirani and Franco Vecchiocattivi
            ICCSA 2012, Part I, LNCS 7333, (2012)  432–446,  Springer-Verlag Berlin Heidelberg

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    85.   Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)O+g  states of molecular chlorine
            Daniel F.S. Machado, Valter H.C. Silva, Cristiano S. Esteves, Ricardo Gargano, Luiz G.M. Macedo, Kleber C. Mundim, Heibbe C.B. Oliveira
            J. Mol. Model, v. 18, (2012)  1-10

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   84 Exact activation energies and phenomenological description of quantum tunneling for model potential energy
           surfaces. The F + H2 reaction at low temperature
           V. Aquilanti, K.C. Mundim, S. Cavalli, D. de Fazio, A. Aguilar, J.M. Lucas
           Chemical Physics 398 (2012) 186–191

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   83.   Lifetime and kinetic energy release of metastable dications dissociation
           M. Alagia, P. Candori, S. Falcinelli, K.C. Mundim, M.S.P. Mundim, F. Pirani, R. Richter, S. Stranges, F. Vecchiocattivi
           Chemical Physics, In Press, Corrected Proof, Available online 8 April 2011

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   82.   Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to
           deviations from Arrhenius law
           Vincenzo Aquilanti, Kleber Carlos Mundim, Munusamy Elango, Steven Kleijn and Toshio Kasai
           Chemical Physics Letters, Volume 498, Issues 1-3, 30 September 2010, Pages 209-213

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   81.   Calculation of DFT molecular properties using the q-Integral method
           Fernando C. Rangel, Heibbe C.B. de Oliveira, Adão L.B. Montel and Kleber C. Mundim
           Physica A: Statistical Mechanics and its Applications Volume 389, Issue 22, 15 November 2010, Pages 5208-5215

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   80.   An improvement of quantum parametric methods by using SGSA parameterization technique and
           new elementary parametric functionals
           M.Sánchez, M.Oldenhof, J.A. Freitez, Kleber C. Mundim, F.Ruette
           Int. Journal of Quantum Chemistry, Volume 110 Issue 3, Pages 755 - 764 (2010)

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   79.   Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method
           H.C.B.de Oliveira, F.C.Rangel, C.S. Esteves, F.M.C.Vieira and Kleber C. Mundim
           J. Phys. Chem. A - Volume 113,  14691–14698, (2009)

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   78.   Otimização Global de Processos Usando o Método Generalized Simulated Annealing
           Kleber C. Mundim e Vilma C. T. Delavy
           Processos Químicos,  Volume 4,  9-23, (2009)

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   77.   A study of dihydrogen bond interactions through three-centre bond and group indices
           Fernando C. Rangel, Adão L. B. Montel,  Kleber C. Mundim
           Molecular Simulation -  Volume: 35   Issue: 4   Pages: 342-348,   ( 2009 )

           pdf Disclaimer

   76. Molecular properties calculations using the q-integral method
       Heibbe C.B. Oliveira, Cristiano S. Esteves, Ricardo Gargano, Marco A.C. Nascimento, Luiz A.C. Malbouisson, Kleber C. Mundim
       Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2540 - 2549, (2008)

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   75. Atomic basis sets optimization using the generalized simulated annealing approach:
       New basis sets for the first row elements
       M. D. De Andrade, M. A. C. Nascimento, K. C. Mundim, A. M. C. Sobrinho, L. A. C. Malbouisson
       Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2486 - 2498, (2008)

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   74. Convergence of the generalized simulated annealing method with independent parameters for the acceptance probability,
       visitation distribution, and temperature functions
       M. D. de Andrade, K. C. Mundim, L. A. C. Malbouisson
       Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2392 - 2397, (2008)

           pdf Disclaimer

   73. GSA algorithm applied to electronic structure II: UHF-GSA method
       Micael Dias De Andrade, Marco Nascimento, Kleber C. Mundim, Luiz Malbouisson
       Int. Journal of Quantum Chemistry, Volume 106, Issue 13, Pages: 2700-2705, ( 2006)
           pdf Disclaimer
   72. Modeling diatomic potential energy curves through the generalized exponential function
       C.S. Esteves, H.C.B. de Oliveira, L. Ribeiro, R. Gargano, K.C. Mundim
       Chemical Physics Letters, Volume 427, Issues 1-3, Pages 10-13, ( 2006)
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   71. Livro: "Desafios da Educação a Distância na Formação de Professores" 
       K. C. Mundim, et al.
       Editor: Secretaria da Educação a Distância - Ministério da Educação  (CDU 37.018.43-81), (2006)

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   70. Classical and quantum conformational analysis using Generalized Genetic Algorithm 
       M.A.Moret, P.G.Pascutti, P.M.Bisch, M.S.P.Mundim, K. C. Mundim
       Physica A,  363, 260-268 (2006)
           pdf Disclaimer
   69. Peptide conformational search using Generalized Simulated Annealing method
       P.G. Pascutti,  F.P. Agostini, C. Osthoff, K.C. Mundim and M.A. Moret  
       European Biophysical Journal, 34 (6), 793 (2005)

     

   68. An analytical procedure to evaluate electronic integrals for molecular quantum mechanical calculations 
       K. C. Mundim
       Physica A, 350, 338-348 (2005)

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   67. GSA algorithm applied to electronic structure: Hartree-Fock-GSA method
       M.D. Andrade, K. C. Mundim and L.A.C. Malbouisson
       Int. Journal of Quantum Chemistry, 103 (5), 493-499 (2005)

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   66. Performance and parameterization of the algorithm Simplified Generalized Simulated Annealing
       Alcino Dall’Igna Júnior, Renato S. Silva, K. C. Mundim and Laurent E. Dardenne 
       Genetics and Molecular Biology, 27, 4, 616-622 (2004)

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   65. Diesel-like Fuel Obtained by Pyrolisis of Vegetable Oils.
       P.A.Z. Suarez, J.C. Rubim,  K. C. Mundim
       J. Analytical and Applied Pyrolisis, 71, 987-996, (2004)

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   64. Simulations of Initial Stages of Boron Deposition on (110) Tungsten Surface.
       S. Dorfman, R.R. Braga, K. C. Mundim,  D. Fuks
       SURFACE SCIENCE  566-568, Part 2, 676-682 (2004)

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   63. Modelagem Molecular Aplicada a Sólidos e Biomoléculas
       Kleber C. Mundim
       in Anais - IV Escola do CBPF, Rio de Janeiro, 15 a 26 de julho de 2002,
       Ligia MCS Rodrigues et al, editores, CBPF/Ao Livro Técnico, Rio de Janeiro (2003).

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   62. Decohesion of Sigma(3)(111) grain boundary in tungsten with boron interstitial
       K. C. Mundim, S. Dorfman, D. Fuks
       Surf Rev Lett 10 (2-3): 227-232 APR-JUN (2003)

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   61. Modeling of boron adsorption on the (110) tungsten surface
       R.R. Braga, K.C. Mundim, D. Fuks
       Surf Rev Lett 10 (2-3): 213-219  (2003)

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   60. Nonempirical Potential in Modelling of Boron Adhesion on a Tungsten Surface
       S. Dorfman, R. Braga, K.C. Mundim, D. Fuks, A. Gordon, J. Felsteiner
       J. PHYS.: CONDENS. MATTER, 15, 17-27 (2003)

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   59. Non-empirical Study of the Sliding Process in the S3 grain Boundaryin Tungsten
       S. Dorfman, D. Fuks, L.A.C. Malbouisson and K.C. Mundim
       COMP. MATERIAL SCI., 27, 199-203, (2003)

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   58. Quasiclassical Trajectory Calculations of the Isotopic Reactions Na+XF --> NaF+X (X=D,T and Mu)
       on two different potential energy surfaces
       A.F.A. Vilela , J.J. Soares Neto, K.C. Mundim, R. Gargano
       INT. JOURNAL QUANTUM CHEM., 95: 159-163  (2003)

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   57. Influence of Many-body Interactions on Resistance of a Grain Boundary with Respect to a Sliding Shift
       Simon Dorfman, David Fuks, Luiz A. C. Malbouisson, Kleber C. Mundim, Donald E. Ellis
       INT. JOURNAL QUANTUM CHEM., 90 (4-5): 1448-1456, (2002)

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   56. Many-Body Ab Initio Potentials in Simulations of Grain Boundary Sliding and Decohesion in Metals
       S. Dorfman, D.E. Ellis, K.C. Mundim, V. Liubich, D. Fuks
       ADV. ENG. MATER. 4, (No.8), 580-584, 2002

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   55. The Na+HF reactive probabilities calculations using two different potential energy surfaces
       L.E. Espinola, J.J. Soares Neto, K.C. Mundim, M.S.P. Mundim, R. Gargano
       CHEMICAL PHYSICS LETTERS 361, 271-276 (July 2002)

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   54. Fitting potential energy surface for reactive scattering dynamics through generalized simulated (GSA)
       A.F.A. Vilela , J.J. Soares Neto, K.C. Mundim, M.S.P. Mundim, R. Gargano
       CHEMICAL PHYSICS LETTERS 359, 420-427 (June 2002)

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   53. New stochastic strategy to analyze helix folding
       M.A. Moret, P.M. Bisch, K.C. Mundim et al.
       BIOPHYS JOURNAL  82: (3) 1123-1132 (Mar 2002)

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   52. Electroceramics : Modeling of Grain Boundaries, Interfaces, and Defects
       D. E. Ellis and K.C. Mundim
       ENCYCLOPEDIA OF  MATERIALS:  SCIENCE AND TECHNOLOGY, pp. 2504-2510, ( 2001) ISBN: 0-08-0431526

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   51. Modeling of the sliding resistance of Sigma(3) tungsten grain boundary: influence of boron additive
       D. Fuks, K.C. Mundim, V. Liubich et al.
       COMPOS PART A-APPL S 32: (3-4) 591-594, (2001)

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   50. Stochastic molecular dynamics in simulations of metalloid impurities in metals
       D. Fuks, S. Dorfman, K.C. Mundim et al.
       INT J QUANTUM CHEM 85: (4-5) 354-367, (2001)

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   49. Atomistic study of interaction zone at copper-carbon interfaces
       S. Dorfman, K.C. Mundim, D. Fuks, et al.
       MAT SCI ENG C-BIO S 15: (1-2) 191-193 , (2001)

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   48. Simulations of decohesion and slip of the Sigma(3) grain boundary in tungsten with non-empirically
       derived interatomic potentials: the influence of boron interstitials
       S. Dorfman, V. Liubich, D. Fuks, K.C. Mundim et al.
       J. PHYS-CONDENS MAT 13:  (31) 6719-6740, (2001)

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   47. Sliding and decohesion of Sigma(3) grain boundary in tungsten: Monte Carlo simulations with
       many-body ab initio potentials
       S. Dorfman, K.C. Mundim,  V. Liubich, S. Dorfman, et al.
       J APPL PHYS 90: (2) 705-712, (2001)

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   46. Nonempirical simulations of boron interstitial in tungsten
       Kleber C. Mundim, Vlad Liubch, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel
       PHYSICA B, 301, 239-254 (2001)

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   45. Relaxation of atoms in the tungsten  S03 grain boundary with and without boron interstitials
       Kleber C. Mundim, V. Liubich, Simon Dorfman, J. Felsteiner,  David Fuks and G. Borstel
       SOLID STATE COMMUN 118: (6) 301-304, (2001)

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   44. Multifractality, Levinthal paradox, and energy hypersurface
       M.A. Moret, P.G. Pascutti, K.C. Mundim, P.M. Bisch and E. Nogueira Jr.
       Physical Review E 6302: (2) 0901 , Volume 63, Number 2, (2001)

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   43. Modeling of the sliding resistance of  S3 tungsten grain boundary: influence of boron additive
       D. Fuks, K.C. Mundim,  V. Liubich, S. Dorfman, J. Felsteiner and G. Borstel
       Composites: Part A, 32, 591-594 (2001)

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   42. Carbon in copper and silver: diffusion and mechanical properties
       D. Fuks, K. C. Mundim, L. A. C. Malbouison, A. Berner,  S. Dorfman, and D. E. Ellis
       Journal Molec. Structure - THEOCHEM, 539(1-3), 199-214 (2001)

 

   41. Diffusion properties of tungsten from atomistic simulations with ab initio potentials
       D. Fuks, K.C. Mundim,  L. A. C. Malbouisson, V. Liubich, S. Dorfman
       Journal Molec. Structure - THEOCHEM, 539(1-3), 191-197 (2001)

 

   40. Modeling of copper-carbon solid solutions
       D.E. Ellis, K.C. Mundim, D. Fuks, S. Dorfman and A. Berner
       MAT SCI SEMICON PROC 3: (1-2) 123-127, (Mar 2000)

 

   39. Otimização e Dinâmica Molecular em Sistemas Biológicos
       Pedro G. Pascutti, Paulo M. Bisch e Kleber C. Mundim
       VII-Escola Brasileira de Estrutura Eletrônica - pag. 97-115 (2000)

 

   38. Carbon in Copper and Silver Hosts: Transport and Mechanical Properties
       D. Fuks, K.C. Mundim, L.A.C. Malbouisson, A. Berner, D.E. Ellis and S. Dorfman
       Advancing with Composites –pp 29-36, (May 2000), Editor : I. Crivelli Visconti

 

   37. Tungsten-based composites relaxation of atoms in tungsten S3 grain boundary with and without boron
       K.C. Mundim, V Liubich, S. Dorfman, J. Felsteiner, D. Fuks, G. Borsteel
       Advancing with Composites –pp 69-75, (May 2000),  Editor : I. Crivelli Visconti

 

   36. An Embedded Cluster Approach to Computational Materials Science"
       D.E. Ellis and K.C. Mundim
       Book: Published Editor(s): P. Vincenzini, (1999).
       Techna, Faenza Collection: (Proc. of 9th CIMTEC Congress)

 

   35. Nonempirical simulations of S3 tungsten grain boundary with boron atoms
       D. Fuks, K.C. Mundim, V. Liubich, S. Dorfman
       SURF REV LETT 6: (5) 705-718 OCT 1999

 

   34. Simulations of Dilute Tungsten-Boron Solid Solutions
       S. Dorfman, V. Liubich, D. Fuks and K.C. Mundim
       Proceedings of the Int. Conf. on Solid-Solid  Phase Transformation '99 (JIMIC-3)
       The Japan Institute of Metals, pp 649-652, (1999)

 

   33. Hybrid Classical and Quantum Modeling of Defects, Interfaces Surfaces
       D.E. Ellis, K.C. Mundim, V.P. Dravid and J.W. Rylander
       "Computer Aided Design of Hight-Temperature Materials"
       Oxford U. Press  pp 350-364 (1999)

 

   32. Formation of Nano-Crystalline Structure at the Interface in Cu-C Composite
       A. Berner , D. Fuks , D.E.  Ellis, K.C. Mundim and S. Dorfman
       APPL SURF SCI  145: 677-681, (Apr 1999)

 

   31. Interstitial Carbon in Copper: Electronic and Mechanical Properties
       D.E. Ellis, K.C. Mundim, D. Fuks, S. Dorfman and A. Berner
       PHILOS MAG B 79: (10)1615-1630, (Oct 1999)
 
   30. Molecular dynamics simulation of alpha-melanocyte stimulating hormone in a water-membrane model interface
       P.G. Pascutti, L.J. El-Jaik, P.M. Bisch, K.C. Mundim and A.S. Ito
       EUR BIOPHYS J BIOPHY 28: (6)499-509, (1999)
 
   29. Macrocycle-macrocycle interactions within one-dimensional Cu phthalocyanine chains
       L. Guo, D.E. Ellis, K.C. Mundim KC and B.M. Hoffman
       J PORPHYR PHTHALOCYA 3: (3)196-209, (Mar 1999)
 
   28. Stochastic Classical Molecular Dynamics Coupled to Functional Density Theory:
       Applications to Large Molecular Systems
       K.C. Mundim and D.E. Ellis
       BRAZ J PHYS 29: (1)199-214, (Mar 1999)
 
   27. Polarization Effects on Peptide Conformations at Water-Membrane Interface by Molecular Dynamics Simulation
       P.G. Pascutti, K.C. Mundim, A.S. Ito AS and P.M. Bisch
       J COMPUT CHEM 20: (9)971-982, (Jul 1999)
 
   26. Microstructure of Cu-C interface in Cu-based metal matrix composite
       A. Berner , K.C. Mundim , D.E. Ellis , S. Dorfman ,D. Fuks and R. Evenhaim
       SENSOR ACTUAT A-PHYS 74: (1-3)86-90, (Apr 1999)

 

   25. Simulations of Defect and Diffusion Properties in the Interstitial Cu-C solid Solutions
       D. E. Ellis, K. C. Mundim, D. Fuks, S. Dorfman and A. Berner
       Proc. MRS Spring Symp., San-Francisco, USA, 527,  69-74, (1998)

 

   24. Embedded Cluster and Supercell Study of the Structure of the Interstitial Cu-C Solid Solutions
       D.E. Ellis, S. Dorfman, D. Fuks D, K.C. Mundim and  R. Evenhaim
       INT J QUANTUM CHEM 70:  (4-5)1085-1092, (Nov 1998)
 
   23. Effect of Cross-links on the Autocatalytic Polymerization of RNA-like Chains
       L. da Silva, K.C. Mundim and C. Tsallis
       PHYSICA A 259: (3-4)415-429 OCT 15 1998
 
   22. Optimization of Non-linear Gravity Models through Generalized Simulated Annealing
       K.C. Mundim, T.J. Lemaire and A. Bassrei
       PHYSICA A 252: (3-4)405-416, (Apr 1998)
 
   21. Stochastic Molecular Optimization using Generalized Simulated Annealing
       M.A. Moret, P.G. Pascutti, P.M. Bisch and K.C. Mundim
       J. COMPUT. CHEM. 19: (6)647-657, (Apr 1998)

 

   20. A New Simulated Annealing Tehcnique for Non-Linear Optimization
       K.C. Mundim, T.J. Lemaire and A. Bassrei
       5th SBGf-International Congress 1997, Vol.II , 669, (1997)

 

   19. Álgebra de Grassmann e a Teoria Quântica
       K.C. Mundim and M.S.P. Mundim
       Revísta Brasileira de Ensino de Física, 19 (2), 209, (1997)

 

   18. Molecular Dynamics of Peptides at Membrane-Water Interfaces
       P.G. Pascutti , E.P.G. Areas, A.S. Ito, K.C. Mundim and P.M. Bisch
       PROG BIOPHYS MOL BIO 65 : PA340-PA340 Suppl. 1, (1996)

 

   17. Stable states in Ferroelectric Liquid Crystals
       P. Pitanga, K.C. Mundim and A. Ribeiro Filho
       PHYS STATUS SOLIDI B 197: (2) 517-524, (Oct 1996)

 

   16. Geometry optimization and conformational analysis through generalized simulated annealing
       K.C. Mundim and C. Tsallis
       INT J QUANTUM CHEM 58: (4) 373-381, (May 1996)
 
   15. Molecular Dynamics Simulations of Signal Sequences at a Membrane/Water Interface
       E.P.G. Areas, P.G. Pascutti, S. Schreier, K.C. Mundim and P.M. Bisch
       J PHYS CHEM-US 99: (40) 14885-14892, (Oct 1995)
 
   14. Molecular-Dynamics at a Cytoplasm/Membrane Interface of a signal Sequence from
       an Escherichia-coli Maltoporin
       E.P.G. Areas, P.G. Pascutti, S. Schreier, K.C. Mundim and P.M. Bisch
       BRAZ J MED BIOL RES 27: (2)  527-533, (Feb 1994)
 
   13. Hamiltonian-Dynamics of the Landau Model of Ferroelectric Liquid-Crystals (II)
       P. Pitanga, A. Ribeiro Filho and K.C. Mundim
       PHYS STATUS SOLIDI B 183: (1) 103-115, (May 1994)
 
   12. Multicenter Bond Index- Grassmann Algebra and N-Order Density-Functional
       K.C. Mundim, M. Giambiagi and M.S. de Giambiagi
       J PHYS CHEM-US 98: (24) 6118-6119, (Jun 1994)
 
   11. Modelagem Molecular e Mapeamento de Mínimos por Termalização
       K.C. Mundim
       Anais: Seminários de Computação Aplicada, 109-113 (1994)
 
   10. Hamiltonian-Dynamics of the Landau Model of Ferroelectric Liquid-Crystals (I)
       K.C. Mundim, P. Pitanga and A. Ribeiro Filho
       PHYS STATUS SOLIDI B 179: (1) 53-58 SEP 1993
 
    9. Molecules Built-Up from Atomic Groups
       K.C. Mundim and J.M. Pires
       THEOCHEM-J MOL STRUC 101: (1-2) 13-18 MAY 1993
 
    8. Group-Group Bond Index for Molecular Systems
       M. Giambiagi, M.S. de Ggiambiagi and K.C. Mundim
       J CHEM SOC FARADAY TRANS. 88: (20) 2995-2999 OCT 21 1992
 
    7. Sur Le Calcul de Grandeurs Observables de Dimension Zero
       K.C. Mundim and A. Laforgue
       CR ACAD SCI II 312: (12) 1419-1424 JUN 6 1991
 
    6. Definition of a Multicenter Bond Index
       M. Giambiagi, M.S. de Giambiagi and K.C. Mundim
       Struct. Chem. 1:  423-427  1990

 

    5. Molecular Invariants- Atomic Group Valence
       K.C. Mundim, M. Giambiagi and M.S. de Giambiagi
       NUOVO CIMENTO D 12: (6) 765-769 JUN 1990
 
    4. Projector in Constrained Quantum Dynamics
       P. Pitanga and K.C. Mundim
       NUOVO CIMENTO  10 1A: (2) 345-352 FEB 1989

 

    3. Anticommuting Space - An Alternative Formulation of the Wavefunction Antisymmetry Description
       K.C. Mundim
       J PHYS-PARIS  50: (1) 11-17 JAN 1989

 

    2. Relations Between the Density matrix and Thermodynamical Potential
       P. Pitanga and K.C. Mundim
       Notas de Físicas; CBPF-NF-018/88 RJ

 

    1. CNDO : Softness/Hardness 
       K.C. Mundim and J.M Pires
       Quantum Chemistry Programm Exchange 8, n.3 (1988) 121