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1

A DFT study of nitration of benzene by acyl nitrate catalyzed by zeolites

Alexander Martins Silva, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 351 KB

english, 2004

2

Using an interval branch-and-bound algorithm in the Hartree–Fock method

Carlile C. Lavor, Thiago Messias Cardozo, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

3

Ab Initio Calculations of Absolute p K a Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids

Silva, Clarissa O., da Silva, Edilson C., Nascimento, Marco Antonio Chaer

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 163 KB

english, 2000

4

Ab Initio Calculations of Absolute p K a Values in Aqueous Solution I. Carboxylic Acids

da Silva, Clarissa O., da Silva, Edilson C., Nascimento, Marco Antonio Chaer

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 99 KB

english, 1999

5

The Quantum Interference Contribution to the Dipole Moment of Diatomic Molecules

Sousa, David Wilian Oliveira de, Nascimento, Marco Antonio Chaer

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 806 KB

english, 2018

6

The consequences of neglecting permutation symmetry in the description of many-electrons systems

Nascimento, Marco Antonio Chaer

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 2.26 MB

english, 2018

7

Dielectric constant and density of water as a function of pressure at constant temperature

Floriano, Wely Brasil, Nascimento, Marco Antonio Chaer

Journal:

Brazilian Journal of Physics

Year:

2004

Language:

english

File:

PDF, 113 KB

english, 2004

8

Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters

Tenorio, Bruno Nunes Cabral, Nascimento, Marco Antonio Chaer, Rocha, Alexandre Braga

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.26 MB

english, 2019

9

Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters

Tenorio, Bruno Nunes Cabral, Nascimento, Marco Antonio Chaer, Rocha, Alexandre Braga

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.26 MB

2019

10

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Cabral Tenorio, Bruno Nunes, Chaer Nascimento, Marco Antonio, Rocha, Alexandre Braga, Coriani, Sonia

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.66 MB

english, 2019

11

Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Cabral Tenorio, Bruno Nunes, Chaer Nascimento, Marco Antonio, Rocha, Alexandre Braga, Coriani, Sonia

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.66 MB

2019

12

X-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Adsorption Spectra on Graphene

Tenorio, Bruno Nunes Cabral, Nascimento, Marco Antonio Chaer, Rocha, Alexandre Braga

Journal:

Journal of Physical Chemistry A

Year:

2020

Language:

english

File:

PDF, 2.38 MB

english, 2020

13

Theoretical characterization of the ground state of the alkaline-earth monocarbides: Ordering of the two lower-lying states of the BeC, MgC, and CaC molecules

Clarissa O. Da Silva, Fábio Eduardo C. Teixeira, José André T. Azevedo, Edilson C. Da Silva, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 425 KB

english, 1996

14

Computational Chemistry of Acids

Clarissa Oliveira Silva, Marco Antonio Chaer Nascimento

Journal:

Year:

2002

File:

PDF, 23 KB

2002

15

AB initio and configuration interaction calculations for some σ → π* superexcited states of the trans-1,3-butadiene molecule

Edilson Clemete Da Silva, Marco Antonio-Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 266 KB

english, 1987

16

Ab initio magnetic shielding tensors of malonaldehyde

John Simon Craw, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 502 KB

english, 1990

17

Ab initio 13C shielding parameters in acetylene clusters

John Simon Craw, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 489 KB

english, 1990

18

A CASSCF description of the nπ* singlet and triplet electronic excited states of the trans-glyoxal molecule

Eduardo Hollauer, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 290 KB

english, 1991

19

A generalized multistructural (GMS) description of the photoelectron spectra of the trans-glyoxal molecule

Eduardo Hollauer, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 463 KB

english, 1993

20

Photoelectron spectra of some dipeptides containing glycine

Guy Richer, Camille Sandorfy, Marco Antonio Chaer Nascimento

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1984

Language:

english

File:

PDF, 448 KB

english, 1984

21

A density functional study on the nature of the adsorption complex between isobutane and H-ZSM5 and its implication for the mechanism of activation of alkane molecules over H-ZSM5 zeolite

Ivan Milas, Alexander Martins Silva, Marco Antonio Chaer Nascimento

Journal:

Applied Catalysis A: General

Year:

2008

Language:

english

File:

PDF, 1.26 MB

english, 2008

22

A density functional study of some silver cluster hydrides

João Otávio M.A. Lins, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 222 KB

english, 2004

23

Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism × the 1-step concerted mechanism

Marcio Soares Pereira, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 306 KB

english, 2005

24

A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites

Ivan Milas, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 209 KB

english, 2006

25

Characterization of clusters produced by electronic sputtering

Franciso Alberto Fernandez-Lima, Cassia Ribeiro Ponciano, Enio Frota da Silveira, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 270 KB

english, 2006

26

Experimental and theoretical characterization of the clusters produced by 337 nm UV laser

Francisco Alberto Fernandéz-Lima, Cássia Ribeiro Ponciano, Enio Frota da Silveira, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 265 KB

english, 2007

27

An experimental and theoretical description of the (NH3)n−1{NH3–H–H2O}+ cluster ions produced by fast ion bombardment

Francisco Alberto Fernandez-Lima, Thiago Messias Cardozo, Enio Frota da Silveira, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 432 KB

english, 2009

28

Reformulation in mathematical programming: An application to quantum chemistry

Leo Liberti, Carlile Lavor, Nelson Maculan, Marco Antonio Chaer Nascimento

Journal:

Discrete Applied Mathematics

Year:

2009

Language:

english

File:

PDF, 518 KB

english, 2009

29

On the calculated first hyperpolarizability of substituted tri-cyclohexadien-2-yl-amines: Novel targets for experimental research

Thiago Messias Cardozo, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 248 KB

english, 2007

30

A density-functional study of the dehydrogenation reaction of isobutane over zeolites

Ivan Milas, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 270 KB

english, 2001

31

The dehydrogenation and cracking reactions of isobutane over the ZSM-5 zeolite

Ivan Milas, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

32

Transition energies and optical oscillator strengths for inner-shell excitations of a quark nitrogen molecule

AndréGustavo Horta Barbosa, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 220 KB

english, 1997

33

Ground state of the beryllium atom: Reinvestigation based on a proper independent particle model

André Gustavo Horta Barbosa, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 108 KB

english, 2004

34

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

35

Influence of oxygen vibrational excitation on HS + O2 reactive collisions

Juan de Dios Garrido, Marco Antonio Chaer Nascimento, Maikel Yusat Ballester

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 140 KB

english, 2010

36

Cumulative BK approximation as a method to select configurations for CI calculations of transition energies

Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 302 KB

english, 1983

37

Ground and first excited states of fractionally charged sodium atoms

A. C. Pavão, John Simon Craw, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

1993

Language:

english

File:

PDF, 302 KB

english, 1993

38

Theoretical description of the low-lying valence states of the MgC molecule

Clarissa O. Da Silva, Edilson C. Da Silva, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 587 KB

english, 1995

39

The Quitel-2002

Oscar N. Ventura, Marco Antonio Chaer Nascimento, Julián Echave

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

40

A generalized multi-structural wavefunction. The He+2 molecule as an example

Eduardo Hollauer, Marco Antonio Chaer Nascimento

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 697 KB

english, 1991

41

Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions

Marco Antonio Chaer Nascimento

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 212 KB

english, 1997

42

Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites

João Otávio Millan de Albuquerque Lins, Marco Antonio Chaer Nascimento

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 246 KB

english, 1997

43

Experimental and Theoretical Studies of (CsI)nCs+ Cluster Ions Produced by 355 nm Laser Desorption Ionization

Fernandez-Lima, F. A., Becker, C., Gillig, K., Russell, W. K., Nascimento, Marco Antonio Chaer, Russell, D. H.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 754 KB

english, 2008

44

Does the H+5 hydrogen cluster exist in dense interstellar clouds?

Mario Barbatti, Marco Antonio Chaer Nascimento

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 779 KB

english, 2012

45

An MCSCF+CI calculation of the H3CAlH and H3CAlH bond dissociation energies

Soraia Costa Silva, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 516 KB

english, 1993

46

A generalized valence bond + configuration interaction description of the P2O molecule

Solange Regina Blaszkowski, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 642 KB

english, 1993

47

A generalized multistructural description of the ground state of ozone and water molecules

Wely Brasil Floriano, Solange Regina Blaszkowski, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 629 KB

english, 1995

48

Alkali halide clusters produced by fast ion impact

Francisco Alberto Fernandez-Lima, Marco Antonio Chaer Nascimento, Enio Frota da Silveira

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2012

Language:

english

File:

PDF, 389 KB

english, 2012

49

Theoretical investigation of the methane activation reaction on protonated zeolite from generalized valence-bond plus configuration interaction calculations

João Otávio Milam de Albuquerque Lins, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 576 KB

english, 1996

50

Computer simulations of the adsorption process of light alkanes in high-silica zeolites

Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 308 KB

english, 1999