491 results on '"Skylaris, Chris-Kriton"'
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152. MAGIC: a program for the study of molecular systems which contain actinides
153. Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations
154. Free Energies of Binding from Large-Scale First-Principles Quantum Mechanical Calculations: Application to Ligand Hydration Energies
155. Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning
156. The application of molecular dynamics to fitting EXAFS data
157. A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations
158. Spectroscopic chemical insights leading to the design of versatile sustainable composites for enhanced marine application.
159. Natural bond orbital analysis in the ONETEP code: Applications to large protein systems
160. Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
161. Fitting EXAFS data using molecular dynamics outputs and a histogram approach
162. Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity
163. Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
164. First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure
165. Computational prediction ofL3EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations
166. Application of Large-Scale First Principles Quantum Mechanical Calculations With the ONETEP Program To Biophysical Problems
167. Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods
168. Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
169. Classical molecular dynamics simulations of the complex between the RAD51 protein and the BRC hairpin loops of the BRCA2 protein
170. Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
171. DirectValidation of the Single Step Classical toQuantum Free Energy Perturbation.
172. A Computational Study of Vicinal Fluorination in 2,3-Difluorobutane: Implications for Conformational Control in Alkane Chains.
173. ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
174. Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations
175. Torsional Anharmonicity in the Conformational Analysis of β-d-Galactose†
176. Implementation of linear‐scaling plane wave density functional theory on parallel computers
177. Using ONETEP for accurate and efficient density functional calculations
178. IntroducingONETEP: Linear-scaling density functional simulations on parallel computers
179. Cyclisation of Novel Amino Oxo Esters to Tetramic Acids− Density Functional Theory Study of the Reaction Mechanism
180. Comparison of variational real-space representations of the kinetic energy operator
181. Nonorthogonal generalized Wannier function pseudopotential plane-wave method
182. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
183. ChemInform Abstract: A Density Functional Study of Thorium Tetrahalides.
184. MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry
185. A density functional study of thorium tetrahalides
186. Hydration of UO22+ and PuO22+
187. An efficient method for calculating effective core potential integrals which involve projection operators
188. A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations
189. Rhodium(I) complexes containing the enolate of N-acetyl-3-butanoyltetramic acid (Habta) and the crystal structure of [Rh(abta){P(OPh)3}2]
190. Free Energies of Binding from Large-Scale First-PrinciplesQuantum Mechanical Calculations: Application to Ligand Hydration Energies.
191. Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein.
192. Natural bond orbital analysis in the ONETEP code: Applications to large protein systems.
193. Surface reconstruction amendment to the intrinsic sampling method.
194. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width.
195. Cyclisation of Novel Amino Oxo Esters to Tetramic Acids − Density Functional Theory Study of the Reaction Mechanism
196. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study.
197. Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter17 5757).
198. An Electronic Structure Investigation of PEDOT with AlCl 4 − Anions—A Promising Redox Combination for Energy Storage Applications.
199. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
200. Protein-ligand binding free energies from ab-initio quantum mechanical calculations
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