Return to Main-Page

  PhD and MSc Thesis (Graduated Students)

          Determinação de Hiper-Superfícies de Energia para Sistemas Tri-atômicos      download

              usando o Método Generalized Simulated Annealing    (Curt Max Panisset)   

           Estudo Ab-Initio da Adsorção de Boro sobre Matriz de Tungstênio                download

              e o crescimento de Filmes Fino     (Ronan Rodrigues Braga)

          Dinâmica Hamiltoniana, Sólitons e Funções Elípticas em                                  download

              Cristais Líquidos Ferroelétricos      ( Francisco Alexandre de Melo Castro)

          Avaliação in silico de inserções com boro em moléculas com                         download
             atividade farmacológica   (Adão Lincon Bezerra Montel)

          Uma Abordagem Sobre os Índices de Ligação e sua Aplicação no                  download

              Estudo das Ligações Dihidrogênio   (Fernando Cesário Rangel)

          Um Procedimento Analítico para Cálculo das Integrais Bi-eletrônicas              download

              Em Métodos de Mecânica Quântica Molecular   (Heibbe C. B. de Oliveira)

          Formulações Alternativas para a Dinâmica de Reações de Núcleos                 download
             Utilizando as q-Funções   (Cristiano de S. Esteves)

          Estudo dos Processos de Intercalação e Difusão de Água em Nano-Silicatos  download
             Sintéticos por Espalhamento e Absorção de Raios-X de Sincrotron   (Luciano Ribeiro)

          Estudo Teórico das Ligações Dihidrogênio com Base nos Índices de               download
             Ligação Multicêntricos   (Alessandra Meireles Rezende)

          Sobre a existência de correlação entre o Índice de Ligação e o                       download
             pKa molecular   (João Rodolfo Faria)

          Metodologias Alternativas para o Aumento da Performance Computacional    download
             no Cálculo de Estrutura Eletrônica de Átomos e Moléculas   (Fernando Cesário Rangel)

          Líquidos iônicos: efeito da temperatura sobre a condutividade iônica-              download
             - Uma descrição através da teoria de Arrhenius deformada   (Ludmila Galdino Cândido)


  Some Unpublished Pre-Preprints


Adictional Texts: 
Método de Integrais de Trajetória e Sistemas Pseudo-Clássicos  Não-Relativísticos  download
Uma Formulação Alternativa para a Teoria dos Orbitais Moleculares Baseada na Álgebra de Grassmann download
                                     
(Kleber C. Mundim)  


                                    General Publications

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


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


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


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


  H.C.B.de Oliveira, F.C.Rangel, C.S. Esteves, F.M.C.Vieira and Kleber C. Mundim

        Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method   download

        J. Phys. Chem. A - Volume 113, 14691–14698, (2009)


  Kleber C. Mundim e Vilma C. T. Delavy
        Otimização Global de Processos Usando o Método Generalized Simulated Annealing     download

        Processos Químicos,  Volume 4,  9-23, (2009)

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

Heibbe C. B. de Oliveira, Cristiano S. Esteves, Ricardo Gargano,
        Marco A. Chaer Do Nascimento, Luiz A. C. Malbouisson, Kleber C. Mundim
        Molecular properties calculations using the q-integral method

        Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2540 - 2549, (2008)


M. D. De Andrade, M. A. C. Nascimento, K. C. Mundim, A. M. C. Sobrinho, L. A. C. Malbouisson
        Atomic basis sets optimization using the generalized simulated annealing approach:
        New basis sets for the first row elements

        Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2486 - 2498, (2008)


M. D. de Andrade, K. C. Mundim, L. A. C. Malbouisson
        Convergence of the generalized simulated annealing method with independent parameters
        for the acceptance probability, visitation distribution, and temperature functions

        Int. Journal of Quantum Chemistry, Volume 108 Issue 13, Pages 2392 - 2397, (2008)


  Micael Dias De Andrade, Marco Nascimento, Kleber C. Mundim, Luiz Malbouisson

         GSA algorithm applied to electronic structure II: UHF-GSA method

         Int. Journal of Quantum Chemistry, Volume 106, Issue 13, Pages: 2700-2705, ( 2006)
 

  C.S. Esteves, H.C.B. de Oliveira, L. Ribeiro, R. Gargano, K.C. Mundim

         Modeling diatomic potential energy curves through the generalized exponential function

         Chemical Physics Letters, Volume 427, Issues 1-3, Pages 10-13, ( 2006)

 

  K. C. Mundim, et al.

         Livro: "Desafios da Educação a Distância na Formação de Professores" download

          Editor: Secretaria da Educação a Distância -MEC

          Ministério da Educação  (CDU 37.018.43-81), (2006)


  M.A.Moret, P.G.Pascutti, P.M.Bisch, M.S.P.Mundim, K. C. Mundim
        Classical and quantum conformational analysis using Generalized Genetic Algorithm 
        Physica A,  363, 260-268 (2006)

 

   P.G. Pascutti,  F.P. Agostini, C. Osthoff, K.C. Mundim and M.A. Moret   

       Peptide conformational search using Generalized Simulated Annealing method

       European Biophysical Journal, 34 (6), 793 (2005)

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

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

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

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

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

  Kleber C. Mundim
      Modelagem Molecular Aplicada a Sólidos e Biomoléculas,                
download    
       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).

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

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

   S. Dorfman, R. Braga, K.C. Mundim, D. Fuks, A. Gordon, J. Felsteiner
         Nonempirical Potential in Modelling of Boron Adhesion on
         a <100> Tungsten Surface
         J. PHYS.: CONDENS. MATTER, 15, 17-27 (2003)

    S. Dorfman, D. Fuks, L.A.C. Malbouisson and K.C. Mundim
          Non-empirical Study of the Sliding Process in the S3 <111> grain
          Boundaryin Tungsten
          COMP. MATERIAL SCI., 27, 199-203, (2003)

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

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

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

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

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

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

  D. E. Ellis and K.C. Mundim
        Electroceramics : Modeling of Grain Boundaries, Interfaces, and Defects

       
EncYclopedia of  Materials:  Science and Technology   
        pp. 2504-2510, ( 2001)     ISBN: 0-08-0431526

  D. Fuks, K.C. Mundim, V. Liubich et al.
        Modeling of the sliding resistance of Sigma(3)< 111 > tungsten grain boundary:
        influence of boron additive
        COMPOS PART A-APPL S 32: (3-4) 591-594, (2001)

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

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

  S. Dorfman, V. Liubich, D. Fuks, K.C. Mundim et al.
        Simulations of decohesion and slip of the Sigma(3) < 111 > grain boundary in tungsten with
        non-empirically derived interatomic potentials: the influence of boron interstitials
         J. PHYS-CONDENS MAT 13: (31) 6719-6740, (2001)

  S. Dorfman, K.C. Mundim,  V. Liubich, S. Dorfman, et al.
         Sliding and decohesion of Sigma(3)< 111 > grain boundary in tungsten: Monte Carlo
        simulations with many-body ab initio potentials
         J APPL PHYS 90: (2) 705-712, (2001)

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

   Kleber C. Mundim, V. Liubich, Simon Dorfman, J. Felsteiner,  David Fuks and G. Borstel
        Relaxation of atoms in the tungsten  S03< 111 > grain boundary
        with and without boron interstitials
        SOLID STATE COMMUN 118: (6) 301-304, (2001)

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

  D. Fuks, K.C. Mundim,  V. Liubich, S. Dorfman, J. Felsteiner and G. Borstel
          Modeling of the sliding resistance of  S3< 111 > tungsten grain boundary :
          influence of boron additive
          Composites: Part A, 32, 591-594 (2001)

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

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

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

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

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

   KC Mundim, V Liubich, S Dorfman, J Felsteiner, D Fuks, G. Borsteel
         Tungsten-based composites relaxation of atoms in tungsten
         S3 <111> grain boundary with and without boron
        Advancing with Composites –pp 69-75, (May 2000),  Editor : I. Crivelli Visconti

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

    D. Fuks, K.C. Mundim, V. Liubich, S. Dorfman
        Nonempirical simulations of S3< 111 > tungsten grain boundary with boron atoms
        SURF REV LETT 6: (5) 705-718 OCT 1999

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

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

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

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

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

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

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

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

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

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

  K.C. Mundim and C. Tsallis
        Geometry optimization and conformational analysis through generalized
        simulated annealing
        INT J QUANTUM CHEM 58: (4) 373-381, (May 1996)
 
  E.P.G. Areas, P.G. Pascutti, S. Schreier, K.C. Mundim and P.M. Bisch
        Molecular Dynamics Simulations of Signal Sequences at a
        Membrane/Water Interface
        J PHYS CHEM-US 99: (40) 14885-14892, (Oct 1995)
 

  E.P.G. Areas, P.G. Pascutti, S. Schreier, K.C. Mundim and P.M. Bisch
        Molecular-Dynamics at a Cytoplasm/Membrane Interface of a signal
        Sequence from an Escherichia-coli Maltoporin

        BRAZ J MED BIOL RES 27: (2)  527-533, (Feb 1994)
 
  P. Pitanga, A. Ribeiro Filho and K.C. Mundim
        Hamiltonian-Dynamics of the Landau Model of Ferroelectric Liquid-Crystals (II)
        PHYS STATUS SOLIDI B 183: (1) 103-115, (May 1994)
 
  K.C. Mundim, M. Giambiagi and M.S. de Giambiagi
        Multicenter Bond Index- Grassmann Algebra and N-Order Density-Functional
        J PHYS CHEM-US 98: (24) 6118-6119, (Jun 1994)
 

  K.C. Mundim
        Modelagem Molecular e Mapeamento de Mínimos por Termalização
        Anais: Seminários de Computação Aplicada, 109-113 (1994)


    K.C. Mundim, P. Pitanga and A. Ribeiro Filho

        Hamiltonian-Dynamics of the Landau Model of Ferroelectric Liquid-Crystals (I)
        PHYS STATUS SOLIDI B 179: (1) 53-58 SEP 1993
 
  K.C. Mundim and J.M. Pires
        Molecules Built-Up from Atomic Groups
        THEOCHEM-J MOL STRUC 101: (1-2) 13-18 MAY 1993
 
  M. Giambiagi, M.S. de Ggiambiagi and K.C. Mundim
       Group-Group Bond Index for Molecular Systems
        J CHEM SOC FARADAY TRANS. 88: (20) 2995-2999 OCT 21 1992
 
  K.C. Mundim and A. Laforgue
        Sur Le Calcul de Grandeurs Observables de Dimension Zero
        CR ACAD SCI II 312: (12) 1419-1424 JUN 6 1991
 

   M. Giambiagi, M.S. de Giambiagi and K.C. Mundim
        Definition of a Multicenter Bond Index
        Struct. Chem. 1:  423-427  1990


       K.C. Mundim, M. Giambiagi and M.S. de Giambiagi

        Molecular Invariants- Atomic Group Valence
        NUOVO CIMENTO D 12: (6) 765-769 JUN 1990
 
  P. Pitanga and K.C. Mundim
        Projector in Constrained Quantum Dynamics       download
        NUOVO CIMENTO  10 1A: (2) 345-352 FEB 1989
 
  K.C. Mundim
        Anticommuting Space - An Alternative Formulation of the
        Wavefunction Antisymmetry Description
        J PHYS-PARIS  50: (1) 11-17 JAN 1989

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

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