Publications by authors named "Claudio Morgado"

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Correction: A comparative study of Ir(iii) complexes with pyrazino[2,3-f][1,10]phenanthroline and pyrazino[2,3-f][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs).
Iván González, Paulina Dreyse, Diego Cortés-Arriagada, Mahesh Sundararajan, Claudio Morgado

Dalton Trans· November 2019

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A comparative study of Ir(III) complexes with pyrazino[2,3-f][1,10]phenanthroline and pyrazino[2,3-f][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs).
Iván González, Paulina Dreyse, Diego Cortés-Arriagada, Mahesh Sundararajan, Claudio Morgado

Dalton Trans· September 2015

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Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes.
Claudio A Morgado, Daniel Svozil, Douglas H Turner, Jiří Šponer

Phys Chem Chem Phys· September 2012

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Comment on "Computational model for predicting experimental RNA and DNA nearest-neighbor free energy rankings".
Jiří Šponer, Claudio A Morgado, Daniel Svozil

J Phys Chem B· July 2012

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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.
Claudio A Morgado, Petr Jurecka, Daniel Svozil, Pavel Hobza, Jirí Sponer

Phys Chem Chem Phys· April 2010

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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.
Claudio A Morgado, Petr Jurečka, Daniel Svozil, Pavel Hobza, Jiří Šponer

J Chem Theory Comput· June 2009

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A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions.
Claudio A Morgado, Ian H Hillier, Neil A Burton, Joseph J W McDouall

Phys Chem Chem Phys· May 2008

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The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections.
Raman Sharma, Jonathan P McNamara, Rajesh K Raju, Mark A Vincent, Ian H Hillier, Claudio A Morgado

Phys Chem Chem Phys· May 2008

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The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections.
Jonathan P McNamara, Raman Sharma, Mark A Vincent, Ian H Hillier, Claudio A Morgado

Phys Chem Chem Phys· January 2008

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The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
Mark A Vincent, Ian H Hillier, Claudio A Morgado, Neil A Burton, Xiao Shan

J Chem Phys· January 2008

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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.
Claudio A Morgado, Jonathan P McNamara, Ian H Hillier, Neil A Burton, Mark A Vincent

J Chem Theory Comput· September 2007

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Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?
Claudio Morgado, Mark A Vincent, Ian H Hillier, Xiao Shan

Phys Chem Chem Phys· January 2007

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Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?
Jonathan P McNamara, Mahesh Sundararajan, Ian H Hillier, Jun Ge, Andrew Campbell, Claudio Morgado

J Comput Chem· September 2006

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The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes.
Matthias Mohr, Jonathan P McNamara, Hong Wang, Surendran A Rajeev, Jun Ge, Claudio A Morgado

Faraday Discuss· October 2003

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