PhD and MSc Thesis (Graduated
Students)
Determinação de
Hiper-Superfícies de Energia para Sistemas Tri-atômicos
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usando o Método Generalized Simulated Annealing (Curt Max Panisset)
Estudo Ab-Initio da Adsorção de
Boro sobre Matriz de Tungstênio
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e o crescimento de Filmes Fino (Ronan Rodrigues Braga)
Dinâmica
Hamiltoniana, Sólitons e Funções Elípticas
em
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Cristais Líquidos Ferroelétricos ( Francisco Alexandre de Melo Castro)
Avaliação in silico de inserções com boro em moléculas com
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atividade farmacológica
(Adão Lincon Bezerra Montel)
Uma Abordagem Sobre os
Índices de Ligação e sua Aplicação no
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Estudo das Ligações
Dihidrogênio (Fernando
Cesário Rangel)
Um Procedimento Analítico para
Cálculo das Integrais Bi-eletrônicas
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Em Métodos de Mecânica
Quântica Molecular (Heibbe C. B. de
Oliveira)
Formulações
Alternativas para a Dinâmica de Reações de
Núcleos
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Utilizando as q-Funções
(Cristiano de S. Esteves)
Estudo dos Processos de
Intercalação e Difusão de Água em
Nano-Silicatos
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Sintéticos por Espalhamento
e Absorção de Raios-X de Sincrotron
(Luciano Ribeiro)
Estudo Teórico das Ligações Dihidrogênio com Base nos Índices de
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Ligação Multicêntricos
(Alessandra Meireles Rezende)
Sobre a existência de correlação entre o Índice de Ligação e o
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pKa molecular
(João Rodolfo Faria)
Metodologias Alternativas para o Aumento da Performance Computacional
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no Cálculo de Estrutura Eletrônica de Átomos e Moléculas
(Fernando Cesário Rangel)
Líquidos iônicos: efeito da temperatura sobre a condutividade iônica-
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- 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Some Unpublished Pre-Preprints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
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Uma Formulação Alternativa para a Teoria dos Orbitais Moleculares Baseada na Álgebra de Grassmann
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(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
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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
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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,
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
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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,
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)
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"
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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
Simulations
of Defect and Diffusion Properties in the Interstitial
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Cu-C
solid Solutions
Proc. MRS Spring Symp.,
San-Francisco, USA, 527, 69-74, (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)
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
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
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
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