@article {2689,
	title = {Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems},
	journal = {J. Chem. Phys.},
	volume = {130},
	number = {14},
	year = {2009},
	note = {ISI Document Delivery No.: 439HCTimes Cited: 0Cited Reference Count: 24Zhang, Yu Adam Wang, Yan Alexander},
	month = {Apr},
	pages = {144116},
	type = {Article},
	abstract = {<p>The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.</p>},
	keywords = {AB-INITIO, CRC, density, density functional theory, ELECTRON-GAS, EXTREMAL PROPERTIES, HF calculations, iterative methods, PERTURBATION THEORY, SCF calculations, SOLIDS, total energy},
	isbn = {0021-9606},
	url = {<Go to ISI>://000265617200018},
	author = {Zhang, Y. A. and Y. A. Wang*}
}
@article {685,
	title = {An analytical formulation of CPMAS},
	journal = {Solid State Nuclear Magnetic Resonance},
	volume = {23},
	number = {1-2},
	year = {2003},
	note = {ISI Document Delivery No.: 662PWTimes Cited: 4Cited Reference Count: 21},
	month = {Feb-Mar},
	pages = {28-49},
	type = {Article},
	abstract = {An exact expression for the cross polarization between two spin1/2 particles is derived from the quantum Liouville equation. This is given in the form of two integrodifferential equations. These can be solved exactly in the static case (no sample spinning) and a powder average easily performed numerically. With magic-angle spinning, the neglect of certain interference terms simplifies the numerical calculation. A further assumption decoupling the calculation of the sidebands gives a very simple formula that is capable of giving a qualitative interpretation of all experimental observations. Examples are given illustrating typical buildup curves and CPMAS matching profiles. (C) 2002 Elsevier Science (USA). All rights reserved.},
	keywords = {CPMAS, cross polarization, CROSS-POLARIZATION EXPERIMENTS, DYNAMICS, equation, generalized master equation, magic-angle spinning, MAGNETIC-RESONANCE, NMR, quantum Liouville, SOLIDS, TRANSIENT OSCILLATIONS},
	isbn = {0926-2040},
	url = {<Go to ISI>://000181957200003},
	author = {Marica, F. and Snider, R. F.}
}
@article {4397,
	title = {Low temperature syntheses of highly-ordered framework materials: The aluminium phosphate ammonium taranakite},
	journal = {Zeitschrift Fur Anorganische Und Allgemeine Chemie},
	volume = {624},
	number = {10},
	year = {1998},
	note = {ISI Document Delivery No.: 125PHTimes Cited: 1Cited Reference Count: 34},
	month = {Oct},
	pages = {1712-1717},
	type = {Article},
	abstract = {The formation of a highly crystalline ammonium analogue of the aluminium phosphate mineral taranakite at ambient temperature and above is described. The high crystallinity and ordering of the products obtained when ammonium is used as a templating agent suggests that it is intimately involved in the structure. At long crystallization times and at higher temperatures, transformation to the framework structure of AlPO4-15 occurs. Results from powder x-ray diffraction, solid state NMR, electron microscopy, thermal and element analyses are presented and discussed. They demonstrate the high degree of crystallinity and ordering of the taranakite samples synthesized by this method. These results - in particular the very mild synthesis conditions - suggest the possibility that there may be sequestering of ammonium phosphate fertilizers in form of NH4-taranakite from their interaction with clay materials in soils.},
	keywords = {CHANNELS, MOLECULAR-SIEVES, SOLIDS},
	isbn = {0044-2313},
	url = {<Go to ISI>://000076245700026},
	author = {Schwieger, W. and Altenschildesche, H. M. Z. and Kokotailo, G. T. and Fyfe, C. A.}
}
@article {3979,
	title = {F-19/Si-29 distance determinations in fluoride-containing octadecasil from solid-state NMR measurements},
	journal = {Journal of the American Chemical Society},
	volume = {119},
	number = {50},
	year = {1997},
	note = {ISI Document Delivery No.: YN229Times Cited: 48Cited Reference Count: 76},
	month = {Dec},
	pages = {12210-12222},
	type = {Article},
	abstract = {In the present work we report results from CP, REDOR, and TEDOR NMR experiments carried out to locate the fluoride anions within the three-dimensional framework of the silicate octadecasil. Accurate Si-F distances were obtained-through measurements of the F-19/Si-29 dipolar couplings from these experiments. Weighted, nonlinear least-squares fittings of the REDOR and TEDOR data for the silicons in the D4R units gave an average value of D = 1150 +/- 50 Hz from which the Si-F interatomic distance was calculated to be 2.69 +/- 0.04 Angstrom. This distance is in excellent agreement with the value of 2.63 Angstrom reported from the X-ray determined single crystal structure-and confirms that the F- anions are located inside the D4R units. Calculations and fittings of the REDOR and TEDOR data for the silicons not in the D4R gave = 120 +/- 20 Hz when the specific geometrical (tetrahedral) arrangement of the multiple equivalent fluoride anions surrounding the Si nuclei in these T-2 sites was taken into account. This yields a Si-F distance of 5.7 +/- 0.4 Angstrom, compared to the value 5.69 Angstrom obtained from the diffraction measurements. Factors influencing the selection of the optimum experiments to perform in different situations and the dependence of the results on experimental variables are discussed. These studies clearly establish the viability and reliability of F-19/Si-29 REDOR and TEDOR NMR experiments to obtain distance information which can be used to determine the precise location of fluorine-containing species within such framework structures or in suitable cases to assist in the determination of the framework structure itself where it is unknown.},
	keywords = {3-DIMENSIONAL LATTICE CONNECTIVITIES, CROSS-POLARIZATION, CRYSTAL-STRUCTURE, DOUBLE-RESONANCE NMR, INTERATOMIC DISTANCE, MICROPOROUS, MOLECULAR-SIEVE, P-DICHLOROBENZENE, ROTATIONAL-ECHO, SINGLE-CRYSTAL, SOLIDS},
	isbn = {0002-7863},
	url = {<Go to ISI>://000071146000024},
	author = {Fyfe, C. A. and Lewis, A. R. and Chezeau, J. M. and Grondey, H.}
}
@article {3277,
	title = {GUEST DYNAMICS IN CARCEPLEXES - A H-2 NMR-STUDY},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {91},
	number = {22},
	year = {1995},
	note = {ISI Document Delivery No.: TF186Times Cited: 8Cited Reference Count: 24},
	month = {Nov},
	pages = {4127-4131},
	type = {Article},
	abstract = {Solid-state H-2 NMR powder spectra and T-1 longitudinal relaxation data have been collected for carceplexes containing benzene and acetonitrile guest molecules. Analysis of the data suggests that benzene rotates rapidly about its C-6 axis with an activation energy of 25.8 +/- 0.4 kJ mol(-1). In addition, it reorients about the C-4 axis of the carceplex cavity with a rate (ca. 10(6)-10(7) s(-1)) that is in the intermediate regime on the H-2 NMR spectral timescale in the temperature range T = 310-400 K. Lineshape simulations suggest that this reorientation has less than four-fold symmetry owing to unequal site populations, probably a reflection of the deviation from C-4 symmetry of the carceplex geometry. Acetonitrile reorients rapidly (much greater than 10(5) s(-1)) about a four-fold symmetric axis for T greater than or equal to 181 K.},
	keywords = {benzene, COMPLEXATION, MOTIONS, RESONANCE LINE-SHAPES, SOLIDS, SPECTROSCOPY},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1995TF18600015},
	author = {Chopra, N. and Chapman, R. G. and Chuang, Y. F. and Sherman, J. C. and Burnell, E. E. and Polson, J. M.}
}
@article {2964,
	title = {ATOMIC MASS-SPECTROMETRY},
	journal = {Applied Spectroscopy},
	volume = {48},
	number = {11},
	year = {1994},
	note = {ISI Document Delivery No.: PW171Times Cited: 7Cited Reference Count: 65},
	month = {Nov},
	pages = {A12-A18},
	type = {Review},
	keywords = {DISCHARGE SOURCE, ELECTROTHERMAL VAPORIZATION, ELEMENTAL ANALYSIS, GEOLOGICAL-MATERIALS, ICP-MS, inductively coupled plasma, LASER, METAL, MICROPROBE, SAMPLE INTRODUCTION, SOLIDS},
	isbn = {0003-7028},
	url = {<Go to ISI>://A1994PW17100002},
	author = {Blades, M. W.}
}
@article {3042,
	title = {INCREASED EFFICIENCY OF COHERENCE TRANSFER IN CROSS-POLARIZATION NMR FROM QUADRUPOLAR NUCLEI - DYNAMIC-ANGLE CROSS-POLARIZATION},
	journal = {Journal of Physical Chemistry},
	volume = {98},
	number = {8},
	year = {1994},
	note = {ISI Document Delivery No.: MY355Times Cited: 9Cited Reference Count: 26},
	month = {Feb},
	pages = {2139-2142},
	type = {Article},
	abstract = {In this work we describe the increased efficiency obtained in solid-state coherence-transfer NMR experiments involving quadrupolar nuclei by carrying out cross-polarization while the sample is spinning along an axis parallel to the magnetic field. After the cross-polarization step, the spinning axis is rapidly switched to the {\textquoteright}{\textquoteright}magic angle{\textquoteright}{\textquoteright} for detection of a high-resolution free induction decay from the target nuclei. The increased efficiency of the cross-polarization process, coupled with the superior resolution available from magic-angle sample spinning, is useful for obtaining high-resolution NMR spectra of slowly-relaxing spin species in condensed phases. A specific example illustrating this method is drawn from the cross-polarization of magnetization from aluminum-27 spins to phosphorus-31 spins in the large-pore aluminophosphate VPI-5.},
	keywords = {DOUBLE-RESONANCE NMR, MOLECULAR-SIEVE VPI-5, PROTON-ENHANCED NMR, SOLIDS},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1994MY35500028},
	author = {Fyfe, C. A. and Wongmoon, K. C. and Grondey, H. and Mueller, K. T.}
}
@article {7239,
	title = {DIPOLAR DEPHASING BETWEEN QUADRUPOLAR AND SPIN-1/2 NUCLEI - REDOR AND TEDOR NMR EXPERIMENTS ON VPI-5},
	journal = {Chemical Physics Letters},
	volume = {199},
	number = {1-2},
	year = {1992},
	note = {ISI Document Delivery No.: JV107Times Cited: 64Cited Reference Count: 21},
	month = {Oct},
	pages = {198-204},
	type = {Article},
	abstract = {In this work we examine the use of dipolar-dephasing magic-angle spinning NMR to study mixed pairs of quadrupolar and spin-1/2 nuclei in solids. Dipolar connectivities are examined in both directions between the Al-27(I=5/2) and P-31(I=1/2) spins in the very large pore aluminophosphate VPI-5, which is considered representative of a range of inorganic framework materials. Rotational-echo double-resonance (REDOR) and transferred-echo double-resonance (TEDOR) experiments are demonstrated, as well as a two-dimensional extension of the TEDOR experiment. These experiments restore the heteronuclear dipolar coupling under MAS conditions via a train of radiofrequency pulses, thereby providing information about connectivities and distances between coupled nuclei in these inorganic solids.},
	keywords = {ANGLE, COUPLINGS, DOUBLE-RESONANCE NMR, MAGIC, MAGNETIC-RESONANCE, SOLIDS, SPECTROSCOPY, TWO-DIMENSIONAL NMR},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1992JV10700030},
	author = {Fyfe, C. A. and Mueller, K. T. and Grondey, H. and Wongmoon, K. C.}
}
