about
The predominant role of coordination number in potassium channel selectivityHydrogen atoms can be located accurately and precisely by x-ray crystallographyStructural investigation of MscL gating using experimental data and coarse grained MD simulationsA flexible approach to the calculation of resonance energy transfer efficiency between multiple donors and acceptors in complex geometries.Determination of the orientational distribution and orientation factor for transfer between membrane-bound fluorophores using a confocal microscope.Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives.Hirshfeld atom refinement.The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data.An entropic mechanism of generating selective ion binding in macromolecules.High Throughput Profiling of Molecular Shapes in Crystals.Simulation of structure, orientation, and energy transfer between AlexaFluor molecules attached to MscLCrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systemsWave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals.Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.Si-O bonded interactions in silicate crystals and molecules: a comparison.Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.Validation of X-ray Wavefunction Refinement.Intermolecular interactions in molecular crystals: what's in a name?The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.Wavefunctions derived from experiment. I. Motivation and theory.Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses.Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.A challenge for density functional theory: the XONO and XNO 2 (X=F, Cl, and Br) moleculesOpen‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisonsAn open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitalsOpen‐shell coupled‐cluster theoryBond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bondsThe form of spin orbitals for open-shell restricted Hartree—Fock reference functionsAb initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilitiesThe Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal PackingEnergy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystalsElectrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)Hirshfeld atom refinement for modelling strong hydrogen bondsIntermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular ChemistryVisualisation and characterisation of voids in crystalline materialsRevised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Dylan Jayatilaka
@ast
Dylan Jayatilaka
@en
Dylan Jayatilaka
@es
Dylan Jayatilaka
@nl
Dylan Jayatilaka
@sl
type
label
Dylan Jayatilaka
@ast
Dylan Jayatilaka
@en
Dylan Jayatilaka
@es
Dylan Jayatilaka
@nl
Dylan Jayatilaka
@sl
prefLabel
Dylan Jayatilaka
@ast
Dylan Jayatilaka
@en
Dylan Jayatilaka
@es
Dylan Jayatilaka
@nl
Dylan Jayatilaka
@sl
P1053
B-3498-2012
P106
P21
P31
P3829
P496
0000-0002-3349-5834