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)