Search Results - "FOWLER, W. P"

Patterns of Ring Currents in Conjugated Molecules:  A Few-Electron Model Based on Orbital Contributions by Steiner, E, Fowler, P. W

“…In the CTOCD-DZ (continuous transformation of origin of current density-diamagnetic zero) formulation of coupled Hartree−Fock theory for magnetic response of…”
Get full text

Symmetry-extended counting rules for periodic frameworks by Guest, S. D., Fowler, P. W.

“…A symmetry-adapted version of the Maxwell rule appropriate to periodic bar-and-joint frameworks is obtained, and is further extended to body-and-joint systems…”
Get full text

Stacked-Ring Aromaticity: An Orbital Model by Bean, D. E, Fowler, P. W

“…Visualization of induced current density using the ipsocentric CHF/CTOCD-DZ/6-31G** approach gives a direct demonstration of the literature proposal of…”
Get full text

Materials science A stable non-classical metallofullerene family by Dorn, H. C, Stevenson, S, Fowler, P. W, Heine, T, Duchamp, J. C, Rice, G, Glass, T, Harich, K, Hajdu, E, Bible, R

“…In the evolving field of fullerenes, nanotubes and endohedral metallofullerenes, the isolated-pentagon rule (IPR) is sacrosanct - exceptions have been…”
Get full text

Full Spectral Decomposition of Ring Currents by Steiner, E, Soncini, A, Fowler, P. W

“…Within the ipsocentric method for calculation of molecular magnetic response, projection of perturbed orbitals onto the virtual orbital space allows partition…”
Get full text

Rigidity of periodic and symmetric structures in nature and engineering by Guest, S. D., Fowler, P. W., Power, S. C.

Get full text

Current Densities of Localized and Delocalized Electrons in Molecules by Steiner, E, Fowler, P. W, Havenith, R. W. A

“…In the ipsocentric formulation of the response of a molecular charge cloud to an external magnetic field, each point is taken as its own gauge origin. Orbital…”
Get full text

Aromatization of Fulvene by Complexation with Lithium by Oziminski, W. P, Krygowski, T. M, Fowler, P. W, Soncini, A

“…At the B3LYP/6-311++G(d,p) level, approach of a lithium atom to a face of the fulvene molecule leads to formation of a complex with binding energy 41 kcal/mol…”
Get full text

Pseudo-π currents: rapid and accurate visualisation of ring currents in conjugated hydrocarbons by Fowler, P.W, Steiner, E

“…An inexpensive method for accurate simulation of π contributions to ring currents is proposed. A conjugated carbon framework is formally replaced by a set of…”
Get full text

Capturing the elusive aromaticity of bicalicene by Oziminski, W P, Palusiak, M, Dominikowska, J, Krygowski, T M, Havenith, R W A, Gibson, C M, Fowler, P W

“…The ring-current aromaticity of the bicalicene molecule arises, in spite of the 16 π carbon perimeter, from strong local diatropic circulations on the two…”
Get more information

Experimental and Theoretical Characterization of the Hexaazidophosphate(V) Ion by Portius, P, Fowler, P. W, Adams, H, Todorova, T. Z

“…(PPN)[P(N3)6] (2) was synthesized by the metathesis of Na[P(N3)6] (1) and (PPN)N3 (PPN+ = {(Ph3P)2N}+), allowing for the isolation and full characterization of…”
Get full text

Mobility of ‘N-loops’: bodies cyclically connected by intersecting revolute hinges by Guest, S. D., Fowler, P. W.

“…bodies, cyclically connected by pairs of intersecting revolute hinges. A symmetry-extended version of the Grübler criterion for counting kinematic degrees of…”
Get full text

Zigzags, Railroads, and Knots in Fullerenes by Deza, M, Dutour, M, Fowler, P. W

“…Two connections between fullerene structures and alternating knots are established. Knots may appear in two ways:  from zigzag s, i.e., circuits (possibly…”
Get full text

Ring-current aromaticity in triplet states of 4n π electron monocycles by FOWLER, P. W, STEINER, E, JENNESKENS, L. W

Get full text

Current density, chemical shifts and aromaticity by Fowler, P. W., Steiner, E., Havenith, R. W. A., Jenneskens, L. W.

“…The intimate link between chemical shifts and magnetic criteria for aromaticity prompts a search for detailed understanding of patterns of current density…”
Get full text

A symmetry-extended mobility rule by Guest, S.D., Fowler, P.W.

“…A symmetry-extended mobility rule for mechanical linkages is presented, in which the conventional mobility criterion for a linkage is subsumed and strengthened…”
Get full text

A symmetry extension of Maxwell's rule for rigidity of frames by Fowler, P.W., Guest, S.D.

“…A symmetry extension of Maxwell's rule for rigidity of frames is found. This rule subsumes and strengthens Maxwell's 1864 rule by requiring that the internal…”
Get full text

Theoretical studies of van der Waals molecules and intermolecular forces by Buckingham, A. D, Fowler, P. W, Hutson, Jeremy M

Get full text

A Pentagon-Proximity Model for Local Aromaticity in Fullerenes and Nanotubes by Van Lier, G, Fowler, P. W, De Proft, F, Geerlings, P

“…A model is constructed for the local aromaticity of fullerenes and nanotubes. Starting from three infinite series of cylindrical fullerenes, each based on…”
Get full text

Combination of Column Temperature Gradient and Mobile Phase Flow Gradient in Microcolumn and Capillary Column High-Performance Liquid Chromatography by Houdiere, F, Fowler, P. W. J, Djordjevic, N. M

“…The combination of several gradient modes (solvent, temperature, and flow programming) is rarely used in HPLC analysis. In this work, the separations obtained…”
Get full text