D. Jayatilaka

发表

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

Alistair P. Rendell, Kenneth G. Dyall, Dylan Jayatilaka, 1994 .

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

Peter R. Spackman, M. Spackman, D. Jayatilaka, 2017, Faraday discussions.

High Throughput Profiling of Molecular Shapes in Crystals

Peter R. Spackman, D. Jayatilaka, Sajesh P. Thomas, 2016, Scientific Reports.

Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals.

Peter R. Spackman, C. Bond, M. Parker, 2019, Angewandte Chemie.

Hirshfeld surface analysis

Dylan Jayatilaka, Mark A. Spackman, M. Spackman, 2009 .

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

M. J. Turner, C. Bond, B. Engels, 2015 .

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

D. Jayatilaka, D. Grimwood, 2001, Acta crystallographica. Section A, Foundations of crystallography.

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

M. J. Turner, M. Spackman, Simon Grabowsky, 2014, The journal of physical chemistry letters.

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

M. J. Turner, M. Spackman, J. Howard, 2009, Physical chemistry chemical physics : PCCP.

Higher analytic derivatives

N. Handy, P. Maslen, R. Amos, 1992 .

Implications of unitary invariance for gradient theory

N. Handy, D. Jayatilaka, 1992 .

Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy

N. Handy, P. Maslen, R. Amos, 1991 .

Analytic second derivatives with model potentials at SCF and MP2 levels

R. Amos, N. Koga, D. Jayatilaka, 1989 .

Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

Gabriel E Büchel, D. Jayatilaka, V. Arion, 2015 .

Roby-Gould bond indices as a tool for understanding chemical bonding from a mathematical and quantum mechanical perspective

D. Jayatilaka, G. Chandler, Khidhir Alhameedi, 2020 .

Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis

Peter R. Spackman, Simon Grabowsky, D. Jayatilaka, 2018 .

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

M. Spackman, D. Jayatilaka, A. Whitten, 2006, The Journal of chemical physics.

Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies

J. Cole, D. Jayatilaka, P. Waddell, 2012 .

A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties

C. Cárdenas, D. Jayatilaka, P. Bultinck, 2015 .

Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?

B. Engels, Simon Grabowsky, T. Schirmeister, 2013 .

Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment

W. Green, N. Handy, R. Amos, 1991 .

Quantum Crystallography: Current Developments and Future Perspectives.

C. F. Matta, M. Sierka, A. Madsen, 2018, Chemistry.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

M. Spackman, E. Nishibori, K. Sugimoto, 2014, Acta crystallographica. Section A, Foundations and advances.

Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling

Peter R. Spackman, D. Jayatilaka, A. Karton, 2018 .

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

D. Jayatilaka, A. Karton, Sajesh P. Thomas, 2018, IUCrJ.

Ab initio prediction of fundamental, overtone and combination band infrared intensities

W. Green, N. Handy, D. Jayatilaka, 1990 .

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

M. J. Turner, E. Nishibori, K. Sugimoto, 2020 .

The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting

A. Genoni, Simon Grabowsky, D. Jayatilaka, 2020 .

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

Yu‐Sheng Chen, Simon Grabowsky, T. Schirmeister, 2011, The journal of physical chemistry. A.

Anharmonic Vibrational Properties of CH2F2: A Comparison of Theory and Experiment.

W. Green, N. Handy, R. Amos, 1992 .

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

Simon Grabowsky, D. Jayatilaka, P. Luger, 2010, Chemistry.

Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: implications for supramolecular chemistry.

George A. Koutsantonis, B. Iversen, J. Overgaard, 2011, The journal of physical chemistry. A.

Using Wavefunctions to Get More Information Out of Diffraction Experiments

D. Jayatilaka, 2011 .

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

D. Jayatilaka, I. Bytheway, B. Figgis, 2007, Acta crystallographica. Section A, Foundations of crystallography.

Ab initio study of the cyclic isomers of N2S4

D. Jayatilaka, G. Chandler, M. Wajrak, 1995 .

Accurate crystal structures and chemical properties from NoSpherA2

N. Peyerimhoff, A. Genoni, H. Puschmann, 2020, Chemical science.

Fourier transforms of property densities with Gaussian functions

D. Jayatilaka, 1994 .

Analytic SCF third and fourth derivatives with model potentials

D. Jayatilaka, 1993 .

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

B. Corry, P. Rigby, D. Jayatilaka, 2005, Biophysical journal.

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.

M. Spackman, D. Jayatilaka, J. J. McKinnon, 2007, Chemical communications.

Comparing entire crystal structures: structural genetic fingerprinting

Chick C. Wilson, C. Gilmore, M. Spackman, 2007 .

Visualisation and characterisation of voids in crystalline materials

M. J. Turner, M. Spackman, D. Jayatilaka, 2011 .

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

M. J. Turner, J. Cole, D. Jayatilaka, 2013, The Journal of chemical physics.

Hirshfeld atom refinement

Simon Grabowsky, D. Jayatilaka, B. Dittrich, 2014, IUCrJ.

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

M. J. Turner, Peter R. Spackman, M. Spackman, 2021, Journal of applied crystallography.

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

M. J. Turner, R. Herbst‐Irmer, E. Nishibori, 2017 .

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

T. N. Guru Row, D. Jayatilaka, Sajesh P. Thomas, 2015, Physical chemistry chemical physics : PCCP.

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

Dylan Jayatilaka, Mark A. Spackman, M. Spackman, 2008 .

Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes.

M. J. Turner, Simon Grabowsky, J. Beckmann, 2018, Chemistry.

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

D. Jayatilaka, S. Biskupic, M. Hudák, 2010, Acta crystallographica. Section A, Foundations of crystallography.

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

M. J. Turner, M. Spackman, D. Jayatilaka, 2015, Chemical communications.

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures.

Peter R. Spackman, M. Spackman, D. Jayatilaka, 2018, Journal of chemical theory and computation.

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

Peter R. Spackman, M. Spackman, D. Jayatilaka, 2017, IUCrJ.

Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.

Yu‐Sheng Chen, Simon Grabowsky, J. Beckmann, 2018, Inorganic chemistry.

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

George A. Koutsantonis, M. Spackman, D. Jayatilaka, 2017, Angewandte Chemie.

Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis.

George A. Koutsantonis, B. Iversen, J. Overgaard, 2019, Journal of the American Chemical Society.

Reliable measurements of dipole moments from single-crystal diffraction data and assessment of an in-crystal enhancement

D. Jayatilaka, B. Dittrich, 2012 .

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

Simon Grabowsky, D. Jayatilaka, L. Bučinský, 2016, The journal of physical chemistry. A.

Contributions of the electronic spin and orbital current to the CoCl4(2-) magnetic field probed in polarised neutron diffraction experiments.

D. Jayatilaka, P. Cassam-Chenaï, 2012, The Journal of chemical physics.

A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives

C. Paulmann, W. Morgenroth, D. Jayatilaka, 2013 .

Electron spin resonance g tensors from general Hartree–Fock calculations

D. Jayatilaka, 1998 .

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

Simon Grabowsky, D. Jayatilaka, K. Woźniak, 2020, IUCrJ.

Structure Factors and Charge Density Description of Aluminum: A Quantum Crystallographic Study.

E. Nishibori, D. Jayatilaka, Rumpa Pal, 2022, The journal of physical chemistry. A.

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

Simon Grabowsky, D. Jayatilaka, L. Bučinský, 2019, Acta crystallographica. Section A, Foundations and advances.

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

N. Handy, W. Miller, R. Hernandez, 1990 .

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

Simon Grabowsky, D. Jayatilaka, K. Woźniak, 2016, Science Advances.

Anharmonic corrections to vibrational transition intensities

W. Green, N. Handy, D. Jayatilaka, 1990 .

The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3

W. Green, N. Handy, R. Amos, 1990 .

Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum

N. Handy, P. Maslen, R. Amos, 1992 .

The predominant role of coordination number in potassium channel selectivity.

B. Corry, Michael Thomas, D. Jayatilaka, 2007, Biophysical journal.

Open-shell coupled-cluster theory

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1993 .

Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography

Daniel J. Grimwood, Dylan Jayatilaka, D. Jayatilaka, 2003, International Conference on Computational Science.

Mapping the importance of four factors in creating monovalent ion selectivity in biological molecules.

B. Corry, Michael Thomas, D. Jayatilaka, 2011, Biophysical journal.

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

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1993 .

A definition for the covalent and ionic bond index in a molecule

D. Jayatilaka, S. Wolff, G. Chandler, 2008 .

Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex

D. Jayatilaka, S. Biskupic, L. Bučinský, 2012 .

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

M. Spackman, D. Jayatilaka, P. Munshi, 2007 .

HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction.

D. Jayatilaka, L. Bučinský, S. Grabowsky, 2021, Acta crystallographica. Section A, Foundations and advances.

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

U. Ryde, E. Oksanen, D. Jayatilaka, 2020, IUCrJ.

Validation of X-ray Wavefunction Refinement.

D. Jayatilaka, B. Dittrich, K. Woźniak, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Peter R. Spackman, D. Jayatilaka, A. Karton, 2016, The Journal of chemical physics.

Spin contamination in single-determinant wavefunctions

N. Handy, R. Amos, D. Jayatilaka, 1991 .

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

T. Schirmeister, D. Jayatilaka, A. Sobolev, 2012, Angewandte Chemie.

A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOH.

G. V. Gibbs, J. Beckmann, D. Jayatilaka, 2018, Chemistry.

An ab initio calculation of magnetic structure factors for Cs3CoCl5 including spin–orbit and finite magnetic field effects

D. Jayatilaka, S. Wolff, G. Chandler, 1995 .

Structural Investigation of MscL Gating Using Experimental Data and Coarse Grained MD Simulations

Ben Corry, Siewert J. Marrink, Evelyne Deplazes, 2012, PLoS Comput. Biol..

Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions

D. Jayatilaka, Hoonkyung Lee, A. Karton, 2019, Carbon.

ExiFRET: flexible tool for understanding FRET in complex geometries.

B. Corry, E. Deplazes, D. Jayatilaka, 2012, Journal of biomedical optics.

CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals

Colin W. Glass, Artem R. Oganov, Daniel J. Grimwood, 2006 .

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

Dylan Jayatilaka, Timothy J. Lee, D. Jayatilaka, 1992 .

Picture change error correction of radon atom electron density.

D. Jayatilaka, S. Biskupic, L. Bučinský, 2010, The Journal of chemical physics.

X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review.

D. Jayatilaka, S. Grabowsky, Max L. Davidson, 2022, Acta crystallographica Section B, Structural science, crystal engineering and materials.

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

M. J. Turner, B. Iversen, J. Overgaard, 2018, IUCrJ.

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

Birger Dittrich, Dylan Jayatilaka, D. Jayatilaka, 2008, Acta crystallographica. Section A, Foundations of crystallography.

Wavefunctions derived from experiment. I. Motivation and theory.

D. Jayatilaka, D Jayatilaka, D J Grimwood, 2001, Acta crystallographica. Section A, Foundations of crystallography.

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

D. Jayatilaka, D. Grimwood, 2004, Acta crystallographica. Section A, Foundations of crystallography.

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

Boris Martinac, Ben Corry, Dylan Jayatilaka, 2006, Biophysical journal.

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

B. Corry, E. Deplazes, D. Jayatilaka, 2011, Physical chemistry chemical physics : PCCP.

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

B. Corry, D. Jayatilaka, 2008, Biophysical journal.

A theoretical study of the polarized neutron scattering from Cs3CoCl5

D. Jayatilaka, Zucheng Li, B. Figgis, 2001 .

Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy

N. Handy, P. Maslen, R. Amos, 1991 .

How does overcoordination create ion selectivity?

B. Corry, Michael Thomas, D. Jayatilaka, 2013, Biophysical chemistry.

An Entropic Mechanism of Generating Selective Ion Binding in Macromolecules

Ben Corry, Dylan Jayatilaka, Michael Thomas, 2013, PLoS Comput. Biol..

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

A. Genoni, D. Jayatilaka, L. Malaspina, 2020, Journal of Molecular Structure.

Metal functionalized inorganic nano-sheets as promising materials for clean energy storage

D. Jayatilaka, A. Karton, T. Hussain, 2019, Applied Surface Science.

Spatial symmetry and equivalence with unrestricted Hartree-Fock wavefunctions: application to the prediction of spin densities

D. Jayatilaka, G. Chandler, 1997 .

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

Gabriel E Büchel, D. Jayatilaka, V. Arion, 2014 .

Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit

D. Jayatilaka, S. Biskupic, L. Bučinský, 2011 .

The quasirelativistic contact interaction and effective electron and spin densities at the nucleus: A model based on weighting the electron density with the finite Gaussian nucleus model

D. Jayatilaka, S. Biskupic, L. Bučinský, 2013 .

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

Daniel J. Grimwood, Ian Bytheway, Dylan Jayatilaka, 2003, J. Comput. Chem..

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

D. Jayatilaka, I. Bytheway, D. Grimwood, 2002, Acta crystallographica. Section A, Foundations of crystallography.

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

D. Jayatilaka, I. Bytheway, B. Figgis, 2002, Acta crystallographica. Section A, Foundations of crystallography.

Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices

D. Jayatilaka, A. Karton, B. Bohman, 2018 .

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

M. J. Turner, B. Iversen, J. Overgaard, 2018, IUCrJ.

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

M. J. Turner, M. Spackman, D. Jayatilaka, 2015, Chemical communications.

Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Alistair P. Rendell, Peter L. Cummins, Jill E. Gready, 2002 .

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

M. J. Turner, M. Spackman, D. Jayatilaka, 2014, The journal of physical chemistry letters.

Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph

D. Jayatilaka, G. Flematti, Sean Li, 2023, Journal of Cheminformatics.