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Maurício C. Silva
Maurício C. Silva
Unknown affiliation
Verified email at univ-lorraine.fr
Title
Cited by
Cited by
Year
Representation of ion–protein interactions using the drude polarizable force-field
H Li, V Ngo, MC Da Silva, DR Salahub, K Callahan, B Roux, SY Noskov
The Journal of Physical Chemistry B 119 (29), 9401-9416, 2015
1212015
Self-consistent potential correction for charged periodic systems
MC Da Silva, M Lorke, B Aradi, MF Tabriz, T Frauenheim, A Rubio, ...
Physical review letters 126 (7), 076401, 2021
552021
Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins
V Ngo, MC da Silva, M Kubillus, H Li, B Roux, M Elstner, Q Cui, ...
Journal of Chemical Theory and Computation 11 (10), 4992-5001, 2015
552015
Nanotubes with well-defined structure: single-and double-walled imogolites
MP Lourenco, L Guimaraes, MC Da Silva, C De Oliveira, T Heine, ...
The Journal of Physical Chemistry C 118 (11), 5945-5953, 2014
512014
Selective ion binding and transport by membrane proteins–A computational perspective
HR Zhekova, V Ngo, MC da Silva, D Salahub, S Noskov
Coordination Chemistry Reviews 345, 108-136, 2017
402017
First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB2) n CrAl with n= 1, 2, 3
X Li, MC da Silva, DR Salahub
Journal of Alloys and Compounds 698, 291-303, 2017
332017
LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li+ binding to an amide plane
N Manin, MC da Silva, I Zdravkovic, O Eliseeva, A Dyshin, O Yaşar, ...
Physical Chemistry Chemical Physics 18 (5), 4191-4200, 2016
272016
FASP: a framework for automation of Slater–Koster file parameterization
MP Lourenço, MC da Silva, AF Oliveira, MC Quintão, HA Duarte
Theoretical Chemistry Accounts 135, 1-12, 2016
222016
Structural, electronic, and mechanical properties of inner surface modified imogolite nanotubes
MC da Silva, EC dos Santos, MP Lourenco, MP Gouvea, HA Duarte
Frontiers in Materials 2, 16, 2015
192015
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
M Pierre Lourenço, A dos Santos Anastácio, A L. da Rosa, T Frauenheim, ...
Journal of Molecular Modeling 26 (7), 1-12, 2020
122020
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
B Herzog, MC da Silva, B Casier, M Badawi, F Pascale, T Bucko, ...
Journal of Chemical Theory and Computation 18 (3), 1382, 2022
92022
Electronic properties of carbon nanotubes complexed with a DNA nucleotide
M Chehelamirani, MC da Silva, DR Salahub
Physical Chemistry Chemical Physics 19 (10), 7333-7342, 2017
92017
Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers
AL da Rosa, EN Lima, MC da Silva, RB Pontes, JS de Almeida, ...
Journal of Physical Chemistry C 124 (21), 11708–11715, 2020
82020
Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach
MC Da Silva, EC Dos Santos, MP Lourenço, HA Duarte
Journal of molecular modeling 19, 1995-2005, 2013
62013
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers
FB de Oliveira, EN Lima, MC da Silva, AL da Rosa, T Frauenheim
Physical Chemistry Chemical Physics 22 (38), 22055-22065, 2020
42020
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
AL da Rosa, EN Lima, MC da Silva, RB Pontes, TM Schmidt, ...
Surface Science 710, 121849, 2021
22021
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
B Casier, M Chagas da Silva, M Badawi, F Pascale, T Bučko, S Lebègue, ...
Journal of Computational Chemistry 42 (20), 1390-1401, 2021
22021
Stability and electronic, structural, and mechanical properties of nanostructured clay minerals: A SCC-DFTB study
MP Lourenco, MC Da Silva, L Guimaraes, HA Duarte
245th National Spring Meeting of the American-Chemical-Society (ACS …, 2013
2013
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Articles 1–18