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176 Molecule-based magnets - an overviewMolecule-based* magnets are a broad, emerging class of magnetic materials that expand the materials properties typically associated with magnets to include low density, transparency, electrical insulation, and low-temperature fabrication, as well as combine magnetic ordering with other proper...Spin; Magnetization; Magnetic ordering2000
177 The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentialsMany methodologies have been proposed to build reliable and computationally fast coarse-grained potentials. Typically, these force fields rely on the assumption that the relevant properties of the system under examination can be reproduced using a pairwise decomposition of the effective coarse-grai...2010
178 Multiscale coarse-graining of the protein energy landscapeA variety of coarse-grained (CG) models exists for simulation of proteins. An outstanding problem is the construction of a CG model with physically accurate conformational energetics rivaling all-atom force fields. In the present work, atomistic simulations of peptide folding and aggregation equilib...2010-06-24
179 Nanostructural organization in acetonitrile/ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopyIn this paper, the nanostructural organization and subpicosecond intermolecular dynamics in mixtures of acetonitrile and the ionic liquid (IL) 1-pentyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ([C5mim][NTf2]) were studied as a function of concentration using molecular dynamics (MD) s...2012-01-01
180 New polymorph of 4,4'-(Butadiyne-1,4-diyl)-bis-(2,2,6,6-tetramethyl-4-hydroxypiperidin-1-oxyl)A new polymorph of the title diradical has been characterized by X-ray diffraction, vibrational spectroscopy, and magnetic susceptibility; its radiation induced polymerization has not been achieved, but thermal treatment turns the crystals black and explosive decomposition occurs at-140 °C.Ferromagnetic; Polymerization; Magnetic1988
181 Ni? revisited: reassignment of the ground electronic stateResonant two-photon ionization spectroscopy was used to study jet-cooled Ni2 produced by pulsed laser ablation of a nickel target in the throat of a supersonic nozzle using argon as the carrier gas. Spectral regions previously investigated using helium as the carrier gas were reinvestigated, and the...1994
182 Nickel cysteine complexes as anodic electrocatalysts for fuel cellsCompared to platinum, nickel is an inexpensive catalyst that can oxidize methanol in alkaline media. There is a desire to increase nickel loading during electrodeposition for improved performance. In this paper, a nickel cysteine complex (NiCys) is used as the precursor for electrodeposition on glas...2014-01-01
183 Nickel-DNA complexes: bioelectrocatalysis or not?Alkaline fuel cells (AFC) are low temperature, quick-to-start devices that can achieve 50% operating efficiency. Low cost alternatives to platinum group electrocatalysts, which allow for direct reformation are desired. Nickel electrocatalysts are highly active in alkaline for the oxidation of fuels....2013-01-01
184 Noise in highly correlated commensurate charge transfer saltsWe present the results of a study of the frequency (f) dependent noise power for commensurate charge transer salts with strong coulomb repulsion. f-1 noise is observed with increasing currents. Excess f-1 noise is measured for samples which were chemically doped to form solitons. Frequency indepe...Noise power; Charge-transfer salts1983
185 Noise-power studies of the nearly commensurate quasi-one-dimensional conductor (N-methylphenazinium)x(phenazine)1-x(7,7,8,8-tetracyano-p-quinodimethane) [(NMP)x(Phen)1-x(TCNQ)We report the noise power of (NMP)x(Phen)1-x(TCNQ) as a function of temperature (100 <_ T <_ 300 K), frequency (1<_f<_10(4) Hz), electric field (0 <_E<_300 V/cm), and conduction-electron density (0.49<_x<_0.59). The results for the commensurate, doped commensurate, and incommensurate regimes are sim...Fluctuations; Solitons1985
186 Noncollinear antiferromagnetic structure of the molecule-based magnet Mn[N(CN)2]2The crystallographic and magnetic properties of the Mn[N(CN)2]2 compound have been investigated by dc magnetization, ac susceptibility, specific heat, and zero-field neutron diffraction on polycrystalline samples. The magnetic structure consists of two sublattices which are antiferromagnetically cou...Spin; Crystal; Magnetic2000
187 Novel co-operative magnetic properties of decamethylmanganocenium 2,3-dichloro-5,6-dicyanobenzoquinoneide, 3[Mn(C5Me5)2]:+[DDQ].-The electron-transfer salt 3[Mn(C5Me5)2]: + [DDQ].-, isomorphous to orthorhombic [Fe(C5Me5)2].+[DDQ].-, has been prepared. It exhibits a complex field-dependent magnetic phase diagram at low temperatures with evidence for ferromagnetic coupling as well as a low moment state below 4 K for zero-field ...Ferromagnetic; Electron-transfer salt; Powder diffraction1991
188 Novel coordination of dicyanamide, [N(CN)2]-: preferential binding of the amide nitrogenCoII[N(CN)2]2(H2BiIm)2, 1, and {CoII[N(CN)2](H- 2BiIm)2}Cl, 2 (H2BiIm = 2,2'-biimidazole) have been structurally, spectroscopically, and magnetically characterized with both containing dicyanamides bound in unprecedented manners; namely, solely via the amide nitrogen for 1, and via an imide N form...Magnetic; Dicyanamide; Electron2002
189 On the existence of long C-C bonds between pairs of anions which repel: when and why? A test case on the [TCNE]22- dimers found in ionic crystals*Many of the Cm[TCNE]n (C = cation) salts have intradimer C-C interactions in the range of 2.9 to 3.5 A(°) and show the electronic fingerprints associated with C-C bond formation (IR and UV spectra, magnetic properties, structural changes), despite the fact that two [TCNE].- anions should repel each...Electron; Spectroscopic; Salts2002
190 One-dimensional coordination polymers based on first-row transition metals: a solid-state study of weak backbone interactionsWe present further data on the solid-state structures of one-dimensional coordination polymers based upon dipositive transition metal hexafluoroacetylacetonate (hfacac) complexes. A variety of linking subunits are employed in order to investigate and probe the relatively weak interactions that make...Hexafluoroacetylacetonate complexes; Coordination polymers2001
191 Optical and electron-energy-loss studies of the monomeric and dimeric phases of decamethylferrocenium tetracyanoquinodimethanide, (DMeFc)(TCNQ)The optical properties of the two crystallographic phases of 1:l decaniethylferrocenium tetracyanoauinodimethanide, (DMeFc)(TCNQ), have been measured from 0.1 to 10 eV. One phase consists of isolated paramagnetic TCNQ anion monomers while the other contains isolated diamagnetic dimers. The spectru...Ions; Spectrum1980
192 Optical control of magnetic order in molecule-based magnet Mn(TCNE)x.y(CH2Cl2)Studies of photoinduced magnetization and photoinduced absorption in molecule-based magnet Mn(TCNE)x•y(CH2Cl2) (x=2, y-0.8, TCNE=tetracyanoethylene) are reported. Optical excitation in the blue region of spectrum leads to increased magnetization, accompanied by changes in the electronic spectrum...Spectrum; Absorption; Illumination2002
193 Optical control of magnetization in a room-temperature magnet: V-Cr Prussian blue analogWe report reversible photoinduced magnetic phenomena for a V-Cr Prussian blue analog (Tc~350 K). This molecule-based magnet exhibits a decrease in magnetization upon illumination with UV light (λ~350 nm) and reaches a metastable state that has a long lifetime at low temperatures (>106 s at 10 K). ...2010-09
194 Optical properties of cesium tetracyanoquinodimethanide, Cs2(TCNQ)3Room-temperature polarized reflectance measurements have been made on cesium tetracyanoquinodimethanide, Cs2(TCNQI3, over the frequency range between the far infrared and the near ultraviolet. The optical properties of the compound were obtained by Kramers-Kronig analysis. These properties are dom...Electrons; Lattice; Molecules1981
195 Optical properties of quinolinium tetracyanoquinodimethanide, [Qn(TCNQ)2] and (N-methylphenazinium)x(phenazine)1-x (tetracyanoquinodimethane) [(NMP)x(Phen)1-x(TCNQ)]We present here optical-absorption data of quinolinium ditetracyanoquinodimethanide [Qn(TCNQ)2] and (N-methylphenazinium)x(phenazine)1-x(tetracyanoquinodimethanide) [(NMP)x(Phen)1-x(TCNQ)] for 0.5 <_x<_ 0.6. These materials span the range of electronic structure from commensurate, to commensurate ...Commensurate; Lattice; Electron1989
196 Optical properties of the 1:2 compound of dimethylferrocenium with tetracyanoquinodimethanide: [(Me2Fc)(TCNQ)2]We present the results of a study of the room-temperature polarized reflectance of (1:2) 1,1'-dimethylferrocenium ditetracyanoquinodimethanide [(Me2Fc)(TCNQ)2] over the range between the far infrared and the near ultraviolet. Kramers-Kronig analysis of the reflectance is used to determine the optica...Reflectance; Electrons ; Molecules1987
197 Optical properties of the cation-deficient platinum chain salt K1.75Pt(CN)4¢1.5H2OThe room-temperature polarized reflectance of a potassium-deficient platinum chain salt K1.75Pt(CN)4.1.5Hz[K0 (def)CP] has been measured in the infrared and visible. The reflectance is strongly anisotropic, with a plasma edge in the red and high reflectance in the infrared for light polarized para...Reflectance; Crystals; Lattice1982
198 Optical spectroscopy of jet-cooled FeC between 12 000 and 18 100 cm-?Iron monocarbide has been investigated between 12 000 and 18 100 cm21 in a supersonic expansion by resonant two-photon ionization spectroscopy. Six new electronic states have been identified for which origins relative to the ground state have been determined. Three of these possess ?"=3, one possess...1997
199 Optical spectroscopy of jet-cooled NiSiThe electronic states of gaseous diatomic NiSi have been investigated using the combined techniques of resonant two-photon ionization spectroscopy, dispersed fluorescence spectroscopy, and density functional computations. A single electronic band system, designated as the [8.0]1?X 1?+ system, has be...2003
200 Optical spectroscopy of RuC: 18 000-24 000 cm ?1The optical spectrum of diatomic RuC has been recorded from 17 800 to 24 200 cm-1. Three previously unidentified excited electronic states were analyzed and identified as having ?'=0, ?'=2, and V853. The ?'=3 state was determined to be a 3?3 state that is suggested to arise from a mixture of the 10?...2004
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