Claudio A. Morgado

发表

The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations

Mahesh Sundararajan, M. Sundararajan, J. Mcnamara, 2005 .

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).

H. Bolink, M. Sundararajan, B. Loeb, 2015, Dalton Transactions.

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.

Mark A Vincent, Neil A Burton, M. Vincent, 2007, Journal of chemical theory and computation.

Stabilization of an excess electron on uracil by water. Ab initio study

L. Adamowicz, K. Pichugin, Claudio A. Morgado, 2004 .

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.

M. Vincent, N. Burton, I. H. Hillier, 2008, The Journal of chemical physics.

An excess electron trapped in molecular tweezers: ab initio study

L. Adamowicz, A. Jalbout, Claudio A. Morgado, 2004 .

The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes.

I. H. Hillier, J. Mcnamara, Matthias Mohr, 2003, Faraday discussions.

Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes.

D. Turner, J. Šponer, D. Svozil, 2012, Physical chemistry chemical physics : PCCP.

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.

Daniel Svozil, Pavel Hobza, Petr Jurecka, 2010, Physical chemistry chemical physics : PCCP.

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.

J. Šponer, D. Svozil, P. Hobza, 2009, Journal of chemical theory and computation.

The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections.

M. Vincent, I. H. Hillier, J. Mcnamara, 2008, Physical chemistry chemical physics : PCCP.

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

M. Vincent, I. H. Hillier, X. Shan, 2007, Physical chemistry chemical physics : PCCP.

Can the semiempirical PM3 scheme describe iron‐containing bioinorganic molecules?

Jun Ge, Andrew Campbell, Jonathan P. McNamara, 2006, J. Comput. Chem..

A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions.

N. Burton, I. H. Hillier, Claudio A. Morgado, 2008, Physical chemistry chemical physics : PCCP.

The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections.

M. Vincent, I. H. Hillier, J. Mcnamara, 2008, Physical chemistry chemical physics : PCCP.

Comment on "Computational model for predicting experimental RNA and DNA nearest-neighbor free energy rankings".

J. Šponer, D. Svozil, Claudio A. Morgado, 2012, The journal of physical chemistry. B.