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1

W1CEP theory for computational thermochemistry

Heerdt, Gabriel, Pereira, Douglas Henrique, Custodio, Rogério, Morgon, Nelson Henrique

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 963 KB

english, 2015

2

Theoretical study of the anthropogenic greenhouse gas (SF5CF3) and analysis of the reaction of SF6 with CF

Nelson H. Morgon

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 109 KB

english, 2011

3

Generation of a Chiral Giant Micelle

Ito, Thiago H., Salles, Airton G., Priebe, Jacks P., Miranda, Paulo C. M. L., Morgon, Nelson H., Danino, Dganit, Mancini, Giovanna, Sabadini, Edvaldo

Journal:

Year:

2016

Language:

english

File:

PDF, 1.28 MB

english, 2016

4

Revisiting the Intermolecular Fujiwara Hydroarylation of Alkynes

Godoi, Marla N., de Azambuja, Francisco, Martinez, Pablo David G., Morgon, Nelson H., Santos, Vanessa G., Regiani, Thaís, Lesage, Denis, Dossmann, Heloise, Cole, Richard B., Eberlin, Marcos N., Correi

Journal:

European Journal of Organic Chemistry

Year:

2017

Language:

english

File:

PDF, 1.45 MB

english, 2017

5

Theoretical study of the gas-phase reaction: SF6 + CO+ -> SF5+ + FCO

Morgon, Nelson H., Kennedy, Richard A.

Journal:

Journal of the Brazilian Chemical Society

Year:

2008

File:

PDF, 194 KB

2008

6

Multiply Charged (Di-)Radicals

Fabiane M. Nachtigall, Yuri E. Corilo, Cláudia C. Cassol, Günter Ebeling, Nelson H. Morgon, Jairton Dupont, Marcos N. Eberlin

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 308 KB

english, 2008

7

Multiply Charged (Di-)Radicals

Fabiane M. Nachtigall, Yuri E. Corilo, Cláudia C. Cassol, Günter Ebeling, Nelson H. Morgon, Jairton Dupont, Marcos N. Eberlin

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 308 KB

english, 2008

8

A theoretical study of isomeric C6H4Br− ions

Nelson H. Morgon, Rogério Custodio, JoséM. Riveros

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 586 KB

english, 1995

9

Polar [4+2+] diels-alder cycloaddition to nitrilium and immonium ions in the gas phase: Applications of multiple stage mass spectrometry in a pentaquadrupole instrument

Marcos N. Eberlin, Nelson H. Morgon, Sheng S. Yang, Brian J. Shay, R. Graham Cooks

Journal:

Journal of the American Society for Mass Spectrometry

Year:

1995

Language:

english

File:

PDF, 897 KB

english, 1995

10

Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

Ataualpa A.C. Braga, Nelson H. Morgon, Gregori Ujaque, Agustí Lledós, Feliu Maseras

Journal:

Journal of Organometallic Chemistry

Year:

2006

Language:

english

File:

PDF, 353 KB

english, 2006

11

NH3+N2O3 reaction. High level calculations

Nelson H. Morgon, Aguinaldo R. De Souza, Júlio R. Sambrano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 673 KB

english, 2006

12

Gas-phase nucleophilic reactions in SO2F2: experiment and theory

Nelson H. Morgon, Harrald V. Linnert, Luiz A.G. de Souza, JoséM. Riveros

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 330 KB

english, 1997

13

A universal basis set to be used along with pseudopotentials

Marcelo Giordan, Rogério Custodio, Nelson H. Morgon

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 486 KB

english, 1997

14

Electron affinity of XnGe(OMe)3−n radicals (X = H, F; n = 0–2) and the Ge–H bond dissociation energy

Nelson H. Morgon, José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2001

Language:

english

File:

PDF, 291 KB

english, 2001

15

Photodetachment of FSi(OMe)4− and FGe(OMe)4− anions: an experimental and theoretical study of gas-phase hypervalent Si and Ge species

Luciano A Xavier, Nelson H Morgon, Jair J Menegon, José M Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2002

Language:

english

File:

PDF, 177 KB

english, 2002

16

Gas-phase nucleophilic reactions of Ge(OCH3)4: experimental and computational characterization of pentacoordinated Ge anions

Nelson H. Morgon, Luciano A. Xavier, José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2000

Language:

english

File:

PDF, 501 KB

english, 2000

17

Calculation of proton affinity using the CR-CCSD[T]/ECP method

Nelson H. Morgon

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 91 KB

english, 2006

18

Application of CCSD(T)/(ECP + GCM) for studying gas-phase electron and proton affinities

Nelson H. Morgon

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 83 KB

english, 2008

19

Gas-phase acylium ion transfer reactions mediated by a proton shuttle mechanism

Eudes E. Fileti, Anselmo E. De Oliveira, Nelson H. Morgon, José M. Riveros

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 374 KB

english, 2011

20

Hydrogen bond and the resonance effect on the formamide–water complexes

Renato L. T. Parreira, Giovanni F. Caramori, Nelson H. Morgon, Sérgio E. Galembeck

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 858 KB

english, 2012

21

Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approach

Nelson H. Morgon

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 784 KB

english, 2012

22

Sequential IRMPD of XGe(OEt)4− ions: Gas-phase synthesis of novel oxy-germanium anions

Luciano A. Xavier, Thaciana V. Malaspina, Nelson H. Morgon, Jair J. Menegon, José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2011

Language:

english

File:

PDF, 698 KB

english, 2011

23

Structural analysis of polymer chain packing by semiempirical methods

Aidan Boyle, Nelson Henrique Morgon, Marco-Aurélio De Paoli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 455 KB

english, 1997

24

A method for the determination of the Hartree-Fock limit: application to closed-shell atoms

Nelson Henrique Morgon, Rogério Custodio, JoséRachid Mohallem

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 437 KB

english, 1997

25

Experimental and Theoretical Characterization of FSi(OCH 3 ) 2 (OCH 2 ) - : A Gas Phase Fluoride−Siloxirane Adduct

Morgon, Nelson H., Argenton, Andre B., da Silva, Maria L. P., Riveros, José M.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 523 KB

english, 1997

26

Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

Braga, Ataualpa A. C., Morgon, Nelson H., Ujaque, Gregori, Maseras, Feliu

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 375 KB

english, 2005

27

Isomerization of the Molecular Ion of Allyl Bromide

Morgon, Nelson H., Giroldo, Tatiana, Linnert, Harrald V., Riveros, José M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 688 KB

english, 1996

28

Thermal Stability of Primary S -Nitrosothiols: Roles of Autocatalysis and Structural Effects on the Rate of Nitric Oxide Release

de Oliveira, Marcelo G., Shishido, Sílvia M., Seabra, Amedea B., Morgon, Nelson H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 198 KB

english, 2002

29

Calculation of the Proton and Electron Affinity of Simple Ge-Containing Species Using Density Functional Theory

Morgon, Nelson H., Riveros, José M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 45 KB

english, 1998

30

Molecular Variations in Aromatic Cosolutes: Critical Role in the Rheology of Cationic Wormlike Micelles

Ito, Thiago H., Miranda, Paulo C. M. L., Morgon, Nelson H., Heerdt, Gabriel, Dreiss, Cécile A., Sabadini, Edvaldo

Journal:

Year:

2014

Language:

english

File:

PDF, 5.66 MB

english, 2014

31

Theoretical Calculation of Proton Affinities Using Basis Set Functions Defined by the Generator Coordinate Method

Morgon, Nelson Henrique

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 69 KB

english, 1998

32

Use of in vitro digestion method and theoretical calculations to evaluate the bioaccessibility of Al, Cd, Fe and Zn in lettuce and cole by inductively coupled plasma mass spectrometry

do Nascimento da Silva, Emanueli, Heerdt, Gabriel, Cidade, Mirla, Pereira, Catarinie Diniz, Morgon, Nelson Henrique, Cadore, Solange

Journal:

Microchemical Journal

Year:

2015

Language:

english

File:

PDF, 433 KB

english, 2015

33

Are Benzoic Acids Always More Acidic Than Phenols? The Case of ortho -, meta -, and para -Hydroxybenzoic Acids

Galaverna, Renan S., Bataglion, Giovana A., Heerdt, Gabriel, de Sa, Gilberto F., Daroda, Romeu, Cunha, Valnei S., Morgon, Nelson H., Eberlin, Marcos N.

Journal:

European Journal of Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.73 MB

english, 2015

34

Hypobromous acid, a powerful endogenous electrophile: Experimental and theoretical studies

Ximenes, Valdecir Farias, Morgon, Nelson Henrique, de Souza, Aguinaldo Robinson

Journal:

Journal of Inorganic Biochemistry

Year:

2015

Language:

english

File:

PDF, 1014 KB

english, 2015

35

Experimental, DFT and docking simulations of the binding of diapocynin to human serum albumin: induced circular dichroism

Venturini, Diego, Pastrello, Bruna, Zeraik, Maria Luiza, Pauli, Ivani, Andricopulo, Adriano Defini, Silva-Filho, Luiz Carlos, Bolzani, V. S., Morgon, Nelson Henrique, da Souza, A. R., Ximenes, Valdeci

Journal:

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

36

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table

Pereira, Douglas Henrique, Rocha, Carlos Murilo Romero, Morgon, Nelson Henrique, Custodio, Rogério

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

37

Experimental and Theoretical Characterization of the Gas-Phase NSO2- Ion

Morgon, Nelson H., Linnert, Harrald V., Riveros, Jose M.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 765 KB

english, 1995

38

A Theoretical Study of the Structure and Stability of C6H4X- (X = F, Cl, Br, and I) Ions

Morgon, Nelson Henrique

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.17 MB

english, 1995

39

Erratum: “Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms” [J. Chem. Phys. 135, 034106 (2011)]

Pereira, Douglas Henrique, Ramos, Alex Freitas, Morgon, Nelson Henrique, Custodio, Rogério

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 41 KB

english, 2011

40

Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

Rocha, Carlos Murilo Romero, Pereira, Douglas Henrique, Morgon, Nelson Henrique, Custodio, Rogério

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 599 KB

english, 2013

41

Separation of glycosidic catiomers by TWIM-MS using CO 2 as a drift gas

Bataglion, Giovana A., Souza, Gustavo Henrique Martins Ferreira, Heerdt, Gabriel, Morgon, Nelson H., Dutra, José Diogo Lisboa, Freire, Ricardo Oliveira, Eberlin, Marcos N., Tata, Alessandra

Journal:

Journal of Mass Spectrometry

Year:

2015

Language:

english

File:

PDF, 876 KB

english, 2015

42

Computação em química teórica: informações técnicas

Morgon, Nelson Henrique

Journal:

Year:

2001

File:

PDF, 966 KB

2001

43

Relative Gas-Phase Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR

Tanabe, Flavio K. J., Morgon, Nelson H., Riveros, José M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 388 KB

english, 1996

44

Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms

Pereira, Douglas Henrique, Ramos, Alex Freitas, Morgon, Nelson Henrique, Custodio, Rogério

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 473 KB

english, 2011

45

Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling

Heerdt, Gabriel, Tranca, Ionut, Markvoort, Albert J., Szyja, Bartłomiej M., Morgon, Nelson H., Hensen, Emiel J.M.

Journal:

Journal of Colloid and Interface Science

Year:

2017

Language:

english

File:

PDF, 2.18 MB

english, 2017

46

Solvent-dependent inversion of circular dichroism signal in naproxen: An unusual effect!

Ximenes, Valdecir Farias, Morgon, Nelson Henrique, Robinson de Souza, Aguinaldo

Journal:

Year:

2018

Language:

english

File:

PDF, 522 KB

english, 2018

47

Catalytic O- to N-Alkyl Migratory Rearrangement: Transition Metal-Free Direct and Tandem Routes to N-Alkylated Pyridones and Benzothiazolones

Mishra, Abhishek, Morgon, Nelson Henrique, Sanyal, Suparna, Souza, Aguinaldo Robinson de, Biswas, Srijit

Journal:

Advanced Synthesis & Catalysis

Year:

2018

Language:

english

File:

PDF, 2.27 MB

english, 2018

48

Taurine Bromamine: Reactivity of an Endogenous and Exogenous Anti-Inflammatory and Antimicrobial Amino Acid Derivative

De Carvalho Bertozo, Luiza, Morgon, Nelson, De Souza, Aguinaldo, Ximenes, Valdecir

Journal:

Year:

2016

Language:

english

File:

PDF, 4.24 MB

english, 2016

49

Validação computacional de métodos compostos no estudo de propriedades moleculares

Heerdt, Gabriel, Morgon, Nelson H.

Journal:

Year:

2011

File:

PDF, 365 KB

2011

50

Descrições estruturais cristalinas de zeólitos

Braga, Ataualpa A. C., Morgon, Nelson H.

Journal:

Year:

2007

File:

PDF, 864 KB

2007

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