Tertius L. Fonseca: search on Z-Library

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1

Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes

Marques, Suélio, Castro, Marcos A., Pontes, Renato B., Leão, Salviano A., Fonseca, Tertius L.

Journal:

International Journal of Quantum Chemistry

Year:

2019

Language:

english

File:

PDF, 2.68 MB

english, 2019

2

DFT study of third-order nonlinear susceptibility of a chalcone crystal

Valverde, Clodoaldo, Osório, Francisco A.P., Fonseca, Tertius L., Baseia, Basílio

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

3

A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals

Leonardo B.A. Oliveira, Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 474 KB

english, 2011

4

Vibrational corrections to the second hyperpolarizabilities of Al n P n clusters

Feitoza, Luan, Silveira, Orlando, Castro, Marcos A., Leão, Salviano A., Fonseca, Tertius L.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.33 MB

english, 2015

5

Vibrational contributions to the dynamic electric properties of the NaF molecule

Renato Pessoa, Marcos A. Castro, Orlando A.V. Amaral, Tertius L. Fonseca

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 347 KB

english, 2004

6

Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections

Naves, Emílio S., Castro, Marcos A., Fonseca, Tertius L.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 473 KB

english, 2011

7

A comparative study of the vibrational corrections for the dynamic electric properties of the LiF molecule using numerical and perturbation methods

Renato Pessoa, Marcos A. Castro, Orlando A.V. Amaral, Tertius L. Fonseca

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 262 KB

english, 2005

8

Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections

Marcello F. Costa, Tertius L. Fonseca, Orlando A.V. Amaral, Marcos A. Castro

Journal:

Physics Letters A

Year:

1999

Language:

english

File:

PDF, 54 KB

english, 1999

9

A simple analysis of the influence of the solvent-induced electronic polarization on the15N magnetic shielding of pyridine in water

Rodrigo M. Gester, Herbert C. Georg, Tertius L. Fonseca…

Journal:

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

Year:

2012

Language:

english

File:

PDF, 535 KB

english, 2012

10

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Malaspina, Thaciana, Abreu, Leonardo M., Fonseca, Tertius L., Fileti, Eudes

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.31 MB

english, 2014

11

Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution

Franco, Leandro R., Brandão, Idney, Fonseca, Tertius L., Georg, Herbert C.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 365 KB

english, 2016

12

15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

Assis Oliveira, Leonardo Bruno, L. Fonseca, Tertius, Cabral, Benedito J. C.

Journal:

Year:

2020

File:

PDF, 2.05 MB

2020

13

Ab initio polarizabilities of polyenic chains with conformational defects

Celso P. de Melo, Tertius L. Fonseca

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 460 KB

english, 1996

14

Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

Fonseca, Tertius L., Coutinho, Kaline, Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 271 KB

english, 2007

15

Theoretical analysis of the hydration of C60 in normal and supercritical conditions

Guilherme Colherinhas, Tertius L. Fonseca, Eudes E. Fileti

Journal:

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

16

Ab initio polarizabilities calculations of singly charged polyacetylene oligomers

Tertius L. Fonseca, Marcos A. Castro, Carlos Cunha, Orlando A.V. Amaral

Journal:

Synthetic Metals

Year:

2001

Language:

english

File:

PDF, 79 KB

english, 2001

17

Hydration effects on the electronic properties of eumelanin building blocks

Assis Oliveira, Leonardo Bruno, L. Fonseca, Tertius, Costa Cabral, Benedito J., Coutinho, Kaline, Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 5.78 MB

english, 2016

18

Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters

Feitoza, Luan, Castro, Marcos A., Leão, Salviano A., Fonseca, Tertius L.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.95 MB

english, 2017

19

Assessing the Structure and First Hyperpolarizability of Li@B 10 H 14 in Solution: a Sequential QM/MM Study Using the ASEC-FEG Method

BrandÃ£o, Idney, Fonseca, Tertius Lima, Georg, Herbert C., Castro, Marcos Antonio, Borges Pontes, Renato

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 1.74 MB

2020

20

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Tertius L. Fonseca, Marcos A. Castro, Benedito J.C. Cabral, Kaline Coutinho, Sylvio Canuto

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 333 KB

english, 2009

21

Hydrogen bond interactions between acetone and supercritical water

Fonseca, Tertius L., Coutinho, Kaline, Canuto, Sylvio

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.00 MB

english, 2010

22

Polarization and solvatochromic shift of ortho-betaine in water

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 903 KB

english, 2008

23

Vibrational contributions to the static polarizability and hyperpolarizability of the NaF and NaCl molecules

Ormezindo P Andrade, Adriano Aragão, Orlando A.V Amaral, Tertius L Fonseca, Marcos A Castro

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 175 KB

english, 2004

24

Vibrational corrections to hyperpolarizabilities of the O3, SO2, N2O and CO2 molecules: A comparison between variational and perturbation methods

Naves, Emílio S., Castro, Marcos A., Fonseca, Tertius L.

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 503 KB

english, 2014

25

Vibrational effects on the dynamic electric properties of hydrogen peroxide

Santiago, Emílio, Castro, Marcos A., Fonseca, Tertius L., Mukherjee, Prasanta K.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 285 KB

english, 2008

26

Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza-)benzenes and (Aza-)naphthalenes

Marques, Suélio, Castro, Marcos A., Leão, Salviano Araujo, Fonseca, Tertius Lima

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.03 MB

english, 2018

27

Calculations of the static polarizability and hyperpolarizability of the LiF molecule including vibrational contributions

ANDRADE, ORMEZINDO P., AMARAL, ORLANDO A. V., FONSECA, TERTIUS L., CASTRO, MARCOS A.

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 522 KB

english, 2002

28

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Dutra, Adriano S., Castro, Marcos A., Fonseca, Tertius L., Fileti, Eudes E., Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 126 KB

english, 2010

29

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

Fonseca, Tertius L., Coutinho, Kaline, Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 252 KB

english, 2008

30

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Brandão, Idney, Franco, Leandro R., Fonseca, Tertius L., Castro, Marcos A., Georg, Herbert C.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 442 KB

english, 2017

31

Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li–H3C4N2 ⋯ Ca

Marques, Suélio, Castro, Marcos A., Leão, Salviano A., Fonseca, Tertius L.

Journal:

Chemical Physics Letters

Year:

2016

Language:

english

File:

PDF, 904 KB

english, 2016

32

Dynamic (hyper)polarizabilities of the sulphur dioxide molecule: Coupled cluster calculations including vibrational corrections

Naves, Emílio S., Castro, Marcos A., Fonseca, Tertius L.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 365 KB

english, 2012

33

Second hyperpolarizabilities of the lithium salt of pyridazine Li–H3C4N2 and lithium salt electride Li–H3C4N2⋯Na2

Silveira, Orlando, Castro, Marcos A., Leão, Salviano A., Fonseca, Tertius L.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 946 KB

english, 2015

34

Li 4 C 4 H 2 N 2 : A molecule with large hyperpolarizabilities and electride characteristic

Oliveira, Igor M., Castro, Marcos A., Leão, Salviano A., Fonseca, Tertius L., Pontes, Renato B.

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 809 KB

english, 2018

35

Vibrational corrections to the first hyperpolarizability of the lithium salt of pyridazine Li–H3C4N2

Silveira, Orlando, Castro, Marcos A., Fonseca, Tertius L.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 195 KB

english, 2013

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