@article {Rueda-Becerril2012,
	title = {Fluorine transfer to alkyl radicals.},
	journal = {J. Am. Chem. Soc.},
	volume = {134},
	number = {9},
	year = {2012},
	month = {mar},
	pages = {4026{\textendash}9},
	abstract = {The development of new synthetic technologies for the selective fluorination of organic compounds has increased with the escalating importance of fluorine-containing pharmaceuticals. Traditional methods potentially applicable to drug synthesis rely on the use of ionic forms of fluorine (F(-) or F(+)). Radical methods, while potentially attractive as a complementary approach, are hindered by a paucity of safe sources of atomic fluorine (F({\textbullet})). A new approach to alkyl fluorination has been developed that utilizes the reagent N-fluorobenzenesulfonimide as a fluorine transfer agent to alkyl radicals. This approach is successful for a broad range of alkyl radicals, including primary, secondary, tertiary, benzylic, and heteroatom-stabilized radicals. Furthermore, calculations reveal that fluorine-containing ionic reagents are likely candidates for further expansion of this approach to polar reaction media. The use of these reagents in alkyl radical fluorination has the potential to enable powerful new transformations that otherwise would take multiple synthetic steps.},
	keywords = {Fluorinated, Fluorinated: chemical synthesis, Fluorinated: chemistry, FLUORINE, Fluorine: chemistry, Free Radicals, Free Radicals: chemical synthesis, Free Radicals: chemistry, HYDROCARBONS, models, MOLECULAR, molecular structure, quantum theory},
	issn = {1520-5126},
	doi = {10.1021/ja211679v},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/22320293},
	author = {Rueda-Becerril, Montserrat and Sazepin, Claire Chatalova and Leung, Joe Cho Tak and Okbinoglu, Tulin and Kennepohl, Pierre and Paquin, Jean-Fran{\c c}ois and Sammis, Glenn M}
}
@article {Martin-Diaconescu2009,
	title = {Effects of hyperconjugation on the electronic structure and photoreactivity of organic sulfonyl chlorides.},
	journal = {Inorg. Chem.},
	volume = {48},
	number = {3},
	year = {2009},
	month = {feb},
	pages = {1038{\textendash}44},
	publisher = {The University of British Columbia, Department of Chemistry, Vancouver, British Columbia V6T 1Z1.},
	abstract = {The electronic structure of organic sulfonyl compounds of the form RSO(2)G (G = -Cl, -OH, -CH(3)) is investigated to evaluate the effect of aryl R groups on photocleavage of the S-G bond. Sulfur K-edge X-ray absorption spectroscopy (XAS) provides a direct measure of the empty low-lying molecular orbitals in these complexes and, in combination with DFT calculations, a detailed description of the bonding in these compounds. The presence of an aryl group bound to the sulfonyl moiety has a significant impact on the spectroscopy and electronic structure of the site. The analysis suggests that the SCl(sigma*) orbital is significantly affected by mixing with the aryl pi* manifold. This mixing is dependent upon the nature of G and is most pronounced in the sulfonyl chlorides, where the energy of the SCl(sigma*) orbital is lowered by approximately 0.5 eV. The observed mixing is best described as excited-state hyperconjugation of the aryl pi system into the SCl(sigma*) orbital. The magnitude of the effect can be estimated directly from the S K-edge XAS spectra. These results are discussed in relation to the observed photochemistry of RSO(2)Cl, which is significantly enhanced when R = aryl as compared to alkyl substituents.},
	keywords = {DFT, ELECTRONS, models, MOLECULAR, molecular structure, Organic Chemicals, Organic Chemicals: chemistry, PHOTOCHEMISTRY, Spectrum Analysis, Sulfinic Acids, Sulfinic Acids: chemistry, sulfur redox, XAS},
	issn = {1520-510X},
	doi = {10.1021/ic801665f},
	url = {http://pubs.acs.org/doi/abs/10.1021/ic50073a047 http://www.ncbi.nlm.nih.gov/pubmed/19132932},
	author = {Martin-Diaconescu, Vlad and Kennepohl, Pierre}
}
@article {2591,
	title = {An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {171},
	number = {1-3},
	year = {2009},
	note = {ISI Document Delivery No.: 452BQTimes Cited: 6Cited Reference Count: 82Segala, Maximiliano Chong, Delano P.},
	month = {Apr},
	pages = {18-23},
	type = {Article},
	abstract = {In this paper, ionization energies of gas-phase atoms and molecules are calculated by energy-difference method and by approximate transition-state models with density functional theory (DFT). To determine the best functionals for ionization energies, we first study the H to Ar atoms. An approximation is used in which the electron density is first obtained from Kohn-Sham computations with an exchange-correlation potential V-xc known as statistical average of orbital potentials (SAOP), after which the energy is computed from that density with 59 different exchange-correlation energy functionals E-xc. For the 18 atoms, the best E-xc functional providing an average absolute deviation (AAD) of only 0.110 eV is one known as the Krieger-Chen-lafrate-Savin functional modified by Krieger, Chen, Iafrate, and Kurth, if one uses the spin-polarized spherical atom description. On the other hand, if one imposes the condition of integer-electrons, the best functional is the Becke 1997 functional modified by Wilson, Bradley, and Tozer, with an AAD of 0.107 eV, while several other functionals perform almost as well. For molecules, we can achieve an accuracy of AAD = 0.21 eV for valence VIPs of nonperhalo molecules with Delta E(V-xc = SAOP;PBEO) using integer-electron description. For perhalo molecules our best approach is Delta E(V-xc from either E-xc or SAOP;mPW1PW) with full symmetry to obtain an AAD = 0.24 eV. (c) 2009 Elsevier B.V. All rights reserved.},
	keywords = {ADJUSTABLE-PARAMETERS, ASYMPTOTIC-BEHAVIOR, DFT, Energy-difference method, EXCITATION-ENERGIES, GENERALIZED GRADIENT APPROXIMATION, HE(II) PHOTOELECTRON-SPECTRA, Integer-electron, Ionization energy, models, ORBITAL MODEL POTENTIALS, ORGANIC-MOLECULES, PHOTO-ELECTRON SPECTRA, Slater-type orbitals, Spin-polarized spherical atom, STATISTICAL AVERAGE, TRANSITION-STATE},
	isbn = {0368-2048},
	url = {<Go to ISI>://000266515000002},
	author = {Segala, M. and Chong, D. P.}
}
@article {ISI:000270186500047,
	title = {Influence of oxygenation on the reactivity of ruthenium-thiolato bonds in arene anticancer complexes: insights from XAS and DFT.},
	journal = {J. Am. Chem. Soc.},
	volume = {131},
	number = {37},
	year = {2009},
	month = {sep},
	pages = {13355{\textendash}61},
	publisher = {American Chemical Society},
	abstract = {Thiolate ligand oxygenation is believed to activate cytotoxic half-sandwich [(eta(6)-arene)Ru(en)(SR)](+) complexes toward DNA binding. We have made detailed comparisons of the nature of the Ru-S bond in the parent thiolato complexes and mono- (sulfenato) and bis- (sulfinato) oxygenated species including the influence of substituents on the sulfur and arene. Sulfur K-edge XAS indicates that S(3p) donation into the Ru(4d) manifold depends strongly on the oxidation state of the sulfur atom, whereas Ru K-edge data suggest little change at the metal center. DFT results are in agreement with the experimental data and allow a more detailed analysis of the electronic contributions to the Ru-S bond. Overall, the total ligand charge donation to the metal center remains essentially unchanged upon ligand oxygenation, but the origin of the donation differs markedly. In sulfenato complexes, the terminal oxo group makes a large contribution to charge donation and even small electronic changes in the thiolato complexes are amplified upon ligand oxygenation, an observation which carries direct implications for the biological activity of this family of complexes. Details of Ru-S bonding in the mono-oxygenated complexes suggest that these should be most susceptible to ligand exchange, yet only if protonation of the terminal oxo group can occur. The potential consequences of these results for biological activation are discussed.},
	keywords = {Antineoplastic Agents, Antineoplastic Agents: chemical synthesis, Antineoplastic Agents: chemistry, Antineoplastic Agents: metabolism, AROMATIC, Aromatic: chemistry, DFT, DNA, DNA: metabolism, Drug Design, ELECTRONS, HYDROCARBONS, LIGANDS, metal-based drugs, models, MOLECULAR, Molecular Conformation, ORGANOMETALLIC COMPOUNDS, Organometallic Compounds: chemical synthesis, Organometallic Compounds: chemistry, Organometallic Compounds: metabolism, OXYGEN, Oxygen: chemistry, quantum theory, ruthenium, Ruthenium: chemistry, Spectrum Analysis, Sulfhydryl Compounds, Sulfhydryl Compounds: chemistry, X-Rays, XAS},
	issn = {1520-5126},
	doi = {10.1021/ja903405z},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/19719101 http://dx.doi.org/10.1021/ja903405z},
	author = {Sriskandakumar, Thamayanthy and Petzold, Holm and Bruijnincx, Pieter C A and Habtemariam, Abraha and Sadler, Peter J and Kennepohl, Pierre}
}
@article {2050,
	title = {Adsorption and Structure of Water on Kaolinite Surfaces: Possible Insight into lee Nucleation from Grand Canonical Monte Carlo Calculations},
	journal = {Journal of Physical Chemistry A},
	volume = {112},
	number = {43},
	year = {2008},
	note = {ISI Document Delivery No.: 364TGTimes Cited: 6Cited Reference Count: 29Croteau, T. Bertram, A. K. Patey, G. N.},
	month = {Oct},
	pages = {10708-10712},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a. lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice (Ih). A misfit strain of 14.0\% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.},
	keywords = {AEROSOL-PARTICLES, ice, IMPACT, LAYER, models, N2O5, SIMULATIONS, SYSTEMS, VAPOR},
	isbn = {1089-5639},
	url = {<Go to ISI>://000260357600002},
	author = {Croteau, T. and Bertram, A. K. and Patey, G. N.}
}
@article {2264,
	title = {The hand of the filamentous bacteriophage helix},
	journal = {European Biophysics Journal with Biophysics Letters},
	volume = {37},
	number = {6},
	year = {2008},
	note = {ISI Document Delivery No.: 314QDTimes Cited: 1Cited Reference Count: 30Straus, S. K. Scott, W. R. P. Marvin, D. A.},
	month = {Jul},
	pages = {1077-1082},
	type = {Article},
	abstract = {Filamentous bacteriophage (Inovirus) is a widely studied model system in molecular biophysics. The structure of the virion has been analysed by various methods, but the methods have seldom questioned the hand of the virion helix. The hand of the helix relating the protein subunits in the class II virus strain Pf1 was chosen by calculating an electron-density distribution from X-ray fibre diffraction data, using a maximum-entropy method, but to our knowledge this method has not been used for a similar purpose in any other system. Moreover, this same hand was extended only by analogy, with no direct analysis of the corresponding data, to the class I virus strain Ff (fd, f1, M13), which has a different helix symmetry. Here we use published solid-state NMR data to confirm the validity of the hand of Pf1 chosen by the maximum-entropy method, and to confirm the extension to Ff.},
	keywords = {ALPHA-HELIX, COAT PROTEIN, ELECTRON-DENSITY, FIBER DIFFRACTION DATA, fibre diffraction, MEMBRANE-PROTEIN, models, MOLECULAR-STRUCTURE DETERMINATION, NMR-SPECTROSCOPY, PF1, RESOLUTION, SOLID-STATE NMR, STATE, XPLOR-NIH},
	isbn = {0175-7571},
	url = {<Go to ISI>://000256823000038},
	author = {Straus, S. K. and Scott, W. R. P. and Marvin, D. A.}
}
@article {ISI:000254173600010,
	title = {N-heterocyclic carbene complexes of Rh: reaction with dioxygen without oxidation.},
	journal = {J. Am. Chem. Soc.},
	volume = {130},
	number = {12},
	year = {2008},
	month = {mar},
	pages = {3724{\textendash}5},
	abstract = {The reaction of oxygen with rhodium complexes containing N-heterocyclic carbenes was found to give dioxygen complexes with rare square planar geometries and unusually short O-O bond lengths. Analysis of the bonding in these complexes by Rh L-edge X-ray absorption spectroscopy (XAS), Raman spectroscopy, and DFT calculations provides evidence for a bonding model in which singlet oxygen is bound to a Rh(I) d8 metal complex, rather than the more common Rh(III) d6 peroxo species with octahedral geometry and O-O bond lengths in the 1.4-1.5 A range.},
	keywords = {chemical, DFT, dioxygen complexes, Heterocyclic Compounds, Heterocyclic Compounds: chemistry, METHANE, Methane: analogs \& derivatives, Methane: chemistry, models, MOLECULAR, molecular structure, ORGANOMETALLIC COMPOUNDS, Organometallic Compounds: chemical synthesis, Organometallic Compounds: chemistry, OXYGEN, Oxygen: chemistry, rhodium, Rhodium: chemistry, SPECTROMETRY, X-Ray Emission, X-Ray Emission: methods, XAS},
	issn = {1520-5126},
	doi = {10.1021/ja7108213},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/18321109},
	author = {Praetorius, Jeremy M and Allen, Daryl P and Wang, Ruiyao and Webb, Jonathan D and Grein, Friedrich and Kennepohl, Pierre and Crudden, Cathleen M}
}
@article {ISI:000227764700020,
	title = {Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase.},
	journal = {Inorg. Chem.},
	volume = {44},
	number = {6},
	year = {2005},
	month = {mar},
	pages = {1826{\textendash}36},
	abstract = {Detailed spectroscopic and computational studies of the low-spin iron complexes [Fe(III)(S2(Me2)N3 (Pr,Pr))(N3)] (1) and [Fe(III)(S2(Me2)N3 (Pr,Pr))]1+ (2) were performed to investigate the unique electronic features of these species and their relation to the low-spin ferric active sites of nitrile hydratases. Low-temperature UV/vis/NIR and MCD spectra of 1 and 2 reflect electronic structures that are dominated by antibonding interactions of the Fe 3d manifold and the equatorial thiolate S 3p orbitals. The six-coordinate complex 1 exhibits a low-energy S(pi) {\textendash}> Fe 3d(xy) (approximately 13,000 cm(-1)) charge-transfer transition that results predominantly from the low energy of the singly occupied Fe 3d(xy) orbital, due to pure pi interactions between this acceptor orbital and both thiolate donor ligands in the equatorial plane. The 3d(pi) {\textendash}> 3d(sigma) ligand-field transitions in this species occur at higher energies (>15,000 cm(-1)), reflecting its near-octahedral symmetry. The Fe 3d(xz,yz) {\textendash}> Fe 3d(xy) (d(pi) {\textendash}> d(pi)) transition occurs in the near-IR and probes the Fe(III)-S pi-donor bond; this transition reveals vibronic structure that reflects the strength of this bond (nu(e) approximately 340 cm(-1)). In contrast, the ligand-field transitions of the five-coordinate complex 2 are generally at low energy, and the S(pi) {\textendash}> Fe charge-transfer transitions occur at much higher energies relative to those in 1. This reflects changes in thiolate bonding in the equatorial plane involving the Fe 3d(xy) and Fe 3d(x2-y2) orbitals. The spectroscopic data lead to a simple bonding model that focuses on the sigma and pi interactions between the ferric ion and the equatorial thiolate ligands, which depend on the S-Fe-S bond angle in each of the complexes. These electronic descriptions provide insight into the unusual S = 1/2 ground spin state of these complexes: the orientation of the thiolate ligands in these complexes restricts their pi-donor interactions to the equatorial plane and enforces a low-spin state. These anisotropic orbital considerations provide some intriguing insights into the possible electronic interactions at the active site of nitrile hydratases and form the foundation for further studies into these low-spin ferric enzymes.},
	keywords = {BINDING SITES, Computational Biology, ELECTROCHEMISTRY, Ferric Compounds, Ferric Compounds: chemical synthesis, Ferric Compounds: chemistry, Hydro-Lyases, Hydro-Lyases: chemistry, iron, Iron: chemistry, models, MOLECULAR, Molecular Conformation, molecular structure, PhD, SPECTROPHOTOMETRY, Sulfhydryl Compounds, Sulfhydryl Compounds: chemistry},
	issn = {0020-1669},
	doi = {10.1021/ic0487068},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/15762709},
	author = {Kennepohl, Pierre and Neese, Frank and Schweitzer, Dirk and Jackson, Henry L and Kovacs, Julie A and Solomon, Edward I}
}
@article {Funk2004,
	title = {X-ray magnetic circular dichroism of Pseudomonas aeruginosa nickel(II) azurin.},
	journal = {J. Am. Chem. Soc.},
	volume = {126},
	number = {18},
	year = {2004},
	pages = {5859{\textendash}66},
	abstract = {We show that X-ray magnetic circular dichroism (XMCD) can be employed to probe the oxidation states and other electronic structural features of nickel active sites in proteins. As a calibration standard, we have measured XMCD and X-ray absorption (XAS) spectra for the nickel(II) derivative of Pseudomonas aeruginosa azurin (NiAz). Our analysis of these spectra confirms that the electronic ground state of NiAz is high-spin (S = 1); we also find that the L(3)-centroid energy is 853.1(1) eV, the branching ratio is 0.722(4), and the magnetic moment is 1.9(4) mu(B). Density functional theory (DFT) calculations on model NiAz structures establish that orbitals 3d(x2-y2) and 3d(z2) are the two valence holes in the high-spin Ni(II) ground state, and in accord with the experimentally determined orbital magnetic moment, the DFT results also demonstrate that both holes are highly delocalized, with 3d(x2-y2) having much greater ligand character.},
	keywords = {Azurin, Azurin: chemistry, circular dichroism, Circular Dichroism: methods, copper, Copper: chemistry, CRYSTALLOGRAPHY, LIGANDS, Magnetics, models, MOLECULAR, Molecular Conformation, NICKEL, Nickel: chemistry, PDF, Pseudomonas aeruginosa, Pseudomonas aeruginosa: chemistry, X-RAY, X-Rays},
	issn = {0002-7863},
	doi = {10.1021/ja036218d},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/15125678},
	author = {Funk, Tobias and Kennepohl, Pierre and Di Bilio, Angel J and Wehbi, William a and Young, Anthony T and Friedrich, Stephan and Arenholz, Elke and Gray, Harry B and Cramer, Stephen P}
}
@article {4704,
	title = {{Formation of Pd2X2(mu-S)(mu-dpm)(2) by reaction of PdX2(dpm) with H2S in the presence of alumina (X = halogen},
	journal = {Journal of Molecular Catalysis a-Chemical},
	volume = {139},
	number = {2-3},
	year = {1999},
	note = {ISI Document Delivery No.: 162RZTimes Cited: 5Cited Reference Count: 21},
	month = {Mar},
	pages = {159-169},
	type = {Article},
	abstract = {Alumina promotes the reaction of PdX2(dpm) (3) (X = Cl, Br, I) with H2S to form Pd2X2(mu-S)(dpm)(2) (2)(1) and HX, with chemisorption of the HX (quantified by titration) providing the driving force; although no intermediate species are detected, the reaction likely proceeds via mercapto species formed via {\textquoteright}alumina activated H2S{\textquoteright}. XPS studies show interactions of species 2 and 3 with alumina, these interactions being weak as demonstrated by recovery of the species on dissolution using an appropriate solvent. For the iodide system, adsorbed HI on alumina undergoes partial photodecomposition to give I-2 and H atoms. (C) 1999 Elsevier Science B.V. All rights reserved.},
	keywords = {ALUMINA, ASPECTS, bis(diphenylphosphino)methane, CONVERSION, CRYSTAL, DERIVATIVES, DINUCLEAR PALLADIUM(I) COMPLEXES, H2S, HYDROGEN-SULFIDE, Mechanistic, models, Pd2X2(mu-S)(mu-dpm)(2), PdX2(dpm), SURFACE},
	isbn = {1381-1169},
	url = {<Go to ISI>://000078361700006},
	author = {Wong, T. Y. H. and James, Brian R. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {3933,
	title = {Mechanistic aspects of the oxidation of phosphines and related substrates by trans-Ru-VI(TMP)(O)(2); TMP equals dianion of 5,10,15,20-tetramesitylporphyrin},
	journal = {Journal of Molecular Catalysis a-Chemical},
	volume = {117},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: WN736Times Cited: 11Cited Reference Count: 34Proceedings of the 6th International Symposium on the Activation of Dioxygen and Homogeneous Catalytic OxidationAPR 14-19, 1996NOORDWIJKERHOUT, NETHERLANDSRoyal Netherlands Chem Soc},
	month = {Mar},
	pages = {91-102},
	type = {Proceedings Paper},
	abstract = {The stoichiometric oxidations of some Pt (p-X-C6H4)(3) compounds (X=OMe, Me, H, F, Cl and CF3), AsPh(3) and SbPh(3) by trans-Ru-VI(TMP)(O)(2) (1) in benzene solution generate the corresponding oxides and Ru-II(TMP)(L) species (L=P(p-X-C6H4)(3), AsPh(3), SbPh(3)). Stopped-flow kinetic data are consistent with a mechanism involving formation (within a k(1) step) of Ru-IV(TMP)(O)(OL) which then reversibly dissociates the OL ligand to generate Ru-IV(TMP)(O); this disproportionates to Ru-VI(TMP)(O)(2) and Ru-II(TMP), which forms Ru-II(TMP)(L). Delta H-1 double dagger values for the phosphine systems vary from 18 to 21 kJ mol(-1), increasing with decreasing electron density at the phosphorus, while Delta S-1 double dagger values become more favorable (-94 to -78 J mol(-1) K-1) with increasing molecular mass of the substituent. Preliminary kinetic data on the O-2-oxidations of the substrates catalyzed by (1) under 1 atm of air are presented.},
	keywords = {5-COORDINATE, DINITROGEN COMPLEXES, MECHANISM, models, OXYGEN-TRANSFER, phosphine oxidation, PORPHYRIN COMPLEX, REACTIVITY, ruthenium, RUTHENIUM PORPHYRIN},
	isbn = {1381-1169},
	url = {<Go to ISI>://A1997WN73600009},
	author = {Cheng, S. Y. S. and James, Brian R.}
}
@article {3809,
	title = {Boundary condition effects in simulations of water confined between planar walls},
	journal = {Molecular Physics},
	volume = {88},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: UN985Times Cited: 86Cited Reference Count: 32},
	month = {Jun},
	pages = {385-398},
	type = {Article},
	abstract = {In computer simulations of water between hydrophobic walls the results exhibit a strong dependence upon the boundary conditions applied. With the minimum image (MI) convention the water molecules tend to be orientationally ordered throughout the simulation cell (Valleau, J. P., and Gardner, A. A., 1987, J. chem. Phys., 86, 4162) whereas, if a spherical cut-off (SC) is applied, strong orientational order is found only in the immediate vicinity of the surface (Lee, C. Y., McCammon, J. A., and Rossky, P. J., 1984, J. chem. Phys., 80, 4448). These conflicting observations have remained unresolved, and clearly raise troubling questions concerning the validity of simulation results for water between surfaces of all types. In the present paper we explore this problem by carrying out a detailed analysis of the results obtained with various types of boundary condition. These include Ewald calculations carried out with a central simulation cell adapted to describe the slab geometry of interest. It is shown that the order observed in MI calculations is an artefact of that particular truncation. The reason for this is isolated and discussed. Similar problems are found if a cylindrical cut-off is employed. The Ewald and SC methods gave qualitatively similar results for systems similar to those considered in previous simulations. However, for some geometries problems can also arise with the SC method. We conclude that in general the slab-adapted Ewald method is the safest choice.},
	keywords = {ADSORPTION, CHARGED ELECTRODES, COMPUTER-SIMULATION, IONS, LIQUID WATER, METAL WALLS, models, MOLECULAR-DYNAMICS SIMULATION, MONTE-CARLO SIMULATIONS, SURFACE},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1996UN98500006},
	author = {Shelley, J. C. and Patey, G. N.}
}
@article {3232,
	title = {ORIENTATIONAL ORDERING IN SPATIALLY DISORDERED DIPOLAR SYSTEMS},
	journal = {Physical Review Letters},
	volume = {75},
	number = {12},
	year = {1995},
	note = {ISI Document Delivery No.: RU811Times Cited: 40Cited Reference Count: 27},
	month = {Sep},
	pages = {2360-2363},
	type = {Article},
	abstract = {This Letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors that have one, two, or three components are studied by computer simulation. Randomly frozen and dynamically disordered media are considered. It is shown that ferroelectric order is possible in spatially random systems, but that its existence is very sensitive to the dipole vector dimensionality and the motion of the medium. A physical analysis of our results provides significant insight into the nature of ferroelectric transitions.},
	keywords = {COMPUTER-SIMULATION, ELECTROSTATIC SYSTEMS, FLIGHTS, LONG-RANGE INTERACTIONS, models, PERIODIC BOUNDARY-CONDITIONS, RANDOM ANISOTROPY, RANDOM LEVY, SPIN-GLASSES},
	isbn = {0031-9007},
	url = {<Go to ISI>://A1995RU81100027},
	author = {Ayton, G. and Gingras, M. J. P. and Patey, G. N.}
}
