Search Results - "Shaw, Robert A"

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

“…Halogen bonds are prevalent in many areas of chemistry, physics, and biology. We present a statistical model for the interaction energies of halogen-bonded…”
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The completeness properties of Gaussian‐type orbitals in quantum chemistry by Shaw, Robert A.

“…In this work, I extend results on the convergence of Gaussian basis sets in quantum chemistry, previously shown for ground‐state hydrogenic wavefunctions, to…”
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Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods by Manian, Anjay, Shaw, Robert A, Lyskov, Igor, Russo, Salvy P

“…Ab initio treatments of interexcited state internal conversion (IC) are more often than not missing from exciton dynamic descriptions, because of their…”
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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited by Nash, Harry W., Shaw, Robert A., Hill, John Grant

“…We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density‐fitted Hartree–Fock calculations with the correlation consistent…”
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A first principles examination of phosphorescence by Manian, Anjay, Lyskov, Igor, Shaw, Robert A, Russo, Salvy P

“…This paper explores phosphorescence from a first principles standpoint, and examines the intricacies involved in calculating the spin-forbidden T 1 → S 0…”
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Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes by Hughes, Tyler J, Shaw, Robert A, Russo, Salvy P

“…We investigate dispersion interactions in a selection of atomic, molecular, and molecule–surface systems, comparing high-level correlated methods with…”
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Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets by Shaw, Robert A, Hill, J. Grant

“…Auxiliary basis sets for use in the resolution of the identity (RI) approximation in explicitly correlated methods are presented for the elements H–Ar. These…”
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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 by Shaw, Robert A, Hill, J. Grant

“…A novel method for the accurate and efficient calculation of interaction energies in weakly bound complexes composed of a large number of molecules is…”
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Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy by Shaw, Robert A, Hill, J. Grant, Legon, Anthony C

“…Intermolecular halogen bonding in complexes of phosphine and dihalogens has been theoretically investigated using explicitly correlated coupled cluster methods…”
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Midbond basis functions for weakly bound complexes by Shaw, Robert A., Hill, J. Grant

“…Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large,…”
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Advancing structural biology through breakthroughs in AI by 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.

“…The past century has witnessed an exponential increase in our atomic-level understanding of molecular and cellular mechanisms from a structural perspective,…”
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CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field by Shaw, Robert A, Johnston-Wood, Tristan, Ambrose, Benjamin, Craggs, Timothy D, Hill, J. Grant

“…We present CHARMM-compatible force field parameters for a series of fluorescent dyes from the Alexa, Atto, and Cy families, commonly used in Förster resonance…”
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Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin by Singh, Santosh K, Joshi, Prasad Ramesh, Shaw, Robert A, Hill, J Grant, Das, Aloke

“…The competition and cooperation between weak intermolecular interactions are important in determining the conformational preferences of molecules…”
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Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P3Cl(6 − n)(NHBut)n derivatives by Bartlett, Stewart W., Coles, Simon J., Davies, David B., Hursthouse, Michael B., Kiliç, Adem, Shaw, Robert A., İbişogˇlu, Hanife, Ün, İlker

“…A series of compounds of the N3P3Cl(6 −n)(NHBut)n family (where n = 0, 1, 2, 4 and 6) are presented, and their molecular parameters are related to trends in…”
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The Pre-Anschluss Vienna School of Medicine - The medical scientists: Karl Landsteiner (1868-1943) and Otto Loewi (1873-1961) by Shaw, Lily Bzl, Shaw, Robert A

“…Two famous medical scientists are described whose major advances were made largely from laboratory-based research. Karl Landsteiner, who received the Nobel…”
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The pre-Anschluss Vienna School of Medicine - the physicians: Sigmund Freud (1856-1939), Julius Wagner-Jauregg (1857-1940) and Karel Wenckebach (1864-1940) by Shaw, Lily Bzl, Shaw, Robert A

“…Three physicians are discussed. Sigmund Freud, probably the best-known member of the Vienna School of Medicine, was the path-breaking pioneer in psychoanalysis…”
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Fulminant hepatitis following chemotherapy treatment for breast cancer by Shoushtari, Ali Hakim, Shaw, Robert A

“…A woman in her early 50s was admitted to the intensive care unit with nausea, altered mental status and hepatic failure. She had a history of asymptomatic…”
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The Pre-Anschluss Vienna School of Medicine--The surgeons: Ignaz Semmelweis (1818-1865), Theodor Billroth (1829-1894) and Robert Bárány (1876-1936) by Shaw, Lily B Z L, Shaw, Robert A

“…A brief history of the Vienna School of Medicine is sketched out from its founding in the mid-18th century by Gerard van Swieten until the Anschluss in March…”
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Employing universal design for instruction by Shaw, Robert A.

“…College courses can be designed without special accommodations and be accessible for diverse students…”
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Regioselective Sodium Cation-Assisted Synthesis of the First Bis-Transannular Cyclotriphosphazatriene Derivatives of a Chiral Ligand Type by Brandt, Krystyna, Porwolik, Iwona, Olejnik, Anna, Shaw, Robert A, Davies, David B, Hursthouse, Michael B, Sykara, Georgia D

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