Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

(2020) Rogelio J. Gómez‐Piñeiro et al.   CHEMPHYSCHEM

Renaissance of the entatic state principle

(2018) Julia Stanek et al.   COORDINATION CHEMISTRY REVIEWS

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

(2018) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

NAMD goes quantum: an integrative suite for hybrid simulations

(2018) Marcelo C R Melo et al.   NATURE METHODS

Thiolate Spin Population of Type I Copper in Azurin Derived from 33S Hyperfine Coupling

(2017) Marie Ramirez Cohen et al.   INORGANIC CHEMISTRY

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

(2017) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Multilevel Approaches within the Local Pair Natural Orbital Framework

(2017) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory

(2012) B. Sandhoefer et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic and DFT Studies of Second-Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Nonlocal Electrostatic Contributions to Reduction Potentials

(2012) Ryan G. Hadt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins

(2012) Kyle M. Lancaster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins

(2010) Koji Ando   JOURNAL OF CHEMICAL PHYSICS

A Proton ENDOR Study of Azurin

(2009) Silvia Sottini et al.   APPLIED MAGNETIC RESONANCE

Electronic and geometric structures of the blue copper site of azurin investigated by QM/MM hybrid calculations

(2009) Jiyoung Kang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Type-zero copper proteins

(2009) Kyle M. Lancaster et al.   Nature Chemistry

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

MulticonfigurationalgTensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes:  [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

(2008) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic and Density Functional Theory Studies of the Blue−Copper Site in M121SeM and C112SeC Azurin:  Cu−Se Versus Cu−S Bonding

(2008) Ritimukta Sarangi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

(2007) Serena DeBeer George et al.   INORGANICA CHIMICA ACTA

Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin:  A Molecular Dynamics Study†

(2007) Koji Ando   JOURNAL OF PHYSICAL CHEMISTRY B