Todas as Publicações do INCT-MI

@article{Oliveira2023,

title = {Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure},

author = {Caique C. Oliveira and Matheus Medina and Douglas S. Galvao and Pedro A. S. Autreto},

doi = {10.1039/d3cp00186e},

issn = {1463-9084},

year  = {2023},

date = {2023-05-10},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {18},

pages = {13088--13093},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Fully atomistic molecular dynamics and density functional theory of hydrogenation process on 2D carbon allotrope: tetra-penta-deca-hexagonal graphene.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Corrêa2023,

title = {Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark},

author = {Raissa Lohanna Gomes Quintino Corrêa and Matheus Morato Ferreira de Moraes and Kléber Thiago de Oliveira and Yuri Alexandre Aoto and Maurício Domingues Coutinho-Neto and Paula Homem-de-Mello},

doi = {10.1007/s00894-023-05560-1},

issn = {0948-5023},

year  = {2023},

date = {2023-05-00},

journal = {J Mol Model},

volume = {29},

number = {5},

publisher = {Springer Science and Business Media LLC},

keywords = {Catalysis, Computational Theory and Mathematics, Computer Science Applications, Inorganic Chemistry, Organic Chemistry, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Wheeler2023,

title = {PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF},

author = {William A. Wheeler and Shivesh Pathak and Kevin G. Kleiner and Shunyue Yuan and João N. B. Rodrigues and Cooper Lorsung and Kittithat Krongchon and Yueqing Chang and Yiqing Zhou and Brian Busemeyer and Kiel T. Williams and Alexander Muñoz and Chun Yu Chow and Lucas K. Wagner},

doi = {10.1063/5.0139024},

issn = {1089-7690},

year  = {2023},

date = {2023-03-21},

volume = {158},

number = {11},

publisher = {AIP Publishing},

abstract = {We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{Silvestre2023,

title = {Nanoscale structural and electronic properties of cellulose/graphene interfaces},

author = {G. H. Silvestre and F. Crasto de Lima and J. S. Bernardes and Adalberto Fazzio and Roberto H. Miwa},

doi = {10.1039/d2cp04146d},

issn = {1463-9084},

year  = {2023},

date = {2023-01-04},

urldate = {2023-01-04},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {2},

pages = {1161--1168},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}