Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

(2013) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

(2012) Louis P. Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

(2012) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

Iron L-Edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Experimental Insight into Fe–O2 Bonding

(2012) Samuel A. Wilson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear-scaling DFT + Uwith full local orbital optimization

(2012) David D. O’Regan et al.   PHYSICAL REVIEW B

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

(2012) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

Signatures of electronic correlations in iron silicide

(2012) J. M. Tomczak et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Subspace representations inab initiomethods for strongly correlated systems

(2011) David D. O’Regan et al.   PHYSICAL REVIEW B

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

(2011) Laura E. Ratcliff et al.   PHYSICAL REVIEW B

Dynamical Mean-Field Theory for Quantum Chemistry

(2011) Nan Lin et al.   PHYSICAL REVIEW LETTERS

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

(2010) N. D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical mean-field theory for molecular electronics: Electronic structure and transport properties

(2010) D. Jacob et al.   PHYSICAL REVIEW B

Design and fabrication of magnetic nanoparticles for targeted drug delivery and imaging

(2009) Omid Veiseh et al.   ADVANCED DRUG DELIVERY REVIEWS

Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

(2009) I. Di Marco et al.   PHYSICAL REVIEW B

Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

(2009) Luis G. G. V. Dias da Silva et al.   PHYSICAL REVIEW B

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

(2009) Q. Hill et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations

(2008) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nature of the Fe−O2Bonding in Oxy-Myoglobin: Effect of the Protein

(2008) Hui Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY