J. Grant Hill - Related publications

School of Chemistry University of Glasgow, Glasgow, Scotland, United Kingdom 
Theoretical chemistry, computational chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Lesiuk M. A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations. The Journal of Chemical Physics. 152: 044104. PMID 32007079 DOI: 10.1063/1.5129883   
2020 Chen J, Chan B, Shao Y, Ho J. How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters? Physical Chemistry Chemical Physics : Pccp. PMID 32022044 DOI: 10.1039/c9cp06792b   
2020 Woller T, Banerjee A, Sylvetsky N, Santra G, Deraet X, De Proft F, Martin JML, Alonso M. Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems. The Journal of Physical Chemistry. A. PMID 32093467 DOI: 10.1021/acs.jpca.9b10880   
2020 Annaberdiyev A, Melton CA, Bennett MC, Wang G, Mitas L. Accurate atomic correlation and total energies for correlation consistent effective core potentials. Journal of Chemical Theory and Computation. PMID 32027496 DOI: 10.1021/acs.jctc.9b00962   
2020 Garcia J, Szalewicz K. Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms. The Journal of Physical Chemistry. A. PMID 31961678 DOI: 10.1021/acs.jpca.9b11900   
2020 Fouda AAE, Besley NA. Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. Journal of Computational Chemistry. PMID 31965597 DOI: 10.1002/jcc.26153   
2020 Hirao K, Chan B, Song JW, Bhattarai K, Tewary S. Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. Journal of Computational Chemistry. PMID 32108955 DOI: 10.1002/jcc.26181   
2020 Nieman R, Aquino AJA, Lischka H. Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers. The Journal of Chemical Physics. 152: 044306. PMID 32007063 DOI: 10.1063/1.5139411   
2020 Medved' M, Iglesias-Reguant A, Reis H, Góra RW, Luis JM, Zaleśny R. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems. Physical Chemistry Chemical Physics : Pccp. 22: 4225-4234. PMID 32043097 DOI: 10.1039/c9cp06620a   
2020 Nhat PV, Si NT, Nguyen MT. Structural Evolution and Stability Trend of Small-Sized Gold Clusters Au (n = 20 - 30). The Journal of Physical Chemistry. A. PMID 31990548 DOI: 10.1021/acs.jpca.9b09287   
2020 Metcalf DP, Koutsoukas A, Spronk SA, Claus BL, Loughney DA, Johnson SR, Cheney DL, Sherrill CD. Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory. The Journal of Chemical Physics. 152: 074103. PMID 32087645 DOI: 10.1063/1.5142636   
2020 Foglia NO, González Lebrero MC, Biekofsky RR, Estrin DA. Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy. Journal of Chemical Theory and Computation. PMID 31999449 DOI: 10.1021/acs.jctc.9b01081   
2020 Chen JL, Sun T, Wang YB, Wang W. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy. Journal of Computational Chemistry. PMID 32045021 DOI: 10.1002/jcc.26171   
2020 Loos PF, Lipparini F, Boggio-Pasqua M, Scemama A, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules. Journal of Chemical Theory and Computation. PMID 31986042 DOI: 10.1021/acs.jctc.9b01216   
2020 Kiem DH, Sim JH, Yoon H, Han MJ. First-principles-based calculation of branching ratio for 5d, 4d, and 3d transition metal systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32079011 DOI: 10.1088/1361-648X/ab786f   
2020 Dagdigian PJ. Interaction of the HS molecule with molecular hydrogen: Ab initio potential energy surface and scattering calculations. The Journal of Chemical Physics. 152: 074307. PMID 32087660 DOI: 10.1063/1.5144604   
2020 Förster A, Franchini M, van Lenthe E, Visscher L. A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals. Journal of Chemical Theory and Computation. PMID 31930915 DOI: 10.1021/acs.jctc.9b00854   
2020 Sánchez HR. Calculation of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and scaled same-spin second-order Møller-Plesset perturbation theory. Journal of Computational Chemistry. PMID 31975421 DOI: 10.1002/jcc.26147   
2020 Wakchaure PD, Ganguly B. Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study. Journal of Computational Chemistry. PMID 32064637 DOI: 10.1002/jcc.26174   
2020 Partovi-Azar P, Sebastiani D. Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state. The Journal of Chemical Physics. 152: 064101. PMID 32061215 DOI: 10.1063/1.5140262   
2020 Knochenmuss R, Sinha RK, Leutwyler S. Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method. Annual Review of Physical Chemistry. PMID 32070214 DOI: 10.1146/annurev-physchem-050317-014224   
2020 Ruiz-Blanco YB, Sanchez-Garcia E. CL-FEP: An End-State Free Energy Perturbation Approach. Journal of Chemical Theory and Computation. PMID 32109052 DOI: 10.1021/acs.jctc.9b00725   
2020 Graham DS, Wen X, Chulhai DV, Goodpaster JD. Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems. Journal of Chemical Theory and Computation. PMID 32105469 DOI: 10.1021/acs.jctc.9b01185   
2020 Bai S, Han X, Bai J, Jiao Y, Wang H, Zhao J, Jia S. Observation of photoassociation spectroscopy of ultralong 37D + 6SCs Rydberg molecules. The Journal of Chemical Physics. 152: 084302. PMID 32113370 DOI: 10.1063/1.5132993   
2020 Casals-Sainz JL, Guevara-Vela JM, Francisco E, Rocha-Rinza T, Martín Pendás Á. Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller-Plesset energy. Journal of Computational Chemistry. PMID 32058617 DOI: 10.1002/jcc.26169   
2020 Golze D, Keller L, Rinke P. Accurate Absolute and Relative Core-Level Binding Energies from . The Journal of Physical Chemistry Letters. 1840-1847. PMID 32043890 DOI: 10.1021/acs.jpclett.9b03423   
2020 Vermeeren P, van der Lubbe SCC, Fonseca Guerra C, Bickelhaupt FM, Hamlin TA. Understanding chemical reactivity using the activation strain model. Nature Protocols. PMID 31925400 DOI: 10.1038/s41596-019-0265-0   
2020 Zhang L, Truhlar DG, Sun S. Association of Cl with CH by unified variable-reaction-coordinate and reaction-path variational transition-state theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 32123079 DOI: 10.1073/pnas.1920018117   
2020 Su NQ, Mahler A, Yang W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The Journal of Physical Chemistry Letters. PMID 32004430 DOI: 10.1021/acs.jpclett.9b03888   
2020 Persaud RR, Chen M, Dixon DA. Prediction of Structures and Atomization Energies of Coinage Metals, (M), n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy. The Journal of Physical Chemistry. A. PMID 32032484 DOI: 10.1021/acs.jpca.9b11801   
2020 Xu LT, Cooper DL, Dunning TH. Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene. Journal of Computational Chemistry. PMID 32124992 DOI: 10.1002/jcc.26185   
2020 Ali MR, Mezei M. Observation of quantum signature in rivastigmine chemical bond break-up and quantum energetics, spectral studies of anti-Alzheimer inhibitors. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 31870208 DOI: 10.1080/07391102.2019.1708462   
2020 Chan L, Hutchison GR, Morris GM. BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation. Physical Chemistry Chemical Physics : Pccp. PMID 32091055 DOI: 10.1039/c9cp06688h   
2020 Čurík R, Hvizdoš D, Greene CH. Dissociative Recombination of Cold HeH^{+} Ions. Physical Review Letters. 124: 043401. PMID 32058740 DOI: 10.1103/PhysRevLett.124.043401   
2020 Zurita J, Rodriguez V, Zambrano C, Mora JR, Rincón L, Torres FJ. Theoretical Description of R-X⋯NH Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion. Molecules (Basel, Switzerland). 25. PMID 31991810 DOI: 10.3390/molecules25030530   
2020 Rizzi A, Jensen T, Slochower DR, Aldeghi M, Gapsys V, Ntekoumes D, Bosisio S, Papadourakis M, Henriksen NM, de Groot BL, Cournia Z, Dickson A, Michel J, Gilson MK, Shirts MR, et al. The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design. PMID 31984465 DOI: 10.1007/s10822-020-00290-5   
2020 Matsuzawa NN, Arai H, Sasago M, Fujii E, Goldberg A, Mustard TJ, Kwak HS, Giesen DJ, Ranalli F, Halls MD. Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud Computing Environment. The Journal of Physical Chemistry. A. PMID 32069044 DOI: 10.1021/acs.jpca.9b10998   
2020 Sommerfeld T, Davis MC. Excluded-volume descriptors for dipole-bound anions: Amine N-oxides as a test case. The Journal of Chemical Physics. 152: 054102. PMID 32035463 DOI: 10.1063/1.5142624   
2020 Zachariou A, Hawkins AP, Collier P, Howe RF, Lennon D, Parker SF. The Methyl Torsion in Unsaturated Compounds. Acs Omega. 5: 2755-2765. PMID 32095699 DOI: 10.1021/acsomega.9b03351   
2020 Hu Y, Vasiliu M, Thanthiriwatte KS, Jackson VE, Chaka AM, Dixon DA. Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics. The Journal of Physical Chemistry. A. PMID 32004000 DOI: 10.1021/acs.jpca.9b11741   
2020 Hu Q, Weng M, Chen X, Li S, Pan F, Wang LW. Neural Network Force Fields For Metal Growth Based On Energy Decompositions. The Journal of Physical Chemistry Letters. PMID 32000486 DOI: 10.1021/acs.jpclett.9b03780   
2020 Aguirre NF, Morgenstern A, Cawkwell MJ, Batista ER, Yang P. Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 32078317 DOI: 10.1021/acs.jctc.9b00880   
2020 Kottmann JS, Bischoff FA, Valeev EF. Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy. The Journal of Chemical Physics. 152: 074105. PMID 32087647 DOI: 10.1063/1.5141880   
2020 Okiyama Y, Fukuzawa K, Komeiji Y, Tanaka S. Taking Water into Account with the Fragment Molecular Orbital Method. Methods in Molecular Biology (Clifton, N.J.). 2114: 105-122. PMID 32016889 DOI: 10.1007/978-1-0716-0282-9_7   
2020 Selvaratnam B, Koodali RT, Miro P. Application of Symmetry Functions to Large Chemical Spaces Using Convolutional Neural Network. Journal of Chemical Information and Modeling. PMID 32053367 DOI: 10.1021/acs.jcim.9b00835   
2020 Kreplin DA, Knowles PJ, Werner HJ. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102. PMID 32087666 DOI: 10.1063/1.5142241   
2020 Zhao X, Huang W, Song D, Lin R, Huang H, Huang J, Wu B, Huang Y, Ye G. The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp hybridization hydrogen. Journal of Molecular Modeling. 26: 56. PMID 32048049 DOI: 10.1007/s00894-020-4300-4   
2020 Saeed A, Altarawneh M, Siddique K, Conesa JA, Ortuño N, Dlugogorski BZ. Photodecomposition properties of brominated flame retardants (BFRs). Ecotoxicology and Environmental Safety. 192: 110272. PMID 32061989 DOI: 10.1016/j.ecoenv.2020.110272   
2020 Patel P, Kuntz DM, Jones MR, Brooks BR, Wilson AK. SAMPL6 logP challenge: machine learning and quantum mechanical approaches. Journal of Computer-Aided Molecular Design. PMID 32002780 DOI: 10.1007/s10822-020-00287-0   
2020 Ashida T, Kikuchi T. A new method for estimating the relative binding free energy, derived from a free energy variational principle for the Pim-1-kinase-ligand and FKBP-ligand systems. Journal of Computer-Aided Molecular Design. PMID 32107701 DOI: 10.1007/s10822-020-00302-4