Collection

XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)

Submission status: Closed

Articles (25 in this collection)

Understanding the Fe-CO bond through the electronic structure of Fe^m+(CO)_6-nL_n, m = 2, 3, n = 0–3, L = Cl⁻, Br⁻, H₂O or NH₃

Authors
- M. Pelegrini
- Sérgio E. Galembeck
- Content type: Original Paper
- Published: 03 May 2021
- Article: 148
A new isostructural halogenated chalcone with optical properties

Authors (first, second and last of 8)
- Gabriela S. Ludovico
- Itallo H. S. Barros
- Hamilton B. Napolitano
- Content type: Original Paper
- Published: 27 January 2021
- Article: 52
Computational studies of polyurethanases from Pseudomonas

Authors
- Vanessa Petry do Canto
- Claudia Elizabeth Thompson
- Paulo Augusto Netz
- Content type: Original Paper
- Published: 23 January 2021
- Article: 46
8₁₉ molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach

Authors
- Nelson H. Morgon
- Aguinaldo R. de Souza
- Content type: Original Paper
- Published: 15 January 2021
- Article: 39
Halogen bonds on substituted dibromonitrobenzene derivatives

Authors (first, second and last of 7)
- Ricardo R. Ternavisk
- Vitor S. Duarte
- Hamilton B. Napolitano
- Content type: Original Paper
- Published: 26 October 2020
- Article: 319
On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)

Authors
- Gerlânia F. Rodrigues
- Eduardo C. Aguiar
- Content type: Original Paper
- Published: 24 October 2020
- Article: 316
Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters Na_xLi_y (4 ≤ x + y ≤ 10)

Authors (first, second and last of 6)
- Frederico Teixeira Silva
- Acassio Rocha-Santos
- Jadson C. Belchior
- Content type: Original Paper
- Published: 24 October 2020
- Article: 317
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems

Authors
- Julio Daniel Carvalho Maia
- Lucidio dos Anjos Formiga Cabral
- Gerd Bruno Rocha
- Content type: Original Paper
- Published: 22 October 2020
- Article: 313
Photoinduced degradation of indigo carmine: insights from a computational investigation

Authors (first, second and last of 7)
- Antonio H. da S. Filho
- Flaviana S. Candeias
- Gabriel L. C. de Souza
- Content type: Original Paper
- Published: 21 October 2020
- Article: 309
Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters

Authors (first, second and last of 4)
- Breno R. L. Galvão
- Luís P. Viegas
- Maicon P. Lourenço
- Content type: Original Paper
- Published: 16 October 2020
- Article: 303
Overlap properties of chemical bonds in generic systems including unusual bonding situations

Authors (first, second and last of 4)
- Renaldo T. Moura Jr
- Albano N. Carneiro Neto
- Ricardo L. Longo
- Content type: Original Paper
- Published: 15 October 2020
- Article: 301
Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors

Authors (first, second and last of 7)
- Igor Barden Grillo
- José Fernando Ruggiero Bachega
- Gerd Bruno Rocha
- Content type: Original Paper
- Published: 08 October 2020
- Article: 297
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Authors (first, second and last of 5)
- Guilherme C. Q. da Silva
- Gabriel M. Silva
- Bruno A. C. Horta
- Content type: Original Paper
- Published: 07 October 2020
- Article: 296
Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations

Authors
- Otto V. M. Bueno
- J. J. Benítez
- Miguel A. San-Miguel
- Content type: Original Paper
- Published: 24 September 2020
- Article: 280
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

Authors
- Marek Freindorf
- Elfi Kraka
- Content type: Original Paper
- Published: 24 September 2020
- Article: 281
Spherical harmonics representation of the potential energy surface for the H₂⋯H₂ van der Waals complex

Authors (first, second and last of 5)
- Patricia R. P. Barreto
- Ana Claudia P. S. Cruz
- Eberth Correa
- Content type: Original Paper
- Published: 22 September 2020
- Article: 277
Rotational spectrum simulations of asymmetric tops in an astrochemical context

Authors
- Julia C. Santos
- Alexandre B. Rocha
- Ricardo R. Oliveira
- Content type: Original Paper
- Published: 22 September 2020
- Article: 278
Synthesis, characterization, and computational study of a new heteroaryl chalcone

Authors (first, second and last of 8)
- Antônio S. N. Aguiar
- Jaqueline E. Queiroz
- Solemar S. Oliveira
- Content type: Original Paper
- Published: 20 August 2020
- Article: 243
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone

Authors (first, second and last of 5)
- José L. F. Santos
- Angélica C. Kauffmann
- Gabriel L. C. de Souza
- Content type: Original Paper
- Published: 17 August 2020
- Article: 233
Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach

Authors
- F. S. Carvalho
- J. P. Braga
- Content type: Original Paper
- Published: 03 July 2020
- Article: 193
An adaptive design approach for defects distribution modeling in materials from first-principle calculations

Authors (first, second and last of 5)
- Maicon Pierre Lourenço
- Alexandre dos Santos Anastácio
- Maurício Chagas da Silva
- Content type: Original Paper
- Published: 01 July 2020
- Article: 187
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies

Authors
- Walber Gonçalves Guimarães Jr
- Guilherme Ferreira de Lima
- Content type: Original Paper
- Published: 01 July 2020
- Article: 188
Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition

Authors (first, second and last of 4)
- F. S. Carvalho
- J. P. Braga
- R. C. O. Sebastião
- Content type: Original Paper
- Published: 10 June 2020
- Article: 170
Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives

Authors
- Eudes Eterno Fileti
- Content type: Original Paper
- Published: 28 May 2020
- Article: 159
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

Authors (first, second and last of 5)
- Shuming Bai
- Ritam Mansour
- Mario Barbatti
- Content type: Original Paper
- Open Access
- Published: 21 April 2020
- Article: 107

XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)

Articles (25 in this collection)

Understanding the Fe-CO bond through the electronic structure of Fe^m+(CO)_6-nL_n, m = 2, 3, n = 0–3, L = Cl⁻, Br⁻, H₂O or NH₃

A new isostructural halogenated chalcone with optical properties

Computational studies of polyurethanases from Pseudomonas

8₁₉ molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach

Halogen bonds on substituted dibromonitrobenzene derivatives

On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters Na_xLi_y (4 ≤ x + y ≤ 10)

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems

Photoinduced degradation of indigo carmine: insights from a computational investigation

Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters

Overlap properties of chemical bonds in generic systems including unusual bonding situations

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors

Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations

Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

Spherical harmonics representation of the potential energy surface for the H₂⋯H₂ van der Waals complex

Rotational spectrum simulations of asymmetric tops in an astrochemical context

Synthesis, characterization, and computational study of a new heteroaryl chalcone

Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone

Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach

An adaptive design approach for defects distribution modeling in materials from first-principle calculations

Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies

Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition

Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

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XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)

Articles (25 in this collection)

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Authors (first, second and last of 8)

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Authors (first, second and last of 7)

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Authors (first, second and last of 8)

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