Maximiliano Segala
Maximiliano Segala
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First hyperpolarizability in proton-transfer benzoxazoles: computer-aided design, synthesis and study of a new model compound
S Hillebrand, M Segala, T Buckup, RRB Correia, F Horowitz, V Stefani
Chemical Physics 273 (1), 1-10, 2001
First hyperpolarizability in a new benzimidazole derivative
FS Rodembusch, T Buckup, M Segala, L Tavares, RRB Correia, V Stefani
Chemical physics 305 (1-3), 115-121, 2004
Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants
M Segala, Y Takahata, DP Chong
Journal of Molecular Structure: THEOCHEM 758 (1), 61-69, 2006
Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules
M Segala, Y Takahata, DP Chong
Journal of electron spectroscopy and related phenomena 151 (1), 9-13, 2006
Cyclic trinuclear copper (I), silver (I), and gold (I) complexes: a theoretical insight
GF Caramori, RM Piccoli, M Segala, A Munoz-Castro, ...
Dalton Transactions 44 (1), 377-385, 2015
Heterocyclic dyes displaying excited-state intramolecular proton-transfer reactions (ESIPT): computational study of the substitution effect on the electronic absorption spectra …
M Segala, NS Domingues Jr, PR Livotto, V Stefani
Journal of the Chemical Society, Perkin Transactions 2, 1123-1128, 1999
Understanding the Strong Metal–Support Interaction (SMSI) Effect in CuxNi1–x/CeO2 (0 < x < 1) Nanoparticles for Enhanced Catalysis
WT Figueiredo, GB Della Mea, M Segala, DL Baptista, C Escudero, ...
ACS Applied Nano Materials 2 (4), 2559-2573, 2019
An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules
M Segala, DP Chong
Journal of Electron Spectroscopy and Related Phenomena 171 (1-3), 18-23, 2009
K-shell core-electron binding energies for phosphorus-and sulfur-containing molecules calculated by density functional theory
M Segala, DP Chong
Journal of Electron Spectroscopy and Related Phenomena 182 (3), 141-144, 2010
Computational study of the geometry and electronic structure of triazolephthalocyanines
RS Iglesias, M Segala, M Nicolau, B Cabezón, V Stefani, T Torres, ...
Journal of Materials Chemistry 12 (5), 1256-1261, 2002
Quatro alternativas para resolver a equação de Schrödinger para o átomo de hidrogênio
R Custodio, JRS Politi, M Segala, RLA Haiduke, M Cyrillo
Química Nova 25, 159-170, 2002
Is HAM/3 (hydrogenic atoms in molecules, version 3) a semiempirical version of dft (density functional theory) for ionization processes?
Y Takahata, DP Chong, M Segala
Journal of the Brazilian Chemical Society 15 (2), 282-291, 2004
How do secondary phosphine oxides interact with silver nanoclusters? insights from computation
FSS Schneider, M Segala, GF Caramori, EH da Silva, RLT Parreira, ...
The Journal of Physical Chemistry C 122 (37), 21449-21461, 2018
Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate‐Protected Gold Nanoclusters
M Segala, FSS Schneider, GF Caramori, RLT Parreira
ChemPhysChem 17 (19), 3102-3111, 2016
Core Electron Binding Energy (CEBE) as Descriptors in Quantitative Structure–Activity Relationship (QSAR) Analysis of Cytotoxicities of a Series of Simple Phenols
Y Takahata, M Arakawa, K Funatsu, MCA Costa, M Segala
QSAR & Combinatorial Science 26 (3), 378-384, 2007
Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar
DP Chong, M Segala, Y Takahata, EJ Baerends
International Journal of Quantum Chemistry 108 (8), 1358-1368, 2008
Conformational analyses and SAR studies of antispermatogenic hexahydroindenopyridines
M Segala, Y Takahata
Journal of Molecular Structure: THEOCHEM 633 (2-3), 93-104, 2003
Polarization Dependence in the Carbon K-Edge Photofragmentation of MAPDST Photoresist: An Experimental and Theoretical Study
CAS Moura, GK Belmonte, M Segala, KE Gonsalves, DE Weibel
The Journal of Physical Chemistry C 122 (50), 28619-28628, 2018
Adsorption of polyelectrolytes on charged microscopically patterned surfaces
A Bakhshandeh, M Segala
Journal of Molecular Liquids 294, 111673, 2019
Electrolytes in regimes of strong confinement: surface charge modulations, osmotic equilibrium and electroneutrality
A Bakhshandeh, M Segala, T Colla
Soft Matter 16 (46), 10488-10505, 2020
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