Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

(2011) Nicholas D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure

(2011) Stephen Fox et al.   Journal of Chemical Theory and Computation

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

(2011) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

(2011) Tobias Schwabe et al.   Journal of Chemical Theory and Computation

Bringing about matrix sparsity in linear-scaling electronic structure calculations

(2011) Emanuel H. Rubensson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Simple QM/MM Approach for Capturing Polarization Effects in Protein−Ligand Binding Free Energy Calculations

(2011) Frank R. Beierlein et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hybrid quantum-classical approach for atomistic simulation of metallic systems

(2011) Jacek Dziedzic et al.   PHYSICAL REVIEW B

Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations

(2010) D. J. Cole et al.   EPL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Description of Polymorphism in Q- and N-Rich Peptide Aggregates Revealed by Atomistic Simulation

(2009) Joshua T. Berryman et al.   BIOPHYSICAL JOURNAL

Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems

(2009) J.-L. Fattebert et al.   Journal of Chemical Theory and Computation

Evaluating Boundary Dependent Errors in QM/MM Simulations

(2009) Iván Solt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations

(2009) Katherine E. Shaw et al.   Journal of Physical Chemistry Letters

Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods

(2009) Nicholas Zonias et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

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

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies

(2008) Christopher J. Woods et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

(2008) Laban Bondesson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER