A Simple Model for Halogen Bond Interaction Energies von Shaw, Robert A., Hill, J. Grant

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The completeness properties of Gaussian‐type orbitals in quantum chemistry von Shaw, Robert A.

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PSI4 1.4: Open-source software for high-throughput quantum chemistry von Smith, Daniel G. A., Burns, Lori A., Simmonett, Andrew C., Parrish, Robert M., Schieber, Matthew C., Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M., Lehtola, Susi, Misiewicz, Jonathon P., Scheurer, Maximilian, Shaw, Robert A., Schriber, Jeffrey B., Xie, Yi, Glick, Zachary L., Sirianni, Dominic A., O’Brien, Joseph Senan, Waldrop, Jonathan M., Kumar, Ashutosh, Hohenstein, Edward G., Pritchard, Benjamin P., Brooks, Bernard R., Schaefer, Henry F., Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

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BasisOpt: A Python package for quantum chemistry basis set optimization von Shaw, Robert A., Hill, J. Grant

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The quantum chemical solvation of indole: accounting for strong solute-solvent interactions using implicit/explicit models von Manian, Anjay, Shaw, Robert A, Lyskov, Igor, Russo, Salvy P

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Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods von Manian, Anjay, Shaw, Robert A, Lyskov, Igor, Russo, Salvy P

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements von Hill, J. Grant, Shaw, Robert A.

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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited von Nash, Harry W., Shaw, Robert A., Hill, John Grant

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A first principles examination of phosphorescence von Manian, Anjay, Lyskov, Igor, Shaw, Robert A, Russo, Salvy P

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Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes von Hughes, Tyler J, Shaw, Robert A, Russo, Salvy P

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Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates von Shaw, Robert A., Manian, Anjay, Lyskov, Igor, Russo, Salvy P.

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Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets von Shaw, Robert A, Hill, J. Grant

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A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach von Shaw, Robert A, Hill, J. Grant

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Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy von Shaw, Robert A, Hill, J. Grant, Legon, Anthony C

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Advancing structural biology through breakthroughs in AI von Aithani, Laksh, Alcaide, Eric, Bartunov, Sergey, Cooper, Christopher D.O., Doré, Andrew S., Lane, Thomas J., Maclean, Finlay, Rucktooa, Prakash, Shaw, Robert A., Skerratt, Sarah E.

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Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials von Shaw, Robert A., Hill, J. Grant

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CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field von Shaw, Robert A, Johnston-Wood, Tristan, Ambrose, Benjamin, Craggs, Timothy D, Hill, J. Grant

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Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin von Singh, Santosh K, Joshi, Prasad Ramesh, Shaw, Robert A, Hill, J Grant, Das, Aloke

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Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P... von Bartlett, Stewart W., Coles, Simon J., Davies, David B., Hursthouse, Michael B., Kiliç, Adem, Shaw, Robert A., İbişogˇlu, Hanife, Ün, İlker

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Geology and Tectonics of Northwestern South America: The Pacific-Caribbean-Andean Junction von Cediel, Fabio, Shaw, Robert Peter

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