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R. Shaw · SciRah

Researcher profile · Semantic Scholar

R. Shaw

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R. Shaw — researcher profile on SciRah

h-index: 29
Works: 393
Citations: 4,936

Most-cited papers

Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Daniel G. A. Smith, L. A. Burns, Andrew C. Simmonett, R. Parrish +31 more
2020Journal of Chemical Physics977 citations Open access
Semantic Scholar
Chiral configurations of cyclophosphazenes
D. Davies, T. A. Clayton, Robert E. Eaton, R. Shaw +6 more
200061 citations
Semantic Scholar
Anomalous NMR behavior of meso compounds with remote stereogenic centers on addition of chiral shift reagent or chiral solvating agent.
S. Beşli, S. Coles, D. Davies, R. J. Eaton +5 more
2003Journal of the American Chemical Society52 citations
Semantic Scholar
THERMODYNAMIC VS SUPRAMOLECULAR EFFECTS IN THE REGIOCONTROL OF THE FORMATION OF NEW CYCLOTRIPHOSPHAZENE-CONTAINING CHIRAL LIGANDS WITH 1,1'-BINAPHTHYL UNITS : SPIRO VS ANSA SUBSTITUTION AT THE N3P3 RING
K. Brandt, I. Porwolik-Czomperlik, M. Siwy, T. Kupka +4 more
199745 citations
Semantic Scholar
Diastereoisomeric singly bridged cyclophosphazene-macrocyclic compounds.
I. Porwolik-Czomperlik, K. Brandt, T. A. Clayton, D. Davies +2 more
2002Inorganic Chemistry41 citations
Semantic Scholar
Competitive formation of spiro and ansa derivatives in the reactions of tetrafluorobutane-1,4-diol with hexachlorocyclotriphosphazene: A comparison with butane-1,4-diol
S. Beşli, S. Coles, D. Davies, R. J. Eaton +2 more
200640 citations Open access
Semantic Scholar
A REGIOSELECTIVE ROUTE TO NEW POLYTOPIC RECEPTORS BY DIAMINOLYSIS OF CHLOROCYCLOTRIPHOSPHAZATRIENE-CONTAINING CROWN ETHERS
K. Brandt, I. Porwolik-Czomperlik, M. Siwy, T. Kupka +6 more
199936 citations
Semantic Scholar
The structural and stereogenic properties of pentaerythritoxy-bridged cyclotriphosphazene derivatives: spiro-spiro, spiro-ansa and ansa-ansa isomers.
S. Coles, D. Davies, R. J. Eaton, M. Hursthouse +3 more
2006Dalton Transactions34 citations
Semantic Scholar
Chiral configurations of spermine-bridged cyclotriphosphazatrienes
S. Coles, D. Davies, R. J. Eaton, M. Hursthouse +4 more
200232 citations
Semantic Scholar
Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy-4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]
S. Coles, D. Davies, M. Hursthouse, S. Huth +6 more
1995Chemistry Central Journal31 citations Open access
Semantic Scholar
Host−Guest Complex Dependent Regioselectivity in Substitution Reactions of Chlorocyclotriphosphazene-Containing PNP-Crowns with Alkylenediamines
K. Brandt, Iwona Porwolik, M. Siwy, T. Kupka +4 more
199730 citations
Semantic Scholar
New Lariat Ether-Type Macrocycles with Cyclophosphazene Subunits
K. Brandt, Iwona Porwolik, T. Kupka, A. Olejnik +2 more
199529 citations
Semantic Scholar
Retention of configuration in the nucleophilic substitution reactions of some nine-membered ansa derivatives of cyclotriphosphazatriene.
S. Beşli, S. Coles, D. Davies, M. Hursthouse +3 more
2004Chemistry28 citations
Semantic Scholar
Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P3Cl(6 - n)(NHBu(t))n derivatives.
Stewart W Bartlett, S. Coles, D. Davies, M. Hursthouse +4 more
2006Acta Crystallographica Section B Structural Science27 citations Open access
Semantic Scholar
Structural and stereogenic properties of spiro- and ansa-substituted 1,3-propanedioxy derivatives of a spermine-bridged cyclotriphosphazene
S. Coles, D. Davies, R. J. Eaton, A. KiliÇ +2 more
200624 citations
Semantic Scholar
Stereogenic properties of 1,3-disubstituted derivatives of cyclotriphosphazene: cis (meso) and trans (racemic) isomers
S. Coles, D. Davies, R. J. Eaton, M. Hursthouse +5 more
200423 citations
Semantic Scholar
REGIOSELECTIVE SODIUM CATION-ASSISTED SYNTHESIS OF THE FIRST BIS-TRANSANNULAR CYCLOTRIPHOSPHAZATRIENE DERIVATIVES OF A CHIRAL LIGAND TYPE
K. Brandt, Iwona Porwolik, A. Olejnik, R. Shaw +3 more
199623 citations
Semantic Scholar
A spiro to ansa rearrangement in cyclotriphosphazene derivatives.
S. Beşli, S. Coles, D. Davies, M. Hursthouse +2 more
2007Dalton Transactions22 citations
Semantic Scholar
Competitive formation of cis and trans derivatives in the nucleophilic substitution reactions of cyclophosphazenes having a mono-spiro P-NHR group.
S. Beşli, S. Coles, D. Davies, A. KiliÇ +4 more
2011Dalton Transactions21 citations
Semantic Scholar
Chiral separation and CD characterisation of enantiomeric cyclotriphosphazene derivatives.
Bui T. T. Tam, S. Coles, D. Davies, A. Drake +5 more
2005Chirality21 citations
Semantic Scholar
Solvent influence on the conformation of cyclosporin. An FT-IR study
R. Shaw, H. Mantsch, B. Chowdhry
199321 citations Open access
Semantic Scholar
Bridged cyclophosphazenes resulting from deprotonation reactions of cyclotriphophazenes bearing a P-NH group.
S. Beşli, S. Coles, D. Davies, A. KiliÇ +1 more
2011Dalton Transactions20 citations
Semantic Scholar
Crystallographic Proof of Double Walden Inversion in Nucleophilic Substitution Reactions of Macrocyclic Cyclotriphosphazene Derivatives
S. Beşli, S. Coles, D. Davies, R. J. Eaton +3 more
200520 citations
Semantic Scholar
PHOSPHORUS-NITROGEN COMPOUNDS. PART 72.1 THE REACTIONS OF OCTACHLOROCYCLOTETRA-PHOSPHAZATETRAENE WITH SPERMIDINE AND SPERMINE
A. KiliÇ, Z. Kılıç, R. Shaw
199120 citations
Semantic Scholar
Modeling radiative and non-radiative pathways at both the Franck-Condon and Herzberg-Teller approximation level.
A. Manian, R. Shaw, I. Lyskov, W. Wong +1 more
2021Journal of Chemical Physics19 citations Open access
Semantic Scholar
Application of electrophile-mediated cyclisations to the synthesis of the hexahydroazepine ring system
R. Shaw, D. Lathbury, Martin Anderson, T. Gallagher
199119 citations
Semantic Scholar
Structural investigations of phosphorus-nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene.
S. Beşli, S. Coles, D. Davies, M. Hursthouse +4 more
2002Acta Crystallographica Section B Structural Science17 citations
Semantic Scholar
A cis-directing effect towards diols by an exocyclic P-NHR moiety in cyclotriphosphazenes
S. Beşli, S. Coles, D. Davies, A. KiliÇ +4 more
200916 citations
Semantic Scholar
Chiral configurations of spirane-bridged cyclotriphosphazenes
S. Coles, D. Davies, R. J. Eaton, M. Hursthouse +3 more
200416 citations
Semantic Scholar
PHOSPHORUS-NITROGEN COMPOUNDS. PART 711. THE REACTIONS OF HEXACHLOROCYCLOTRIPHOSPHAZATRIENE WITH BIS(2-HYDROXYETHYL)ETHER. NUCLEAR MAGNETIC RESONANCE SPECTROSCOPIC STUDIES OF THE PRODUCTS
R. Shaw, S. Ture
199115 citations
Semantic Scholar
The completeness properties of Gaussian‐type orbitals in quantum chemistry
R. Shaw
2020International Journal of Quantum Chemistry13 citations Open access
Semantic Scholar
Stereoisomerism in pentaerythritol-bridged cyclotriphosphazene tri-spiranes: spiro and ansa 1,3-propanediyldioxy disubstituted derivatives
Aylin Uslu, S. Coles, D. Davies, R. J. Eaton +3 more
200513 citations Open access
Semantic Scholar
A Simple Model for Halogen Bond Interaction Energies
R. Shaw, J. G. Hill
2019Inorganics12 citations Open access
Semantic Scholar
Stereogenic properties of spiranes combined with four equivalent conventional centres of chirality.
S. Coles, D. Davies, R. J. Eaton, M. Hursthouse +3 more
2007Dalton Transactions12 citations
Semantic Scholar
Chirality in cyclotriphosphazenes with one stereogenic centre
S. Beşli, S. Coles, D. Davies, R. J. Eaton +5 more
200412 citations
Semantic Scholar
PHOSPHORUS-NITROGEN COMPOUNDS. PART 70.1 AMINOLYSIS OF P-TRICHLORO-N-DICHLOROPHOSPHORYLMONOPHOSPHAZENE, C13P=N-P(O)Cl2
A. KiliÇ, Z. Kılıç, R. Shaw
199112 citations
Semantic Scholar
Comparison of high-performance liquid chromatography of cyclotriphosphazene derivatives with one or two equivalent stereogenic centres.
S. Beşli, D. Davies, A. KiliÇ, R. Shaw +3 more
2006Journal of Chromatography A11 citations
Semantic Scholar
New Molecular Receptors with Cyclophosphazene Subunits: Synthesis, Reactivity, and Structure-Property Relationships
K. Brandt, I. Porwolik-Czomperlik, M. Siwy, T. Kupka +3 more
199911 citations
Semantic Scholar
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.
J. G. Hill, R. Shaw
2021Journal of Chemical Physics10 citations Open access
Semantic Scholar
Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes.
Tyler J. Hughes, R. Shaw, S. Russo
2020Journal of Physical Chemistry A10 citations Open access
Semantic Scholar
Clathrate and channel inclusion systems co-exist in the crystal structure of a bis-C-pivot macrocycle (Z? = 2)
Selen Bilge, S. Coles, D. Davies, M. Hursthouse +3 more
20089 citations
Semantic Scholar
Conformational changes in the cyclic undecapeptide cyclosporin induced by interaction with metal ions. An FTIR study.
R. Shaw, H. Mantsch, B. Chowdhry
1994International Journal of Biological Macromolecules9 citations
Semantic Scholar
Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates.
R. Shaw, A. Manian, I. Lyskov, S. Russo
2021Journal of Chemical Physics8 citations
Semantic Scholar
CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.
R. Shaw, Tristan Johnston-Wood, Benjamin Ambrose, Timothy D. Craggs +1 more
2020Journal of Chemical Theory and Computation8 citations Open access
Semantic Scholar
libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials
R. Shaw, J. G. Hill
2021Journal of Open Source Software7 citations Open access
Semantic Scholar
Turn conformations in peptides containing the -Xaa-Ser- sequence.
R. Shaw, A. Perczel, G. Fasman, H. Mantsch
2009International journal of peptide & protein research7 citations
Semantic Scholar
Dimorphism in 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene and 6,6-dichloro-2,2:4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene.
S. Coles, D. Davies, Ferda Hacıvelioğlu, M. Hursthouse +3 more
2007Acta Crystallographica Section C: Crystal Structure Communications7 citations Open access
Semantic Scholar
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.
A. Manian, R. Shaw, I. Lyskov, S. Russo
2022Journal of Chemical Theory and Computation6 citations
Semantic Scholar
Structural investigations of phosphorus-nitrogen compounds. 6. Relationships between molecular parameters in per-X-substituted bridged spermine derivatives and basicity constants SigmaalphaR of substituents.
S. Coles, D. Davies, M. Hursthouse, A. KiliÇ +3 more
2004Acta Crystallographica Section B Structural Science6 citations Open access
Semantic Scholar
Structural investigations of phosphorus-nitrogen compounds. 5. Relationships between molecular parameters of 2,2-diphenyl-4,6-cis-oxytetra(ethyleneoxy)-4,6-R2-cyclotriphosphazatrienes (R = Cl, OCH2CF3, OPh, OMe, NHPh, NHBut) and substituent basicity constants.
S. Beşli, S. Coles, D. Davies, M. Hursthouse +3 more
2002Acta Crystallographica Section B Structural Science6 citations
Semantic Scholar

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A. KiliÇ×25
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M. Hursthouse×24
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