Dylan Jayatilaka
#167,466
Most Influential Person Now
Researcher
Dylan Jayatilaka's AcademicInfluence.com Rankings
Dylan Jayatilakachemistry Degrees
Chemistry
#5032
World Rank
#6136
Historical Rank
Quantum Chemistry
#67
World Rank
#67
Historical Rank
Physical Chemistry
#822
World Rank
#878
Historical Rank
Download Badge
Chemistry
Dylan Jayatilaka's Degrees
- PhD Chemistry Stanford University
- Bachelors Chemistry University of California, Berkeley
Why Is Dylan Jayatilaka Influential?
(Suggest an Edit or Addition)Dylan Jayatilaka's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Hirshfeld surface analysis (2009) (3833)
- Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces. (2007) (2143)
- Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals (2008) (593)
- CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems (2017) (449)
- Comparing entire crystal structures: structural genetic fingerprinting (2007) (409)
- CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals (2021) (361)
- Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals. (2015) (297)
- Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. (2014) (283)
- Visualisation and characterisation of voids in crystalline materials (2011) (260)
- Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities (1990) (180)
- Open-shell coupled-cluster theory (1993) (146)
- Hydrogen atoms can be located accurately and precisely by x-ray crystallography (2016) (144)
- Wavefunctions derived from experiment. I. Motivation and theory. (2001) (142)
- Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography (2003) (139)
- Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum (1992) (130)
- An open-shell restricted Hartree-Fock perturbation theory based on symmetric spin orbitals (1993) (123)
- Anharmonic corrections to vibrational transition intensities (1990) (116)
- X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations. (2008) (110)
- Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. (2018) (109)
- Hirshfeld atom refinement (2014) (107)
- Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment (1991) (104)
- The predominant role of coordination number in potassium channel selectivity. (2007) (98)
- A flexible approach to the calculation of resonance energy transfer efficiency between multiple donors and acceptors in complex geometries. (2005) (87)
- Quantum Crystallography: Current Developments and Future Perspectives. (2018) (87)
- Spin contamination in single-determinant wavefunctions (1991) (82)
- The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 (1990) (81)
- Open-shell restricted Hartree-Fock perturbation theory: Some considerations and comparisons (1994) (81)
- The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data. (2012) (80)
- Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate. (2001) (79)
- The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing. (2017) (78)
- Intermolecular interactions in molecular crystals: what's in a name? (2017) (66)
- Electron spin resonance g tensors from general Hartree–Fock calculations (1998) (60)
- S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide. (2015) (51)
- Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals (2003) (50)
- Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy (1991) (49)
- Some fundamental problems with zero flux partitioning of electron densities (2001) (47)
- Reversible hydrogen storage properties of defect-engineered C4N nanosheets under ambient conditions (2019) (47)
- Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2 (2018) (45)
- Determination of the orientational distribution and orientation factor for transfer between membrane-bound fluorophores using a confocal microscope. (2006) (44)
- Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth. (2016) (44)
- Wavefunctions derived from experiment. III. Topological analysis of crystal fragments. (2002) (43)
- Hirshfeld atom refinement for modelling strong hydrogen bonds. (2014) (42)
- Ab initio prediction of fundamental, overtone and combination band infrared intensities (1990) (42)
- Structural Investigation of MscL Gating Using Experimental Data and Coarse Grained MD Simulations (2012) (42)
- The form of spin orbitals for open-shell restricted Hartree—Fock reference functions (1992) (41)
- Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data. (2006) (41)
- Simulation of structure, orientation, and energy transfer between AlexaFluor molecules attached to MscL. (2008) (40)
- Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia. (2002) (40)
- CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals (2006) (40)
- Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures. (2016) (39)
- The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals (2007) (37)
- Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan. (2004) (37)
- Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions. (2009) (36)
- X-ray constrained unrestricted Hartree-Fock and Douglas-Kroll-Hess wavefunctions. (2010) (36)
- Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy (1991) (33)
- Validation of X-ray Wavefunction Refinement. (2017) (32)
- Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes. (2018) (32)
- Accurate crystal structures and chemical properties from NoSpherA2 (2020) (31)
- Metal functionalized inorganic nano-sheets as promising materials for clean energy storage (2019) (29)
- A definition for the covalent and ionic bond index in a molecule (2008) (28)
- Higher analytic derivatives (1992) (27)
- Crystal-field effects in l-homoserine: multipoles versus quantum chemistry (2012) (27)
- 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. (2019) (26)
- Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals. (2019) (26)
- A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOH. (2018) (26)
- A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives (2013) (25)
- Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions. (2006) (25)
- The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives. (2010) (24)
- Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement. (2013) (24)
- Fourier transforms of property densities with Gaussian functions (1994) (21)
- Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: implications for supramolecular chemistry. (2011) (21)
- Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses. (2011) (20)
- High Throughput Profiling of Molecular Shapes in Crystals (2016) (19)
- Testing the use of molecular dynamics to simulate fluorophore motions and FRET. (2011) (19)
- A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules (1997) (18)
- Reliable measurements of dipole moments from single-crystal diffraction data and assessment of an in-crystal enhancement (2012) (17)
- Mapping the importance of four factors in creating monovalent ion selectivity in biological molecules. (2011) (16)
- Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds (2018) (15)
- Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points (2014) (15)
- Si-O bonded interactions in silicate crystals and molecules: a comparison. (2006) (14)
- Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory (2015) (14)
- Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations (2017) (13)
- Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density (2020) (12)
- Anharmonic Vibrational Properties of CH2F2: A Comparison of Theory and Experiment. (1992) (12)
- Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement. (2019) (12)
- ExiFRET: flexible tool for understanding FRET in complex geometries. (2012) (12)
- The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting (2020) (12)
- Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules (2002) (12)
- Picture change error correction of radon atom electron density. (2010) (12)
- 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 (2012) (11)
- Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions. (2018) (11)
- An ab initio calculation of magnetic structure factors for Cs3CoCl5 including spin–orbit and finite magnetic field effects (1995) (11)
- A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties (2015) (11)
- Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal (2020) (11)
- A complement to “Some fundamental problems with zero flux partitioning of electron densities” (2002) (10)
- Analytic second derivatives with model potentials at SCF and MP2 levels (1989) (10)
- Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling (2018) (10)
- Predicting the primary fragments in mass spectrometry using ab initio Roby–Gould bond indices (2018) (10)
- Using Wavefunctions to Get More Information Out of Diffraction Experiments (2011) (10)
- Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E (2010) (10)
- 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 (2011) (9)
- Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies (2012) (9)
- Cyclopropa-Fused Quinones. The Generation and Trapping of Bicyclo(4.1.0)hepta-1(6),3-diene-2,5-dione and 1H -Cyclopropa(b)naphthalene-2,7-dione (1997) (8)
- An Entropic Mechanism of Generating Selective Ion Binding in Macromolecules (2013) (8)
- On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model (2020) (8)
- Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? (2013) (8)
- Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular crystals? (2007) (7)
- Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c) (2015) (7)
- Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis (2018) (7)
- How does overcoordination create ion selectivity? (2013) (7)
- A theoretical study of the polarized neutron scattering from Cs3CoCl5 (2001) (6)
- Implications of unitary invariance for gradient theory (1992) (6)
- Spatial symmetry and equivalence with unrestricted Hartree-Fock wavefunctions: application to the prediction of spin densities (1997) (6)
- Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules (2020) (5)
- Electronic structure from polarized neutron diffraction (1996) (4)
- 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 (2013) (4)
- S center dot center dot center dot O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide (2015) (3)
- Glycyl-L-alanine: a multi-temperature neutron study. (2014) (3)
- Ab initio study of the cyclic isomers of N2S4 (1995) (3)
- The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X‐Ray Diffraction Data. (2012) (2)
- fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins (2020) (2)
- Quantitative approaches to crystal engineering: applications to mechanical properties (2017) (2)
- Gaussian functions optimized for molecules (1998) (2)
- Analytic SCF third and fourth derivatives with model potentials (1993) (2)
- Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability Only from the Electron Density (2018) (2)
- Contributions of the electronic spin and orbital current to the CoCl4(2-) magnetic field probed in polarised neutron diffraction experiments. (2012) (2)
- HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction. (2021) (1)
- Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives (2018) (1)
- The duhka of DFT: a noble path to better functionals via a point electron approximation for the exchange–correlation hole † , ‡ (2022) (1)
- Roby-Gould bond indices as a tool for understanding chemical bonding from a mathematical and quantum mechanical perspective (2020) (1)
- Can negative spin densities really be detected in the magnetic field densities of a nitronyl nitroxide radical (2011) (1)
- The advanced treatment of hydrogen bonding in quantum crystallography (2021) (1)
- Comment on "Inter/Intramolecular Bonds in TH5+(T = C/Si/Ge): H2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds". (2019) (1)
- 11 X-ray constrained wavefunction analysis with Tonto (2021) (0)
- X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate. (2022) (0)
- Lilianna Chęcińska Author’s review - annex 2b (2016) (0)
- Transformable Single-Crystal Adsorbent Based on 1-D Coordination Polymer Skeletons (2005) (0)
- Total wavefunction refinement and charge density analysis of Z′ > 1 molecular crystals and cocrystal structures: comparison with neutron structural data (2011) (0)
- X-ray and Neutron Diffraction by Molecular Ionic Crystals (1994) (0)
- Ion Selectivity in the Aspartate Transporter GltPH (2010) (0)
- Determination of 'experimental' wavefunctions from X-ray diffraction data (2005) (0)
- Determination of Fluorophore Orientation and Energy Transfer from MD Simulations (2010) (0)
- Applications of X-ray Wavefunction Refinement (2014) (0)
- Non-linear optical properties and structure determination by combining X-ray data and QM wavefunctions (2008) (0)
- A Determination of Molecular Orbitals from X-ray Diffraction Data (1995) (0)
- What is the Geometry of Water (1995) (0)
- Estimation of optical properties from wavefunction fitting of X-ray diffraction data (2008) (0)
- A New Cyclic Isomer of N2S4 Molecule (1995) (0)
- X-ray diffraction and microscopy study of supramolecular networks of amido functionalized compounds (2008) (0)
- Higher Analytic Derivatives. Part 4. Anharmonic Effects in the Benzene Spectrum (1993) (0)
- Waverfunction refinement-derived spin density of two cAAC-SiCl3 polymorphs (2017) (0)
- Hydrogen maleate salts: precise and accurate determination of the hydrogen atom position in short hydrogen bonds using X-ray diffraction at extremely low temperatures (2016) (0)
- Front Cover: Validation of X‐ray Wavefunction Refinement (ChemPhysChem 23/2017) (2017) (0)
- A technique for the comparison and analysis of decorated molecular surfaces (2015) (0)
- X-ray wavefunction refinement – introduction, examples, validation (2013) (0)
- The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials. (2023) (0)
- Enumerating Possible Molecular Formulae in Mass Spectrometry Using a Generating Function Based Method (2022) (0)
- Structure Factors and Charge Density Description of Aluminum: A Quantum Crystallographic Study. (2022) (0)
- Quantum mechanical synthon interaction energies (2017) (0)
- Can Experimental Electron‐Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low‐Molecular Weight Enzyme Ligands? (2013) (0)
- New Cyclic Isomer of N2S4 (1995) (0)
- Cyclopropa-Fused Quinones. The Generation and Trapping of Bicyclo(4.1. 0)hepta-1(6),3-diene-2,5-dione and 1H-Cyclopropa(b)naphthalene-2,7- dione. (2010) (0)
- Experimental electron-density analysis without multipoles (2011) (0)
- Interpreting FRET in Complex Geometries (2010) (0)
- X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review. (2022) (0)
- A Model of the Open Pore MscL Based on Experimental Data and Restrained Coarse Grained Simulations (2012) (0)
- Mapping the Common Origins of Ion Selectivity in Biological Molecules (2009) (0)
- Precision and accuracy of single-crystal X-ray results (2017) (0)
- Ab Initio Prediction of Vibration-Rotation Spectra: HCCF, HFCO, SiH3+ and CH2 (1990) (0)
- Concerning the magnetisation density in magnetic neutron scattering experiments (2000) (0)
- Treatment of anharmonic motion in X-ray wavefunction refinement (XWR) (2013) (0)
- Quantum crystallography towards 'quantitative crystal engineering' (2018) (0)
- Quantum crystallography: past, present and future (2021) (0)
- Hirshfeld atom refinement for determining hydrogen positions in routine X-ray experiments (2015) (0)
- Electrostatic complementarity: a universal theme in molecular crystal structures? (2008) (0)
- An Ab Initio Neutron Diffraction Study of Cs3CoCl5 including Spin-Orbit and Finite Magnetic Field effects (1995) (0)
- Model wave function for glycyl-L-alanine from experimental diffraction data (2005) (0)
- Efficient open-shell coupled-cluster and perturbation theories (1993) (0)
- Introducing iterative X-ray wavefunction refinement (2017) (0)
- Images of unpaired electron density in molecular crystals obtained using experimentally constrained wavefunctions (2005) (0)
- CHARGE, SPIN AND MOMENTUM DENSITY (2005) (0)
This paper list is powered by the following services:
Other Resources About Dylan Jayatilaka
What Schools Are Affiliated With Dylan Jayatilaka?
Dylan Jayatilaka is affiliated with the following schools:
