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1

Theoretical study of cooperative effects in the homo- and heteromeric hydrogen bond chains (HCN)nHF with n = 1, 2, and 3

Regiane C. M. U. Araújo, Verneck M. Soares, Boaz G. Oliveira, Kelson C. Lopes, Elizete Ventura, Silmar A. Do Monte, Otávio L. Santana, Antônio B. Carvalho, Mozart N. Ramos

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 455 KB

english, 2006

2

A topologia molecular QTAIM e a descrição mecânico-quântica de ligações de hidrogênio e ligações de di-hidrogênio

Oliveira, Boaz G., Araújo, Regiane C. M. U., Ramos, Mozart N.

Journal:

Year:

2010

File:

PDF, 565 KB

2010

3

An ab initio study of the C2H2HF, C2H(CH3)HF and C2(CH3)2HF hydrogen-bonded complexes

Mozart N. Ramos, Kelson C. Lopes, Washington L.V. Silva, Alessandra M. Tavares, Fátima A. Castriani, Silmar A. do Monte, Elizete Ventura, Regiane C.M.U. Araújo

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2006

Language:

english

File:

PDF, 293 KB

english, 2006

4

Vibrational intensities and directions of the dipolar derivatives of the trans- C2H2X2 (XF or Cl)

João Bosco P da Silva, Mozart N Ramos, Roy E Bruns

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 102 KB

english, 1999

5

Infrared intensity parameters for furan and thiophene

Nivan B. da Costa Jr., Alfredo M. Simas, Mozart N. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 222 KB

english, 1991

6

An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

Araújo, Regiane C.M.U., Ramos, Mozart N.

Journal:

Journal of the Brazilian Chemical Society

Year:

1998

File:

PDF, 75 KB

1998

7

An IR spectral measure of classical aromaticity in five-and six-membered ring heterocycles: an ab initio study

Sérgio E. Galembeck, Nivan B. da Costa Jr., Mozart N. Ramos, Benício de B. Neto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 622 KB

english, 1993

8

Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl

Silva, João Bosco P. da, Ramos, Mozart N

Journal:

Journal of the Brazilian Chemical Society

Year:

2004

Language:

english

File:

PDF, 65 KB

english, 2004

9

Hydrogen bonds determine the structures of the ternary heterocyclic complexes C2H4O···2HF, C2H5N···2HF and C2H4S···2HF: density functional theory and topological calculations

Boaz G. Oliveira, Regiane C. M. U. Araújo, Antônio B. Carvalho, Mozart N. Ramos

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 668 KB

english, 2011

10

ab initio calculations of the properties of the CNH·NCH and C3 NH·NCH linear complexes

João Bosco, P. da Silva, Mozart N. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 660 KB

english, 1991

11

Synthesis and analgesic profile of novel N-containing heterocycle derivatives: arylidene 3-phenyl-1,2,4-oxadiazole-5-carbohydrazide

Lúcia Fernanda C.C. Leite, Mozart N. Ramos, João Bosco P. da Silva, Ana L.P. Miranda, Carlos A.M. Fraga, Eliezer J. Barreiro

Journal:

Year:

1999

Language:

english

File:

PDF, 183 KB

english, 1999

12

Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7−xNCx(x = 1 − 6): an ab initio investigation

João Bosco P. da Silva, Benício B. Neto, Mozart N. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 380 KB

english, 1997

13

Hydrogen bonds between pyrazine and HX linear acids (X = F, NC, CN and CCH): a theoretical study

Silva, João Bosco P. da, Silva Junior, Mário R., Ramos, Mozart N.

Journal:

Journal of the Brazilian Chemical Society

Year:

2005

File:

PDF, 116 KB

2005

14

HETEROCYCLIC HYDROGEN BONDED COMPLEXES INVOLVING THREE AND FIVE MEMBERS: A QUANTUM CHEMICAL STUDY ABOUT THE CASE OF THE NONLINEARITY ON THE HYDROGEN BONDING

DE OLIVEIRA, BOAZ GALDINO, DE ARAÚJO, REGIANE DE CÁSSIA MARITAN UGULINO, DE CARVALHO, ANTÔNIO BEZERRA, RAMOS, MOZART NEVES

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 344 KB

english, 2007

15

Conformation, electronic structure, and biological activity of antitumour triazenes

Ramos, Mozart N., Pereira, S�rgio R.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1986

Language:

english

File:

PDF, 376 KB

english, 1986

16

The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities

Boaz G. Oliveira, Regiane C. M. U. Araújo, Antônio B. Carvalho, Mozart N. Ramos

Journal:

Journal of Molecular Modeling

Year:

2009

Language:

english

File:

PDF, 397 KB

english, 2009

17

Thiosemicarbazones as Aedes aegypti larvicidal

da Silva, João Bosco P., Navarro, Daniela Maria do A.F., da Silva, Aluizio G., Santos, Geanne K.N., Dutra, Kamilla A., Moreira, Diogo Rodrigo, Ramos, Mozart N., Espíndola, José Wanderlan P., de Olivei

Journal:

European Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 5.48 MB

english, 2015

18

Electron impact mass spectrometry of some 3-[3-(4-aryl)-1,2,4-oxadiazole-5-yl] acyl arylaldehyde hydrazone derivatives

Leite, Lúcia Fernanda C. C., Barreiro, Eliezer J., Ramos, Mozart N., Silva, João Bosco P., Galdino, Suely L., Pitta, Ivan R.

Journal:

Spectroscopy / An International Journal

Year:

2000

Language:

english

File:

PDF, 1.21 MB

english, 2000

19

Comparative study of Green's function matrix elements and charge transfers obtained from different partitioning schemes of molecular charge in hydrogen-bonded complexes

Parnaíba-da Silva, Antenor J., Silva, João Bosco P. da, Gama, A. Arnóbio S. da, Ramos, Mozart N.

Journal:

Journal of the Brazilian Chemical Society

Year:

2006

Language:

english

File:

PDF, 233 KB

english, 2006

20

Effects of wave function modifications on calculated CH vibrational frequencies and infrared intensities of the dihaloethylenes

João Bosco P. da Silva, Mozart N. Ramos, Roy E. Bruns

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 1.19 MB

english, 1997

21

An MNDO study of the CnNH carbenes

Mozart N. Ramos, B.B. Neto, Celso P. De Melo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1985

Language:

english

File:

PDF, 409 KB

english, 1985

22

Transferability of the cis- and trans -Dichloroethylene Atomic Polar Tensors

da Silva, João Bosco P., Ramos, Mozart N., Suto, Elisabete, Bruns, Roy E.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 208 KB

english, 1997

23

A polar tensor calculation of the infrared absorption intensities of formyl fluoride

Omar Machuca Herrera, Mozart N. Ramos, Roy E. Bruns

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1983

Language:

english

File:

PDF, 469 KB

english, 1983

24

An ab initio investigation of HC4NC and C5NH: two candidate molecules for interstellar detection

João Bosco P. da Silva, Benício de B. Neto, Mozart N. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 402 KB

english, 1994

25

Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study

João Bosco P. da Silva, Nivan B. da Costa, Mozart N. Ramos, Rui Fausto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.46 MB

english, 1996

26

A THEORETICAL STUDY ABOUT THE ELECTRONIC COOPERATIVE EFFECT ON HYDROCYANIDE CHAINS USING DFT CALCULATIONS AND AIM TOPOLOGICAL PARAMETERS

DE OLIVEIRA, BOAZ GALDINO, DE ARAÚJO, REGIANE DE CÁSSIA MARITAN UGULINO, SOARES, VERNECK MAIA, RAMOS, MOZART NEVES

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 314 KB

english, 2008

27

AGOA hydration clusters produce the solvation effect on the aziridine ··· hydrofluoric acid complex — A modern proposal

Oliveira, Boaz G., Araújo, Regiane C.M.U., Carvalho, Antônio B., Ramos, Mozart N.

Journal:

Canadian Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 713 KB

english, 2010

28

A multivariate statistical analysis of the QSAR of 2-(substituted phenyl)indan-1,3-diones with hypolipidemic activity

Silva, Aluizio G. da, Ramos, Mozart N.

Journal:

Journal of the Brazilian Chemical Society

Year:

2012

File:

PDF, 650 KB

2012

29

Comparative study of atomic charges derived from infrared intensities and from electrostatic potentials using AM1 and MNDO wavefunctions

Mozart N. Ramos, Benício de B. Neto

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 362 KB

english, 1992

30

Effects of wave function modifications on calculated carbon–hydrogen bond lengths

Kelson C. Lopes, Mozart N. Ramos, Silmar A. do Monte, Elizete Ventura, Regiane C.M.U. Araújo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 197 KB

english, 2006

31

A theoretical study of the hydrogen bonding between the vic-, cis- and trans-C2H2F2 isomers and hydrogen fluoride

Victor H. Rusu, João Bosco P. da Silva, Mozart N. Ramos

Journal:

Journal of Molecular Structure

Year:

2009

Language:

english

File:

PDF, 193 KB

english, 2009

32

A theoretical study of the molecular structures and vibrational spectra of the N2O⋯(HF)2

Nathália B. de Lima, Mozart N. Ramos

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 352 KB

english, 2012

33

An MNDO study of the CnNH carbenes

Mozart N. Ramos, B.B. Neto, Celso P. De Melo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1985

Language:

english

File:

PDF, 443 KB

english, 1985

34

Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target

da Silva, João Bosco P., Hallwass, Fernando, da Silva, Aluizio G., Moreira, Diogo Rodrigo, Ramos, Mozart N., Espíndola, José Wanderlan P., de Oliveira, Ana Daura T., Brondani, Dalci José, Leite, Ana C

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.63 MB

english, 2015

35

ChemInform Abstract: Synthesis and Analgesic Profile of Novel N-Containing Heterocycle Derivatives: Arylidene 3-Phenyl-1,2,4-oxadiazole-5-carbohydrazide.

Lucia Fernanda C. C. Leite, Mozart N. Ramos, Joao Bosco P. da Silva, Ana L. P. Miranda, Carlos A. M. Fraga, Eliezer J. Barreiro

Journal:

Year:

2000

File:

PDF, 29 KB

2000

36

The determination of experimental signs of dipole moment derivatives: G sum rule analysis of allene

Mozart N. Ramos, A.B.M.S. Bassi, Roy E. Bruns

Journal:

Journal of Molecular Spectroscopy

Year:

1981

Language:

english

File:

PDF, 151 KB

english, 1981

37

An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl

Regiane C.M.U Araújo, João Bosco P da Silva, Mozart N Ramos

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

1995

Language:

english

File:

PDF, 613 KB

english, 1995

38

An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Kelson C. Lopes, Flávia S. Pereira, Regiane C.M.U. Araújo, Mozart N. Ramos, Roy E. Bruns

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2004

Language:

english

File:

PDF, 306 KB

english, 2004

39

An ab initio study of the electronic and vibrational properties of pyrazine⋯HX and XH⋯pyrazine⋯HX hydrogen-bonded complexes (X=F, NC, Cl, CN and CCH)

João Bosco P. da Silva, Mário R. Silva Júnior, Mozart N. Ramos, Sérgio E. Galembeck

Journal:

Journal of Molecular Structure

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

40

Effects of wave function modifications on calculated HC and CC stretching frequencies

Kelson C. Lopes, Wallace D. Fragoso, Mozart N. Ramos, Arquimedes M. Pereira, Regiane C. M. U. Araújo

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

41

A theoretical study of the vibrational spectrum of maleimide

Eduardo C. Aguiar, João Bosco P. da Silva, Mozart N. Ramos

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 225 KB

english, 2011

42

Quantitative structure-activity relationships (QSAR) of 4-amino-2,6-diarylpyrimidine-5-carbonitriles with anti-inflammatory activity

Silva, João Bosco P. da, Ramos, Mozart N., Barros Neto, Benício de, Melo, Sebastião José de, Falcão, Emerson Peter da Silva, Catanho, Maria Teresa J. de Almeida

Journal:

Journal of the Brazilian Chemical Society

Year:

2008

File:

PDF, 239 KB

2008

43

A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN

Alessandra M. Tavares, Washington L.V. da Silva, Kelson C. Lopes, Elizete Ventura, Regiane C.M.U. Araújo, Silmar A. do Monte, João Bosco P. da Silva, Mozart N. Ramos

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2006

Language:

english

File:

PDF, 208 KB

english, 2006

44

The electronic structure of the C2H4O···2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study

Boaz G. de Oliveira, Regiane C. M. U. Araújo, Francisco F. Chagas, Antônio B. Carvalho, Mozart N. Ramos

Journal:

Journal of Molecular Modeling

Year:

2008

Language:

english

File:

PDF, 195 KB

english, 2008

45

Small heterocyclics as hydrogen bond acceptors and donors: the case of the C2H3XS···NH3complexes (X

Boaz G. Oliveira, Regiane C. M. U. Araújo, Antônio B. Carvalho, Mozart N. Ramos

Journal:

Structural Chemistry

Year:

2009

Language:

english

File:

PDF, 294 KB

english, 2009

46

Um estudo teórico relativo à não-linearidade da ligação de hidrogênio em sistemas heterocíclicos C2H4O-C2H2 e C2H4S-C2H2

Oliveira, Boaz G., Araújo, Regiane C. M. U., B. Carvalho, Antônio, Ramos, Mozart N.

Journal:

Year:

2007

File:

PDF, 151 KB

2007

47

Green's function matrix elements and charge transfer on the CnNH…CnNH and CnNH…NCnH (n=1 and 3) hydrogen bonded complexes

Antenor J. Parnaı́ba-daSilva, João Bosco P. da Silva, A. Arnóbio, S. da Gama, Mozart N. Ramos

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 215 KB

english, 2002

48

Dissociation of ground and nσ[sup

Lucena, Juracy R., Ventura, Elizete, do Monte, Silmar A., Araújo, Regiane C. M. U., Ramos, Mozart N., Fausto, Rui

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 193 KB

english, 2007

49

Vibrational spectra and structure of the cis and trans conformers of methyl nitrite: an ab initio MO study

João Bosco P. da Silva, Nivan B. da Costa, Mozart N. Ramos, Rui Fausto

Journal:

Journal of Molecular Structure

Year:

1996

Language:

english

File:

PDF, 1.48 MB

english, 1996

50

Hydrogen-bonded complexes of α,β-unsaturated carboxylic esters with phenols: a molecular mechanics study

Jaão Bosco P. da Silva, Gustavo L.C. Moura, Mozart N. Ramos, José J.C. Teixeira-Dias, Rui Fausto

Journal:

Journal of Molecular Structure

Year:

1994

Language:

english

File:

PDF, 567 KB

english, 1994

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