List of works - Dylan Jayatilaka

A challenge for density functional theory: the XONO and XNO 2 (X=F, Cl, and Br) molecules

article

A flexible approach to the calculation of resonance energy transfer efficiency between multiple donors and acceptors in complex geometries

scientific article

Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities

article

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

scientific article published on 26 November 2014

An entropic mechanism of generating selective ion binding in macromolecules

scientific article

An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals

Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular crystals?

scientific article published on 15 February 2007

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

scientific article published in September 2016

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

scientific article published on 29 August 2018

Comparing entire crystal structures: structural genetic fingerprinting

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

scientific article published on 4 July 2017

Determination of the orientational distribution and orientation factor for transfer between membrane-bound fluorophores using a confocal microscope

scientific article

Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data

scientific article

Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan

scientific article published on 17 February 2004

Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)

Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

scientific article published on 01 March 2015

ExiFRET: flexible tool for understanding FRET in complex geometries ⬇️

scientific article published on 01 January 2012

Glycyl-L-alanine: a multi-temperature neutron study

scientific article published on 28 September 2014

HgH<sub>2</sub> meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

scientific article published on 05 January 2021

High Throughput Profiling of Molecular Shapes in Crystals.

scientific article published on 24 February 2016

Hirshfeld atom refinement for modelling strong hydrogen bonds

scientific article published on 30 August 2014

Hirshfeld atom refinement.

scientific article

Hirshfeld surface analysis

article

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

scientific article

Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density

scientific article published in 2020

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth

scientific article published on 16 August 2016

Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry

scientific article published on 03 August 2011

Intermolecular interactions in molecular crystals: what's in a name?

scientific article published on 19 July 2017

Mapping the Importance of Four Factors in Creating Monovalent Ion Selectivity in Biological Molecules ⬇️

scientific article published on January 5, 2011

Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement

scientific article published in August 2013

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

scientific article published on 25 August 2020

Open‐shell coupled‐cluster theory

Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons

Picture change error correction of radon atom electron density

scientific article published on 01 November 2010

Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations

scientific article published on 30 May 2017

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

scientific article published in January 2018

Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses

scientific article published on 22 July 2011

Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions

scientific article published on 10 June 2009

Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement

scientific article published on 12 August 2019

Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E

Si-O bonded interactions in silicate crystals and molecules: a comparison.

scientific article published in November 2006

Simulation of structure, orientation, and energy transfer between AlexaFluor molecules attached to MscL

scientific article published on 30 May 2008

Structural investigation of MscL gating using experimental data and coarse grained MD simulations

scientific article

S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

scientific article published on 01 October 2015

Testing the use of molecular dynamics to simulate fluorophore motions and FRET

scientific article published on 09 May 2011

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

scientific article

The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives.

scientific article

The form of spin orbitals for open-shell restricted Hartree—Fock reference functions

The predominant role of coordination number in potassium channel selectivity

scientific article

The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data

scientific article

The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals

article

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

scientific article published in October 2007

Validation of X-ray Wavefunction Refinement.

scientific article published on 23 November 2017

Visualisation and characterisation of voids in crystalline materials

Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals.

scientific article published in March 2003

Wavefunctions derived from experiment. I. Motivation and theory.

scientific article published in January 2001

Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate

scientific article published on 01 January 2001

Wavefunctions derived from experiment. III. Topological analysis of crystal fragments

scientific article published on 18 April 2002

Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia

scientific article published on 18 April 2002

X-ray constrained unrestricted Hartree-Fock and Douglas-Kroll-Hess wavefunctions

scientific article published on 05 December 2009

X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations

scientific article published on 18 April 2008

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

scientific article published on 17 January 2020

List of works by Dylan Jayatilaka

A challenge for density functional theory: the XONO and XNO 2 (X=F, Cl, and Br) molecules

A flexible approach to the calculation of resonance energy transfer efficiency between multiple donors and acceptors in complex geometries

Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

An entropic mechanism of generating selective ion binding in macromolecules

An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals

Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular crystals?

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

Comparing entire crystal structures: structural genetic fingerprinting

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

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

Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan

Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)

Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

ExiFRET: flexible tool for understanding FRET in complex geometries ⬇️

Glycyl-L-alanine: a multi-temperature neutron study

HgH<sub>2</sub> meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

High Throughput Profiling of Molecular Shapes in Crystals.

Hirshfeld atom refinement for modelling strong hydrogen bonds

Hirshfeld atom refinement.

Hirshfeld surface analysis

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth

Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry

Intermolecular interactions in molecular crystals: what's in a name?

Mapping the Importance of Four Factors in Creating Monovalent Ion Selectivity in Biological Molecules ⬇️

Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

Open‐shell coupled‐cluster theory

Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons

Picture change error correction of radon atom electron density

Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses

Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions

Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement

Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E

Si-O bonded interactions in silicate crystals and molecules: a comparison.

Simulation of structure, orientation, and energy transfer between AlexaFluor molecules attached to MscL

Structural investigation of MscL gating using experimental data and coarse grained MD simulations

S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

Testing the use of molecular dynamics to simulate fluorophore motions and FRET

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives.

The form of spin orbitals for open-shell restricted Hartree—Fock reference functions

The predominant role of coordination number in potassium channel selectivity

The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data

The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Validation of X-ray Wavefunction Refinement.

Visualisation and characterisation of voids in crystalline materials

Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals.

Wavefunctions derived from experiment. I. Motivation and theory.

Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate

Wavefunctions derived from experiment. III. Topological analysis of crystal fragments

Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia

X-ray constrained unrestricted Hartree-Fock and Douglas-Kroll-Hess wavefunctions

X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins