Claudio A. Morgado

Universidade Federal do Rio de Janeiro — Brazil

Physics and Astronomy · Physical Sciences

14h-index670citations25works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(10), Crystallography and molecular interactions(5), DNA and Nucleic Acid Chemistry(4), Metal complexes synthesis and properties(3), RNA and protein synthesis mechanisms(3)

Publications25 total

Eficiência energética da envoltória de habitações no Rio de Janeiro
Encontro Nacional de Conforto no Ambiente Construído e Encontro Latino-Americano de Conforto no Ambiente Construído·2023· 1 citedOpen Access
Correction: A comparative study of Ir(<scp>iii</scp>) complexes with pyrazino[2,3-<i>f</i>][1,10]phenanthroline and pyrazino[2,3-<i>f</i>][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs)
Dalton Transactions·2019Open Access
Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin
Chemical Physics Letters·2015· 1 cited
CCDC 1027525: Experimental Crystal Structure Determination
The Cambridge Structural Database·2015Open Access
A comparative study of Ir(<scp>iii</scp>) complexes with pyrazino[2,3-<i>f</i>][1,10]phenanthroline and pyrazino[2,3-<i>f</i>][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs)
Dalton Transactions·2015· 40 cited
CCDC 1044762: Experimental Crystal Structure Determination
The Cambridge Structural Database·2015Open Access
Influência das esquadrias na classificação do nível de eficiência energética de habitações no Rio de Janeiro
Anais do ... Encontro Nacional de Tecnologia do Ambiente Construído·2014Open Access
High Performance Computing System For The Theoretical Search Of Molecular Species In Astronomical Environments
2013
Comment on “Computational Model for Predicting Experimental RNA and DNA Nearest-Neighbor Free Energy Rankings”
The Journal of Physical Chemistry B·2012· 11 citedOpen Access
Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes
Physical Chemistry Chemical Physics·2012· 25 citedOpen Access
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
Physical Chemistry Chemical Physics·2010· 87 cited
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description
Journal of Chemical Theory and Computation·2009· 59 cited
The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level <i>ab initio</i> and density functional theory calculations
The Journal of Chemical Physics·2008· 23 cited
A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions
Physical Chemistry Chemical Physics·2008· 21 cited
The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections
Physical Chemistry Chemical Physics·2008· 49 cited
The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections
Physical Chemistry Chemical Physics·2007· 32 cited
Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules
Journal of Chemical Theory and Computation·2007· 78 cited
Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?
Physical Chemistry Chemical Physics·2006· 126 cited
Can the semiempirical PM3 scheme describe iron‐containing bioinorganic molecules?
Journal of Computational Chemistry·2006· 18 cited
The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations
Molecular Physics·2005· 12 cited
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Frequent Co-authors

Ian H. Hillier(10), Jonathan P. McNamara(7), Mahesh Sundararajan(6), Mark A. Vincent(5), Daniel Svozil(4), Jiřı́ Šponer(4), Iván González(4), Paulina Dreyse(4), Diego Cortés‐Arriagada(4), Iván Brito(4), Cristina Roldán‐Carmona(4), Henk J. Bolink(4), Bárbara Loeb(4), Neil A. Burton(3), Jun Cong Ge(3), Ludwik Adamowicz(3), Shan Xiao(2), Petr Jurečka(2), Pavel Hobza(2), R.P. Sharma(2)