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1

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

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

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 157 KB

english, 2006

2

Geometry optimization and conformational analysis through generalized simulated annealing

Kleber C. Mundim, Constantino Tsallis

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 1.54 MB

english, 1996

3

Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing

Alessandra F.A. Vilela, J.J. Soares Neto, Kleber C. Mundim, Maria Suely P. Mundim, Ricardo Gargano

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 347 KB

english, 2002

4

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

Vincenzo Aquilanti, Kleber Carlos Mundim, Munusamy Elango, Steven Kleijn, Toshio Kasai

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 532 KB

english, 2010

5

From statistical thermodynamics to molecular kinetics: the change, the chance and the choice

Aquilanti, Vincenzo, Borges, Ernesto P., Coutinho, Nayara D., Mundim, Kleber C., Carvalho-Silva, Valter H.

Journal:

Rendiconti Lincei. Scienze Fisiche e Naturali (Accademia Nazionale dei Lincei)

Year:

2018

Language:

english

File:

PDF, 2.73 MB

english, 2018

6

Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation

Pascutti, Pedro G., Mundim, Kleber C., Ito, Amando S., Bisch, Paulo M.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 347 KB

english, 1999

7

Embedded cluster and supercell study of the structure of the interstitial Cu–C solid solutions

Donald E. Ellis, Simon Dorfman, David Fuks, Ronit Evenhaim, Kleber C. Mundim

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 330 KB

english, 1998

8

An analytical procedure to evaluate electronic integrals for molecular quantum mechanical calculations

Kleber Carlos Mundim

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2005

Language:

english

File:

PDF, 442 KB

english, 2005

9

Use of generalized exponential function to build three-dimensional reactive surfaces

Lucas R. Salviano, Cristiano S. Esteves, Heibbe C.B. de Oliveira, Kleber C. Mundim, Luciano Ribeiro, Ricardo Gargano

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2010

Language:

english

File:

PDF, 694 KB

english, 2010

10

Calculation of DFT molecular properties using the -Integral method

Fernando C. Rangel, Heibbe C.B. de Oliveira, Adão L.B. Montel, Kleber C. Mundim

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2010

Language:

english

File:

PDF, 408 KB

english, 2010

11

Diesel-like fuel obtained by pyrolysis of vegetable oils

Daniela G. Lima, Valerio C.D. Soares, Eric B. Ribeiro, Daniel A. Carvalho, Érika C.V. Cardoso, Flávia C. Rassi, Kleber C. Mundim, Joel C. Rubim, Paulo A.Z. Suarez

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2004

Language:

english

File:

PDF, 111 KB

english, 2004

12

Simulations of initial stages of boron deposition on (1 1 0) tungsten surface

Simon Dorfman, Ronan R. Braga, Kleber C. Mundim, David Fuks

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 390 KB

english, 2004

13

The Na + HF reactive probabilities calculations using two different potential energy surfaces

L.E. Espinola López, Ricardo Gargano, Kleber C. Mundim, J.J. Soares Neto

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 259 KB

english, 2002

14

Relaxation of atoms in the tungsten Σ3(111) grain boundary with and without boron interstitials

Kleber C Mundim, Vlad Liubich, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel

Journal:

Solid State Communications

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

15

Effect of cross-links on the autocatalytic polymerization of RNA-like chains

Ladário da Silva, Kleber Carlos Mundim, Constantino Tsallis

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

1998

Language:

english

File:

PDF, 174 KB

english, 1998

16

Nonempirical simulations of boron interstitials in tungsten

Kleber C. Mundim, Vlad Liubich, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel

Journal:

Physica B: Condensed Matter

Year:

2001

Language:

english

File:

PDF, 356 KB

english, 2001

17

Atomistic study of interaction zone at copper–carbon interfaces

Simon Dorfman, Kleber C Mundim, David Fuks, Alex Berner, Donald E Ellis, Jan Van Humbeeck

Journal:

Materials Science and Engineering: C

Year:

2001

Language:

english

File:

PDF, 48 KB

english, 2001

18

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

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 560 KB

english, 2002

19

Quasiclassical trajectory calculations of isotopic reactions Na + XF → NaF + X (X = D, T and Mμ) on two different potential energy surfaces

Alessandra F. A. Vilela, Ricardo Gargano, Kleber C. Mundim, J. J. Soares Neto

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 90 KB

english, 2003

20

Stochastic molecular dynamics in simulations of metalloid impurities in metals

David Fuks, Simon Dorfman, Kleber C. Mundim, Donald E. Ellis

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 543 KB

english, 2001

21

Molecular properties calculations using the q-integral method

Heibbe C. B. de Oliveira, Cristiano S. Esteves, Ricardo Gargano, Marco A. Chaer Do Nascimento, Luiz A. C. Malbouisson, Kleber C. Mundim

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 279 KB

english, 2008

22

Definition of a multicenter bond index

Mario Giambiagi, Myriam S. Giambiagi, Kleber C. Mundim

Journal:

Structural Chemistry

Year:

1990

Language:

english

File:

PDF, 385 KB

english, 1990

23

Molecular dynamics simulation ofα-melanocyte stimulating hormone in a water-membrane model interface

Pedro Geraldo Pascutti, Lea Jaccoud El-Jaik, Paulo Mascarello Bisch, Kleber Carlos Mundim, Amando Siuiti Ito

Journal:

European Biophysics Journal

Year:

1999

Language:

english

File:

PDF, 541 KB

english, 1999

24

Molecules built up from atomic groups

Kleber C. Mundim, Jose M. Pires

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 493 KB

english, 1993

25

Non-empirical study of the sliding process in the Σ3(1 1 1) grain boundary in tungsten

Simon Dorfman, David Fuks, Luiz A.C. Malbouisson, Kleber C. Mundim

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 462 KB

english, 2003

26

Fully relativistic rovibrational energies and spectroscopic constants of the lowest( { ext{X}}:(1)0_g^{ + } ), A′:(1)2u, A:(1)1u,( { ext{B}}prime :(1)0_u^{ - } )and( { ext{B}}:(1)0_u^{ + } )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. de Oliveira

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 217 KB

english, 2012

27

Multicenter Bond Index: Grassmann Algebra and N-Order Density Functional

Mundim, Kleber C., Giambiagi, Mario, de Giambiagi, Myriam S.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 181 KB

english, 1994

28

Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution

Silva, Valter H.C., Aquilanti, Vincenzo, de Oliveira, Heibbe C.B., Mundim, Kleber C.

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 612 KB

english, 2013

29

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function

Rangel, Fernando C., Mamiya, Arthur A., de Oliveira, Heibbe C. B., Vieira, Fernando M. C., Mundim, Kleber C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 794 KB

english, 2013

30

Group?group bond index for molecular systems

Giambiagi, Mario, de Giambiagi, Myriam S., Mundim, Kleber C.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1992

Language:

english

File:

PDF, 548 KB

english, 1992

31

Sliding and decohesion of Σ[sub 3]〈111〉 grain boundary in tungsten: Monte Carlo simulations with many-body ab initio potentials

Dorfman, Simon, Mundim, Kleber C., Liubich, Vlad, Fuks, David

Journal:

Journal of Applied Physics

Year:

2001

Language:

english

File:

PDF, 575 KB

english, 2001

32

An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects

Morais, Sara F. de A., Mundim, Kleber C., Ferreira, Daví A. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.70 MB

english, 2015

33

Decohesion of Σ 3 (111) Grain Boundary in Tungsten with Boron Interstitial

Mundim, Kleber, Dorfman, Simon, Fuks, David

Journal:

Surface Review and Letters

Year:

2003

Language:

english

File:

PDF, 514 KB

english, 2003

34

Modeling of Boron Adsorption on the (110) Tungsten Surface

Dorfman, Simon, Braga, Ronan R., Mundim, Kleber C., Fuks, David

Journal:

Surface Review and Letters

Year:

2003

Language:

english

File:

PDF, 258 KB

english, 2003

35

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction

Coutinho, Nayara D., Silva, Valter H. C., de Oliveira, Heibbe C. B., Camargo, Ademir J., Mundim, Kleber C., Aquilanti, Vincenzo

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 516 KB

english, 2015

36

Description of the effect of temperature on food systems using the deformed Arrhenius rate law: deviations from linearity in logarithmic plots vs. inverse temperature

Coutinho, Nayara D., Silva, Valter H. C., Mundim, Kleber C., de Oliveira, Heibbe C. B.

Journal:

Rendiconti Lincei

Year:

2015

Language:

english

File:

PDF, 836 KB

english, 2015

37

Simulations of decohesion and slip of the Σ 3 ⟨111⟩ grain boundary in tungsten with non-empirically derived interatomic potentials: the influence of boron interstitials

Dorfman, Simon, Liubich, Vlad, Fuks, David, Mundim, Kleber C

Journal:

Journal of Physics Condensed Matter

Year:

2001

Language:

english

File:

PDF, 609 KB

english, 2001

38

Molecular Dynamics Simulations of Signal Sequences at a Membrane/Water Interface

Areas, Elizabeth P. G., Pascutti, Pedro G., Schreier, Shirley, Mundim, Kleber C., Bisch, Paulo M.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.85 MB

english, 1995

39

NONEMPIRICAL SIMULATIONS OF Σ 3 < 111> TUNGSTEN GRAIN BOUNDARY WITH BORON ATOMS

FUKS, DAVID, MUNDIM, KLEBER, LIUBICH, VLAD, DORFMAN, SIMON

Journal:

Surface Review and Letters

Year:

1999

Language:

english

File:

PDF, 816 KB

english, 1999

40

Nonempirical potentials in modelling of boron adhesion on a (110) tungsten surface

Dorfman, Simon, Braga, Ronan R, Mundim, Kleber C, Fuks, David, Gordon, Alex, Felsteiner, Joshua

Journal:

Journal of Physics Condensed Matter

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003

41

A model for diffusive systems: Beyond the Arrhenius mechanism

Rosa, A.C.P., Vaveliuk, Pablo, Mundim, Kleber C., Moret, M.A.

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2016

Language:

english

File:

PDF, 710 KB

english, 2016

42

Stereodirectional Origin of Anti-Arrhenius Kinetics for a Tetra-Atomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr

Coutinho, Nayara Dantas, Aquilanti, Vincenzo, Silva, Valter Henrique Carvalho, Camargo, Ademir J., Mundim, Kleber Carlos, de Oliveira, Heibbe Cristhian Benedito

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 3.05 MB

english, 2016

43

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

Carvalho-Silva, Valter H., Aquilanti, Vincenzo, de Oliveira, Heibbe C. B., Mundim, Kleber C.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 821 KB

english, 2016

44

Performance and parameterization of the algorithm Simplified Generalized Simulated Annealing

Dall'Igna Júnior, Alcino, Silva, Renato S., Mundim, Kleber C., Dardenne, Laurent E.

Journal:

Genetics and Molecular Biology

Year:

2004

Language:

english

File:

PDF, 1.99 MB

english, 2004

45

Anticommuting space : an alternative formulation of the wavefunction antisymmetry description

Mundim, Kleber C.

Journal:

Journal de Physique

Year:

1989

File:

PDF, 503 KB

1989

46

Temperature coefficient (Q10) and its applications in biological systems: Beyond the Arrhenius theory

Mundim, Kleber C., Baraldi, Solange, Machado, Hugo G., Vieira, Fernando M.C.

Journal:

Ecological Modelling

Year:

2020

File:

PDF, 4.27 MB

2020

47

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates

A. Morais, Sara. F. de, Mundim, Kleber C., Ferreira, DavÃ A. C.

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 1.11 MB

2020