Authors: Druchok, Maksym, Krasnov, Volodymyr, Krokhmalskii, Taras, Bufalo, Tatiana Cardoso e, Souza, Sergio Martins de, Rojas, Onofre, Derzhko, Oleg
Superior Title: The Journal of Chemical Physics
Subject Terms: Quantum chemical calculations, Density functional theory, Molecular dynamics, Lattice models, Nanotubes, Statistical thermodynamics
Relation: DRUCHOK, M. et al. Toward a quasiphase transition in the single-file chain of water molecules: simple lattice model. The Journal of Chemical Physics, [S.l.], v. 158, 2023.; https://pubs.aip.org/aip/jcp/article/158/10/104304/2881478/Toward-a-quasiphase-transition-in-the-single-file; http://repositorio.ufla.br/jspui/handle/1/58002
Availability:
http://repositorio.ufla.br/jspui/handle/1/58002
https://pubs.aip.org/aip/jcp/article/158/10/104304/2881478/Toward-a-quasiphase-transition-in-the-single-file
Superior Title: Journal of Molecular Modeling
Subject Terms: ReCO3, Density Functional Theory (DFT), Hierarchical Cluster Analysis (HCA)
Relation: ANDOLPHO, G. A.; CUNHA, E. F. F. da; RAMALHO, T. C. Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe. Journal of Molecular Modeling, [S.I.], v. 28, 2022. DOI: https://doi.org/10.1007/s00894-022-05146-3.; https://doi.org/10.1007/s00894-022-05146-3; http://repositorio.ufla.br/jspui/handle/1/50750
Authors: Deus, Dominike P. de A., Oliveira, Igor S. S. de, Oliveira, João B., Scopel, Wanderlã L., Miwa, R. H.
Superior Title: Physical Review Materials
Subject Terms: Particle properties, Atomic structure, Molecular structure, Density functional theory
Relation: DEUS, D. P. de A. et al. Magnetic switch and electronic properties in chromium-intercalated two-dimensional. Physical Review Materials, [S.l.], v. 5, May 2021. DOI:10.1103/PhysRevMaterials.5.054002.; https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.054002; http://repositorio.ufla.br/jspui/handle/1/49181
Superior Title: Journal of Molecular Modeling
Subject Terms: Thiosemicarbazones, 2-acetylthiophene, E/Z descriptors, Density functional theory (DFT), Tiosemicarbazonas, 2-Acetiltiofeno, Descritores E/Z, Teoria do Funcional de Densidade
Relation: SALES, A. L. R. et al. Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones. Journal of Molecular Modeling, [S. I.], v. 27, 2021. DOI: https://doi.org/10.1007/s00894-021-04719-y.; https://doi.org/10.1007/s00894-021-04719-y; http://repositorio.ufla.br/jspui/handle/1/49444
Authors: Andrade, Ângela L., Cardoso, Thaís D., Thomasi, Sérgio S., Alvarenga, Meiry E., Silva, Mirra A. N. da, Magalhães, Elisângela J., Duarte, Hélio A., Almeida, Katia J. de
Superior Title: Chemical Papers
Subject Terms: Levodopa, Carbidopa, Absorption spectrophotometry, Density functional theory, Oxidation mechanism
Relation: ANDRADE, A. L. et al. A simple and efficient method for simultaneous quantification of levodopa and carbidopa based on controlled oxidation process. Chemical Papers, [S.l.], v. 75, p. 3091-3102, Feb. 2021. DOI:10.1007/s11696-021-01532-y.; https://link.springer.com/article/10.1007%2Fs11696-021-01532-y; http://repositorio.ufla.br/jspui/handle/1/48778
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https://doi.org/10.1007/s11696-021-01532-y
http://repositorio.ufla.br/jspui/handle/1/48778
Authors: Parreiras, Sofia O., Cabral, Luis A., Lourenço, Rodrigo V., Cotta, Alexandre A. C., Schio, Pedro, Cezar, Julio C., Gastelois, Pedro L., Silva, Edison Z. da, Macedo, Waldemar A. A.
Superior Title: Applied Surface Science
Subject Terms: Density functional theory, X-ray magnetic circular dichroism, Hybridization, Induced magnetic moments, Fe/Co alternated ultrathin films, Nonmagnetic/ferromagnetic interfaces, Teoria funcional da densidade, Dicroísmo circular magnético de raios-X, Hibridização, Momento magnético induzido, Filmes ultrafinos de Fe/Co
Relation: PARREIRAS, S. O. et al. Induced magnetization in Cu atoms at the Fe-Co/Cu3Au(001) interface: X-ray magnetic circular dichroism experiments and theoretical results. Applied Surface Science, [S.I.], v. 548, May 2021. DOI: https://doi.org/10.1016/j.apsusc.2021.149215.; https://doi.org/10.1016/j.apsusc.2021.149215; http://repositorio.ufla.br/jspui/handle/1/48851
Authors: Resende, José E., Gonçalves, Mateus A., Oliveira, Luiz C. A., Cunha, Elaine F. F. da, Ramalho, Teodorico C.
Superior Title: Journal of Chemistry
Subject Terms: Chromium contamination, Density functional theory, Solid waste - Toxic effects, Contaminação por cromo, Teoria da densidade funcional, Resíduos sólidos - Efeitos tóxicos
File Description: application/pdf
Relation: RESENDE, J. E. et al. Use of ethylenediaminetetraacetic acid as a scavenger for chromium from “wet blue” leather waste: thermodynamic and kinetics parameters. Journal of Chemistry, [S. l.], v. 2014, p. 1-8, 2014. doi: http://dx.doi.org/10.1155/2014/754526.; http://repositorio.ufla.br/jspui/handle/1/28499
Authors: Santos, Lucas de Azevedo
Contributors: Ramalho, Teodorico de Castro, Bickelhaupt, Matthias, Gori-Giorgi, Paola, Fernández, Israel, Rabasseda, Sílvia Simon, Marek, Radek, Freitas, Matheus Puggina de
Subject Terms: Interações intermoleculares, Benchmark, Teoria do funcional de densidade, Teoria de ligação, Orbitais moleculares, Intermolecular interactions, Density functional theory, Bond theory, Molecular orbitals, Química
File Description: application/pdf
Relation: SANTOS, L. de A. Intermolecular covalent interactions: a quantitative molecular orbital perspective. 2021. 111 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021.; http://repositorio.ufla.br/jspui/handle/1/48690
Availability: http://repositorio.ufla.br/jspui/handle/1/48690
Authors: Silva, Daniela Rodrigues
Contributors: Freitas, Matheus Puggina de, Guerra, Célia Fonseca, Hamlin, Trevor A., Grossmann, Tom N., Geerke, Daan P., Poater, Jordi, Szatylowicz, Halina, Ramalho, Teodorico de Castro
Subject Terms: Teoria de ligação, Análise conformacional, Teoria do funcional de densidade, Halogênios, Pares de Lewis, Bond theory, Conformational analysis, Density functional theory, Halogens, Lewis pairs, Química
File Description: application/pdf
Relation: SILVA, D. R. Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability. 2021. 139 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021.; http://repositorio.ufla.br/jspui/handle/1/48745
Availability: http://repositorio.ufla.br/jspui/handle/1/48745
Authors: Tireli, Aline Auxiliadora, Guimarães, Iara do Rosário, Castro, Guilherme Mello Mattos de, Gonçalves, Mateus Aquino, Ramalho, Teodorico de Castro, Guerreiro, Mário Cesar
Superior Title: Environmental Science and Pollution Research
Subject Terms: Mixed oxide, Oxidation, Pillared clay, Density functional theory, Óxido misto, Oxidação, Teoria da densidade funcional
Relation: TIRELI, A. A. et al. Iron and molybdenum mixed oxide supported on Al-PILC for the catalytic oxidative desulfurization of dibenzothiophene in simulated diesel fuel. Environmental Science and Pollution Research, [S. l.], v. 27, p. 14963–14976, 2020. DOI: https://doi.org/10.1007/s11356-020-07961-8.; https://link.springer.com/article/10.1007/s11356-020-07961-8; http://repositorio.ufla.br/jspui/handle/1/42572
Superior Title: International Journal of Quantum Chemistry
Subject Terms: Molecular dynamics method, Density functional theory (DFT), Molecular dynamics simulations
Relation: PEREIRA, A. F.; PRANDI, I. G.; RAMALHO, T. C. Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazole. International Journal of Quantum Chemistry, [S.l.], v. 121, n. 6, Mar. 2021. DOI:10.1002/qua.26525.; http://repositorio.ufla.br/jspui/handle/1/48841
Superior Title: Theoretical Chemistry Accounts
Subject Terms: Theoretical calculations, Rational design, Artifcial receptors, Density Functional Theory (DFT), Cálculos teóricos, Fármacos - Design racional, Receptores sintéticos, Teoria do Funcional da Densidade
Relation: SALES, T. A.; RAMALHO, T. de C. Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine). Theoretical Chemistry Accounts, [S.I.], v. 139, n. 31, 2020. DOI: https://doi.org/10.1007/s00214-020-2543-x.; https://doi.org/10.1007/s00214-020-2543-x; http://repositorio.ufla.br/jspui/handle/1/43363
Authors: Ferreira, Silviana Corrêa
Contributors: Cunha, Elaine Fontes Ferreira da, Ramalho, Teodorico de Castro, Almeida, Alex Magalhães de, Mancini, Daiana Teixeira, Leal, Daniel Henriques Soares
Subject Terms: Câncer, Benzotiazol, δ-FeOOH, Modelagem molecular, Density Functional Theory (DFT), Benzothiazole, Molecular modeling, Química
File Description: application/pdf
Relation: FERREIRA, S. C. Hybrid material based on magnetic iron oxides and benzotiazol derivatives as magnetic resonance probe. 2020. 68 p. Tese (Doutorado em Agroquímica) - Universidade Federal de Lavras, Lavras, 2020.; http://repositorio.ufla.br/jspui/handle/1/39200
Availability: http://repositorio.ufla.br/jspui/handle/1/39200
Authors: Alves, Mathaus Henrique da Silva
Contributors: Lobato, Raphael Longuinhos Monteiro, Soares, Jenaina Ribeiro, Leyva, Moises Porfirio Rojas, Alliprandini Filho, Paulo
Subject Terms: DFT, Electronic structure, Bulk modulus, New materials, High-pressure, Density functional theory (DFT), Propriedades eletrônicas, Módulo de Bulk, Novos materiais, Altas pressões, Física Estatística e Termodinâmica
Relation: ALVES, M. H. da S. Research of the structural, electronic, and mechanical properties of new palladium-based sulfosalts under high pressure. 2023. 42 p. Dissertação (Mestrado em Física)–Universidade Federal de Lavras, Lavras, 2022.; http://repositorio.ufla.br/jspui/handle/1/55886
Availability: http://repositorio.ufla.br/jspui/handle/1/55886
Authors: Rocha, Marcus V. J., Vilhena, Felipe S., Signorelli, Matheus R. M., Carneiro, José W. de M., Ramalho, Teodorico C., Costa, Luciano T.
Superior Title: Journal of Molecular Modeling
Relation: ROCHA, M. V. J. et al. Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis. Journal of Molecular Modeling, [S.l.], v. 25, 2019.; https://link.springer.com/article/10.1007/s00894-019-4144-y; http://repositorio.ufla.br/jspui/handle/1/40931
Availability: http://repositorio.ufla.br/jspui/handle/1/40931
Authors: Longuinhos, R., Ribeiro-Soares, J.
Superior Title: Physical Review B
Subject Terms: 2-dimensional systems, Density functional theory, Pseudopotentials, Sistemas bidimensionais, Teoria da densidade funcional
Relation: LONGUINHOS, R.; RIBEIRO-SOARES, J. Stable holey two-dimensional C2N structures with tunable electronic structure. Physical Review B, New York, v. 97, 2018. DOI: https://doi.org/10.1103/PhysRevB.97.195119.; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.195119; http://repositorio.ufla.br/jspui/handle/1/33722
Authors: Machado, E. S., Silva, D. A., Almeida, K. J.de, Felicíssimo, V. C.
Superior Title: Journal of Molecular Structure
Subject Terms: Tetraethoxysilane, Conformational analysis, Infrared spectroscopy, Density functional theory
Relation: MACHADO, E. S. et al. Conformational analysis and vibrational spectroscopic studies of tetraethoxysilane and its hydrolysis products: a DFT prediction. Journal of Molecular Structure, [S.l.], v. 1134, p. 360-368, Apr. 2017.; https://www.sciencedirect.com/science/article/pii/S0022286016314235; http://repositorio.ufla.br/jspui/handle/1/31866
Availability:
http://repositorio.ufla.br/jspui/handle/1/31866
https://www.sciencedirect.com/science/article/pii/S0022286016314235
Authors: Rocha, Eduardo Pereira da
Contributors: Ramalho, Teodorico Castro, La Porta, Felipe de Almeida, Bort, Juan Manuel Andres, Almeida , Kátia Julia de, Freitas, Matheus Puggina de, Morgon, Nelson Henrique
Subject Terms: Estado excitado, Sondas fluorescentes, Naftoquinonas, Excited-state intramolecular proton-transfer (ESIPT), Density functional theory, Time-dependent density functional theory (TD-DFT), Quimiometria, Excited-state, Fluorescence probe, Naphthoquinone, Chemometrics, Química
File Description: application/pdf
Availability: http://repositorio.ufla.br/jspui/handle/1/11481
Authors: Pereira, Robson Augusto
Contributors: Anconi, Cleber Paulo Andrada, Nascimento Junior, Clebio Soares, Pinto, Luciana de Matos Alves, Rocha, Marcus Vinicius Juliaci, Freitas, Matheus Puggina
Subject Terms: Mecânica quântica, Teoria do funcional de densidade, Ciclodextrinas, Complexo de inclusão, Quantum theory, Density functional theory, Cyclodextrins, Inclusion complex, Química Orgânica
File Description: application/pdf
Relation: PEREIRA, R. A. Estudo teórico de compostos de inclusão dos herbicidas 2,4-D e dicamba em β-ciclodextrina. 2016. 96 p. Tese (Doutorado em Agroquímica)-Universidade Federal de Lavras, Lavras, 2016.; http://repositorio.ufla.br/jspui/handle/1/12277
Availability: http://repositorio.ufla.br/jspui/handle/1/12277
Authors: Lopes, Juliana Fedoc, Nascimento Júnior, Clebio S., Anconi, Cleber P. A., Santos, Hélio F. dos, Almeida, Wagner B. de
Superior Title: Journal of Molecular Graphics and Modelling
Subject Terms: Sertraline, Inclusion complex, Density functional theory, Sertralina, Complexo de inclusão, Teoria funcional da densidade
Relation: LOPES, J. F. et al. Inclusion complex thermodynamics: the β-cyclodextrin and sertraline complex example. Journal of Molecular Graphics and Modelling, New York, v. 62, p. 11-17, Nov. 2015.; http://www.sciencedirect.com/science/article/pii/S1093326315300413?via%3Dihub; http://repositorio.ufla.br/jspui/handle/1/13397
Availability:
http://repositorio.ufla.br/jspui/handle/1/13397
http://www.sciencedirect.com/science/article/pii/S1093326315300413?via%3Dihub