@article {2695,
	title = {Modulating the Mechanical Stability of Extracellular Matrix Protein Tenascin-C in a Controlled and Reversible Fashion},
	journal = {Journal of Molecular Biology},
	volume = {390},
	number = {4},
	year = {2009},
	note = {ISI Document Delivery No.: 477KYTimes Cited: 2Cited Reference Count: 45Zhuang, Shulin Peng, Qing Cao, Yi Li, Hongbin},
	month = {Jul},
	pages = {820-829},
	type = {Article},
	abstract = {Stretching force can induce conformational changes of proteins and is believed to be an important biological signal in the mechanotransduction network. Tenascin-C is a large extracellular matrix protein and is subject to stretching force under its physiological condition. Regulating the mechanical properties of the fibronectin type III domains of tenascin-C will alter its response to mechanical stretching force and thus may provide the possibility of regulating the biological activities of tenascin-C in living cells. However, tuning the mechanical stability of proteins in a rational and systematic fashion remains challenging. Using the third fibronectin type III domain (TNfn3) of tenascin-C as a model system, here we report a successful engineering of a mechanically stronger extracellular matrix protein via engineered metal chelation. Combining steered molecular dynamics simulations, protein engineering and single-molecule atomic force microscopy, we have rationally engineered a bihistidine-based metal chelation site into TNfn3. We used its metal chelation capability to selectively increase the unfolding energy barrier for the rate-limiting step during the mechanical unfolding of TNfn3. The resultant TNfn3 mutant exhibits enhanced mechanical stability. Using a stronger metal chelator, one can convert TNfn3 back to a state of lower mechanical stability. This is the first step toward engineering extracellular matrix proteins with defined mechanical properties, which can be modulated reversibly by external stimuli, and will provide the possibility of using external stimuli to regulate the biological functions of extracellular matrix proteins. (C) 2009 Elsevier Ltd. All rights reserved.},
	keywords = {DYNAMICS, ELASTICITY, ENGINEERING PROTEINS, FNIII DOMAIN, FRAGMENTS, MECHANICAL STABILITY, mechanical unfolding, microscopy, MOLECULE FORCE SPECTROSCOPY, MUSCLE, rational design, recombination, SINGLE PROTEIN, single-molecule force spectroscopy, tenascin},
	isbn = {0022-2836},
	url = {<Go to ISI>://000268519200019},
	author = {Zhuang, S. L. and Peng, Q. and Cao, Y. and Li, H. B.}
}
@article {2479,
	title = {Narrowband spectroscopy by an all-optical correlation of broadband laser pulses},
	journal = {Physical Review A},
	volume = {79},
	number = {3},
	year = {2009},
	note = {ISI Document Delivery No.: 427HKTimes Cited: 0Cited Reference Count: 29Konorov, Stanislav O. Xu, Xiaoji G. Hepburn, John W. Milner, Valery},
	month = {Mar},
	pages = {4},
	type = {Article},
	abstract = {High-peak-power ultrafast lasers are widely used in nonlinear spectroscopy, but often limit its spectral resolution because of the broad frequency bandwidth of ultrashort laser pulses. Improving the resolution by achieving spectrally narrow excitation of, or emission from, the resonant medium by means of multiphoton interferences has been the focus of many recent developments in ultrafast spectroscopy. We demonstrate an alternative approach in which high resolution is exercised by detecting narrow spectral correlations between broadband excitation and emission optical fields. All-optical correlation analysis, easily incorporated into a traditional spectroscopic setup, enables direct, robust, and simultaneous detection of multiple narrow resonances in a single measurement.},
	keywords = {2-PHOTON, 2ND-HARMONIC GENERATION, CARS, COHERENT, DYNAMICS, FEMTOSECOND PULSES, high-speed optical techniques, laser beams, measurement by laser beam, microscopy, MULTIPHOTON INTRAPULSE INTERFERENCE, multiphoton processes, optical correlation, STOKES-RAMAN SCATTERING},
	isbn = {1050-2947},
	url = {<Go to ISI>://000264770200011},
	author = {Konorov, S. O. and Xu, X. J. G. and Hepburn, J. W. and Milner, V.}
}
@article {2553,
	title = {Pseudospectral method of solution of the Fitzhugh-Nagumo equation},
	journal = {Mathematics and Computers in Simulation},
	volume = {79},
	number = {7},
	year = {2009},
	note = {ISI Document Delivery No.: 429KBTimes Cited: 3Cited Reference Count: 41Olmos, Daniel Shizgal, Bernie D.},
	month = {Mar},
	pages = {2258-2278},
	type = {Article},
	abstract = {We present a study of the convergence of different numerical schemes in the solution of the Fitzhugh-Nagumo equations in the form of two coupled reaction diffusion equations for activator and inhibitor variables. The diffusion coefficient for the inhibitor is taken to be zero. The Fitzhugh-Nagumo equations, have spatial and temporal dynamics in two different scales and the solutions exhibit shock-like waves. The numerical schemes employed are a Chebyshev multidomain method, a finite difference method and the method developed by Barkley [D. Barkley, A model for fast computer simulation of excitable media, Physica D, 49 (1991) 61-70]. We consider two different models for the local dynamics. We present results for plane wave propagation in one dimension and spiral waves for two dimensions. We use an operator splitting method with the Chebyshev multidomain approach in order to reduce the computational time. Zero flux boundary conditions are imposed on the solutions. (C) 2009 IMACS. Published by Elsevier B.V. All rights reserved.},
	keywords = {3-DIMENSIONAL EXCITABLE MEDIA, Chebyshev multidomain, Convergence, DYNAMICS, Fitzhugh-Nagumo equations, MECHANISM, MODEL, REACTION-DIFFUSION-SYSTEMS, SELECTION, Spiral waves, SPIRAL-WAVE, TRANSITION},
	isbn = {0378-4754},
	url = {<Go to ISI>://000264918200021},
	author = {Olmos, D. and Shizgal, B. D.}
}
@inbook {2381,
	title = {Pseudospectral Solution of the Boltzmann Equation: Quantum Cross Sections},
	booktitle = {Rarefied Gas Dynamics},
	series = {Aip Conference Proceedings},
	volume = {1084},
	year = {2009},
	note = {ISI Document Delivery No.: BJF97Times Cited: 0Cited Reference Count: 18Chang, Yongbin Shizgal, Bernie D.Proceedings Paper26th International Symposium on Rarefied Gas Dynmaics (RGD26)JUN 20-JUL 25, 2008Kyoto, JAPANJapan Soc Promot Sci, Japan Aerpspace Explorat Agcy, Soc Promot Space Sci, Iwantani Naoji Fdn, Inoue Fdn Sci, Casio Sci Promot Fdn, Kaijma Fdn, IHI Corp, IHI Aerospac Engn Co Ltd, Osaka Vaccuun Ltd, Nissin Inc2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
	pages = {421-426},
	publisher = {Amer Inst Physics},
	organization = {Amer Inst Physics},
	address = {Melville},
	abstract = {The relaxation of it nonequilibrium test particle population of mass m(1) in contact with a background gas of particles of mass m(2) at temperature T-b is studied with the spatially homogeneous Boltzmann equation. A pseudospectral method of solution is employed which is based on the discretization of the distribution function at a nonuniform grid that coincides with a quadrature. In order to implement this approach, the integral collision operator of the Boltzmann equation is expressed explicitly in terms of a kernel which is also discretized. This procedure fails if the classical differential collision cross section is used as it diverges for small scattering angles and the kernel is no longer well defined. In the present paper, we choose the interaction potential between the test particles and the background particles to be the Maxwell molecule interaction, that is, V (r) = V-o(d/r)(4) for which the eigenvalues and eigenfunctions are well known. We employ the quantum mechanical differential cross section for this potential, which is finite at zero scattering angle and we apply a pseudospectral approach based on speed polynomials. We compare the well known results for the eigenvalue spectrum of the Boltzmann collision operator for the classical differential cross section with the new results with the quantum differential cross section and the basis set defined by the speed polynomials. The relaxation to equilibrium of initial nonequilibrium distribution functions is studied with both methods.},
	keywords = {Boltzmann equation, DISTRIBUTIONS, DYNAMICS, GASES, Maxwell molecules, pseudospectral method, quantum cross section, relaxation, VELOCITY DISTRIBUTION},
	isbn = {0094-243X978-0-7354-0615-5},
	url = {<Go to ISI>://000265564800068},
	author = {Chang, Y. B. and Shizgal, B. D.},
	editor = {Abe, T.}
}
@article {2397,
	title = {Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions},
	journal = {Journal of Physical Chemistry A},
	volume = {113},
	number = {27},
	year = {2009},
	note = {ISI Document Delivery No.: 466WNTimes Cited: 5Cited Reference Count: 61Croteau, T. Bertram, A. K. Patey, G. N.},
	month = {Jul},
	pages = {7826-7833},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are employed to investigate water adsorption on kaolinite at 298 and 235 K. Both basal planes (the Al and Si surfaces) as well as two edge-like surfaces are considered. The general force field CLAYFF is used together with the SPCIE and TIP5P-E models for water. Problems that occur in single slab simulations due to arbitrary truncation of the point charge lattice are identified, and a working remedy is discussed. The edges and the Al surface adsorb water at subsaturation in the atmospherically relevant pressure range. The Si surface remains dry up to saturation. Both edges have a very strong affinity for water and adsorb continuously up to monolayer coverage. The Al surface has a weaker affinity for water but forms a subsaturation monolayer. On the Al surface, the monolayer is formed in an essentially sharp transition, and strong hysteresis is observed upon desorption. This indicates collective behavior among the water molecules which is not present for the edges. Binding energies of singly adsorbed water molecules at 10 K were determined to understand the differences in water uptake by the four kaolinite surfaces. Binding energies (SPC/E) of -21.6, -46.4, -73.5, and -94.1 kJ/mol, were determined for the Si surface, Al surface, unprotonated edge, and protonated edge, respectively. The water monolayer on the Al surface, particularly at 235 K, exhibits hexagonal patterns. However, the associated lattice parameters are not compatible with ice 1h. Water density and hydrogen bonding in the monolayers at both 298 and 235 K were also determined to better understand the structure of the adsorbed water.},
	keywords = {ADSORBED, CLAY-MINERALS, COMPUTER-SIMULATION, DYNAMICS, HYDROGEN-BOND, ICE FORMATION, INITIO MOLECULAR-DYNAMICS, LIQUID WATER, MINERAL DUST, MONTE-CARLO SIMULATIONS, NITRIC-ACID, WATER},
	isbn = {1089-5639},
	url = {<Go to ISI>://000267694800018},
	author = {Croteau, T. and Bertram, A. K. and Patey, G. N.}
}
@article {2354,
	title = {Toward the first study of chemical reaction dynamics of Mu with vibrational-state-selected reactants in the gas phase: The Mu + H-2*(v=1) reaction by stimulated Raman pumping},
	journal = {Physica B-Condensed Matter},
	volume = {404},
	number = {5-7},
	year = {2009},
	note = {ISI Document Delivery No.: 437ESTimes Cited: 1Cited Reference Count: 9Bakule, Pavel Sukhorukov, Oleksandr Matsuda, Yasuyuki Pratt, Francis Gumplinger, Peter Momose, Takamasa Torikai, Eiko Fleming, Donald11th International Conference on Muon Spin Rotation, Relaxation and ResonanceJUL 21-25, 2008Tsukuba, JAPANJapan World Exposit, Commemorat Organizat},
	month = {Apr},
	pages = {1013-1016},
	type = {Proceedings Paper},
	abstract = {Stimulated Raman pumping (SRP) is used to produce H-2 in its first vibrational state, in order to measure, for the first time, the Mu + H-2*(v = 1) -> MuH + H reaction rate at room temperature, as a prototypical example of new directions in gas-phase muonium chemistry, utilizing the pulsed muon beam and a new dedicated laser system at the RIKEN/RAL Laboratory. Reported here is a preliminary result but the final results are expected to provide definitive new tests of reaction rate theory on the highly accurate H-3 potential energy surface. The major difficulty in this experiment, compared to the standard SRP process, is to ensure a homogeneous excitation over a volume of several cm(3) and of sufficient intensity to ensure a measurable Mu relaxation rate. The techniques used to accomplish this are described. The experiment utilizes the 2nd harmonic output of a Nd:YAG laser (532 nm) with pulse energies up to 500 mJ at a repetition rate of 25 Hz. Different optical setups have been constructed and tested in order to optimize the number of laser-pumped H-2 molecules and their overlap with the stopping profile of the muon beam in the reaction cell (total volume similar to 100 x 40 x 4 mm(3)). The first result of this experiment gives a measured relaxation rate due to laser excitation of lambda* = 0.085 +/- 0.051 mu s(-1), consistent with theory but limited by both low statistics and particularly a high background relaxation rate. (c) 2009 Elsevier B.V. All rights reserved.},
	keywords = {DYNAMICS, HYDROGEN, Laser setups, muonium, reaction, Stimulated Raman pumping},
	isbn = {0921-4526},
	url = {<Go to ISI>://000265469800122},
	author = {Bakule, P. and Sukhorukov, O. and Matsuda, Y. and Pratt, F. and Gumplinger, P. and Momose, T. and Torikai, E. and Fleming, Donald G.}
}
@article {2141,
	title = {The affinity of Ets-1 for DNA is modulated by phosphorylation through transient interactions of an unstructured region},
	journal = {Journal of Molecular Biology},
	volume = {382},
	number = {4},
	year = {2008},
	note = {ISI Document Delivery No.: 359YPTimes Cited: 3Cited Reference Count: 42Lee, Gregory M. Pufall, Miles A. Meeker, Charles A. Kang, Hyun-Seo Graves, Barbara J. McIntosh, Lawrence P.},
	month = {Oct},
	pages = {1014-1030},
	type = {Article},
	abstract = {Binding of the transcription factor Ets-1 to DNA is allosterically regulated by a serine-rich region (SRR) that modulates the dynamic character of the adjacent structured DNA-binding ETS domain and its flanking autoinhibitory elements. Multi-site phosphorylation of the flexible SRR in response to Ca2+ signaling mediates variable regulation of Ets-1 DNA-binding affinity. In this study, we further investigated the mechanism of this regulation. First, thermal and urea denaturation experiments demonstrated that phosphorylation of the predominantly unstructured SRR imparts enhanced thermodynamic stability on the well-folded ETS domain and its inhibitory module. We next identified a minimal fragment (residues 279-440) that exhibits both enhanced autoinhibition of Ets-1 DNA-binding and allosteric reinforcement by phosphorylation. To test for intramolecular interactions between the SRR and the rest of the fragment that were not detectable by H-1-H-1 NOE measurements, paramagnetic relaxation enhancements were performed using Cu2+ bound to the N-terminal ATCUN motif. Increased relaxation detected for specific amide and methyl groups revealed a preferential interaction surface for the flexible SRR extending from the inhibitory module to the DNA-binding interface. Phosphorylation enhanced the localization of the SRR to this surface. We therefore hypothesize that the positioning of the SRR at the DNA-binding interface and its role in shifting Ets-1 to an inhibited conformation are linked. In particular, transient interactions dampen the conformational flexibility of the ETS domain and inhibitory module required for high-affinity binding, as well as possibly occlude the DNA interaction site. Surprisingly, the phosphorylation-dependent effects were relatively insensitive to changes in ionic strength, suggesting that electrostatic forces are not the dominant mechanism for mediating these interactions. The results of this study highlight the role of flexibility and transient binding in the variable regulation of Ets-1 activity. (C) 2008 Elsevier Ltd. All rights reserved.},
	keywords = {allosteric regulation, ATCUN MOTIF, AUTOINHIBITION, BINDING, CHEMICAL-SHIFTS, DISORDERED PROTEIN, DOMAIN, DYNAMICS, GROUP HYDROGEN-EXCHANGE, NMR, paramagnetic relaxation, PARAMAGNETIC RELAXATION ENHANCEMENT, protein dynamics, SPECTROSCOPY, transcription},
	isbn = {0022-2836},
	url = {<Go to ISI>://000260024500017},
	author = {Lee, G. M. and Pufall, M. A. and Meeker, C. A. and Kang, H. S. and Graves, B. J. and McIntosh, L. P.}
}
@article {2302,
	title = {Experimental determination of the third derivative of G. I. Enthalpic interaction},
	journal = {Journal of Chemical Physics},
	volume = {129},
	number = {21},
	year = {2008},
	note = {ISI Document Delivery No.: 379XWTimes Cited: 2Cited Reference Count: 19Westh, Peter Inaba, Akira Koga, Yoshikata},
	month = {Dec},
	pages = {4},
	type = {Article},
	abstract = {The solute (i)-solute interaction in terms of enthalpy, H-i-i(E)=N(partial derivative H-2(E)/partial derivative n(i)(2))=(1-x(i))(partial derivative H-2(E)/partial derivative n(i)partial derivative x(i)), the third derivative of G, was experimentally determined using a Thermal Activity Monitor isothermal titration calorimeter for aqueous solutions of 2-butoxyethanol (BE) and 1-propanol (1P). This was done using both calorimetric reference and sample vessels actively. We simultaneously titrate small and exactly equal amounts of solute i (=BE or 1P) into both cells which contain the binary mixtures at an average mole fraction, x(i), which differs by a small amount Delta x(i). The appropriate amount of titrant delta n(i) was chosen so that the quotient (delta H-E/delta n(i)) can be approximated as (partial derivative H-E/partial derivative n(i)), and so that the scatter of the results is reasonable. delta H-E is the thermal response from an individual cell on titration, and we measure directly the difference in the thermal response between the two cells, Delta(delta H-E). The resulting quotient, Delta(delta H-E)/delta n(i)/Delta x(i), can be approximated as (partial derivative H-2(E)/partial derivative n(i)partial derivative x(i)) and hence provides a direct experimental avenue for the enthalpy interaction function. We varied the value of Delta x(i) to seek its appropriate size. Since H-E contains the first derivative of G with respect to T, the result is the third derivative quantity. Thus we present here a third derivative quantity directly determined experimentally for the first time.},
	keywords = {AQUEOUS-SOLUTIONS, calorimetry, DYNAMICS, enthalpy, fluctuations, H2O, HOFMEISTER SERIES, LIQUID MIXTURES, MOLECULAR-ORGANIZATION, organic compounds, SOLVATION, WATER},
	isbn = {0021-9606},
	url = {<Go to ISI>://000261430900001},
	author = {Westh, P. and Inaba, A. and Koga,Yoshikata}
}
@article {2129,
	title = {Mixing schemes in a urea-H2O system: A differential approach in solution thermodynamics},
	journal = {Journal of Physical Chemistry B},
	volume = {112},
	number = {36},
	year = {2008},
	note = {ISI Document Delivery No.: 345EVTimes Cited: 5Cited Reference Count: 29Koga, Yoshikata Miyazaki, Yuji Nagano, Yatsuhisa Inaba, Akira},
	month = {Sep},
	pages = {11341-11346},
	type = {Article},
	abstract = {The excess partial molar enthalpies of urea (UR), H-UR(E), were experimentally determined in UR-H2O at 25 degrees C. The H-UR(E) data were determined accurately and in small increments in the mole fraction of UR, X-UR, up to X-UR approximate to 0.22. Hence it was possible to evaluate one more X-UR-derivative graphically Without resorting to any fitting function, and the model-fi-ee UR-UR enthalpic interaction, H{\textquoteright}U{\textquoteright}-R-uR, was calculated. Using previous data for the excess chemical potential, mu(E)(UR), the entropy analogue, S-UR(E)-UR. was also calculated. The X-UR-dependences of both H-UR(E)-UR and S-UR(E)-UR indicate that there is a boundary at X-UR approximate to 0.09 at which the aggregation nature of urea changes. Front the results of our earlier works, we suggest that a few UR molecules aggregate at X-UR approximate to 0.09, while the integrity of H2O is retained at least up to X-UR approximate to 0.20. Together with the findings from our previous studies, we suggest that in the concentration range X-UR < 0.22, UR or its aggregate form hydrogen bonds to the H2O network, reducing the degree of fluctuation characteristic to liquid H2O. However, up to at least X-UR = 0.20 the hydrogen bond network remains intact. Above X-UR approximate to 0.22, the integrity of H2O is likely be lost. Thus, in discussing the effect of urea on H2O and in relating it to the Structure and function of biopolymers in aqueous solutions, the concentration region in question must be specified.},
	keywords = {25-DEGREES-C, AQUEOUS UREA, DYNAMICS, ENTHALPIES, H2O, LIQUID WATER, MOLECULAR-ORGANIZATION, NUCLEAR-MAGNETIC-RESONANCE, POTASSIUM, WATER-STRUCTURE},
	isbn = {1520-6106},
	url = {<Go to ISI>://000258979800023},
	author = {Koga,Yoshikata and Miyazaki, Y. and Nagano, Y. and Inaba, A.}
}
@article {2328,
	title = {Observation of above-threshold dissociation of Na-2(+) in intense laser fields},
	journal = {Physical Review A},
	volume = {78},
	number = {2},
	year = {2008},
	note = {ISI Document Delivery No.: 349EFTimes Cited: 0Cited Reference Count: 21Zhang, Qun Hepburn, John W. Shapiro, MoshePart A},
	month = {Aug},
	pages = {4},
	type = {Article},
	abstract = {We report the observation of above-threshold dissociation of a multielectron molecular system, Na-2(+). The process is due to continuum-continuum transitions in a field-dressed molecular continuum. Three well-resolved fragmentation channels with different kinetic energy release patterns have been detected, of which two are associated with ordinary photodissociation via "light-induced potentials" into Na(3s)+Na+ and Na(3p)+Na+, and one with continuum-continuum transitions and above-threshold dissociation into Na(3p)+Na+. We show that when we dress this molecule with a field whose intensity is similar to 3 X 10(12) W/cm(2), above-threshold dissociation prevails over other processes, such as field ionization followed by Coulomb explosion.},
	keywords = {D-2, DYNAMICS, FEMTOSECOND, H-2(+), H2, MOLECULES, MULTIPHOTON IONIZATION, PHOTODISSOCIATION},
	isbn = {1050-2947},
	url = {<Go to ISI>://000259263400012},
	author = {Zhang, Q. and Hepburn, J. W. and Shapiro,Moshe}
}
@article {1374,
	title = {Monte Carlo simulations of the adsorption of CO2 on the MgO(100) surface},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {11},
	year = {2006},
	note = {ISI Document Delivery No.: 023XRTimes Cited: 10Cited Reference Count: 30},
	month = {Mar},
	pages = {9},
	type = {Article},
	abstract = {The adsorption of CO2 gas on the MgO (100) crystal surface is investigated using grand canonical Monte Carlo simulations. This allows us to obtain adsorption isotherms that can be compared with experiment, as well as to explore the possible formation of monolayers of different densities. Our model calculations agree reasonably well with the available experimental results. We find a {\textquoteright}{\textquoteright} low-density {\textquoteright}{\textquoteright} adsorbed monolayer where each CO2 molecule is bound to two Mg2+ ions on the MgO substrate. We also observe the formation of monolayers of higher density, where some of the CO2 molecules have rotated and tilted to expose additional binding sites. Low-temperature simulations of both the low- and high-density monolayers reveal that these states are very close in energy, with binding energies of approximately 7 kcal/mol at T=5 K. The high-density monolayer given by our model has a density that is significantly less than the reported experimental value. We discuss this discrepancy and offer suggestions for resolving it. (c) 2006 American Institute of Physics.},
	keywords = {CARBON-DIOXIDE, DYNAMICS, LEED, MODEL, MONOLAYERS, SINGLE-CRYSTAL SURFACE, TRANSITION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236160000043},
	author = {Daub, C. D. and Patey, G. N. and Jack, D. B. and Sallabi, A. K.}
}
@article {1349,
	title = {Nonmechanical protein can have significant mechanical stability},
	journal = {Angewandte Chemie-International Edition},
	volume = {45},
	number = {4},
	year = {2006},
	note = {ISI Document Delivery No.: 004RFTimes Cited: 30Cited Reference Count: 44},
	pages = {642-645},
	type = {Article},
	keywords = {ADHESION, cell, DISULFIDE BONDS, DYNAMICS, ELASTICITY, mechanical properties, microscopy, MOLECULE FORCE-SPECTROSCOPY, protein unfolding, resistance, scanning probe microscopy, SIMULATION, SINGLE PROTEIN, single-molecule studies, TITIN IMMUNOGLOBULIN DOMAINS},
	isbn = {1433-7851},
	url = {<Go to ISI>://000234769200026},
	author = {Cao, Y. and Lam, C. and Wang, M. J. and Li, H. B.}
}
@article {1350,
	title = {Single molecule force spectroscopy reveals a weakly populated microstate of the FnIII domains of tenascin},
	journal = {Journal of Molecular Biology},
	volume = {361},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 074WPTimes Cited: 8Cited Reference Count: 48Cao, Y. Li, Hongbin},
	month = {Aug},
	pages = {372-381},
	type = {Article},
	abstract = {The native states of proteins exist as an ensemble of conformationally similar microstates. The fluctuations among different microstates are of great importance for the functions and structural stability of proteins. Here, we demonstrate that single molecule atomic force microscopy (AFM) can be used to directly probe the existence of multiple folded microstates. We used the AFM to repeatedly stretch and relax a recombinant tenascin fragment TNfnALL to allow the fibronectin type III (FnIII) domains to undergo repeated unfolding/refolding cycles. In addition to the native state, we discovered that some FnIII domains can refold from the unfolded state into a previously unrecognized microstate, N* state. This novel state is conformationally similar to the native state, but mechanically less stable. The native state unfolds at similar to 120 pN, while the N* state unfolds at similar to 50 pN. These two distinct populations of microstates constitute the ensemble of the folded states for some FnIII domains. An unfolded FnIII domain can fold into either one of the two microstates via two distinct folding routes. These results reveal the dynamic and heterogeneous picture of the folded ensemble for some FnIII domains of tenascin, which may carry important implications for the mechanical functions of tenascins in vivo. (c) 2006 Elsevier Ltd. All rights reserved.},
	keywords = {DYNAMICS, fluctuations, FnIII domains, HYDROGEN-EXCHANGE, IMMUNOGLOBULIN, MECHANICAL STABILITY, mechanical unfolding, microscopy, MODULES, PROTEIN-STRUCTURE, scanning probe, single-molecule force spectroscopy, tenascin, TITIN, UNFOLDING PATHWAYS},
	isbn = {0022-2836},
	url = {<Go to ISI>://000239842800014},
	author = {Cao, Y. and Li, H. B.}
}
@article {1417,
	title = {Threshold ion-pair production spectroscopy of HCN},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {7},
	year = {2006},
	note = {ISI Document Delivery No.: 014IPTimes Cited: 4Cited Reference Count: 32},
	month = {Feb},
	pages = {5},
	type = {Article},
	abstract = {The spectroscopic technique of threshold ion-pair production spectroscopy (TIPPS) has been applied to the triatomic molecule HCN. We have recorded the total ion-pair yield and TIPP spectra for the HCN -> H++CN- process using coherent vacuum ultraviolet excitation. From the simulation of our high-resolution TIPP spectrum we have precisely measured the HCN ion-pair threshold E-IP(0) to be 122 244 +/- 4 cm(-1). This value could be used to determine the bond dissociation energy D-0(H-CN) to unprecedented accuracy. Our fitting result also showed that rotationally excited instead of cold CN- fragment is favored as the ion-pair dissociation product in the threshold region.},
	keywords = {CN, DCN, DYNAMICS, ELECTRONIC STATES, MOLECULE, NM, PHOTO-DISSOCIATION, PHOTODISSOCIATION, PHOTOIONIZATION, TIPPS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000235473500018},
	author = {Hu, Q. J. and Zhang, Q. and Hepburn, J. W.}
}
@article {1119,
	title = {Determining the geometry of strongly hydrogen-bonded silanols in a layered hydrous silicate by solid-state nuclear magnetic resonance},
	journal = {Journal of Chemical Physics},
	volume = {122},
	number = {5},
	year = {2005},
	note = {ISI Document Delivery No.: 895RGTimes Cited: 7Cited Reference Count: 45},
	month = {Feb},
	pages = {10},
	type = {Article},
	abstract = {High-resolution solid-state NMR spectroscopy is exploited to obtain structural constraints involving strongly hydrogen-bonded silanols in octosilicate, a prominent member of the layered hydrous sodium silicates. Proton-silicon cross-polarization dynamics reveals that octosilicate contains two types of Q(3) silicons present in hydrogen-bonded -Si-O-H...O-Si- and -Si-O{\textendash}type sites which can only be distinguished by their different abilities to cross polarize and the different mobilities of neighboring hydrous species. The theoretical analysis of the oscillating components of the polarization transfer buildup curves suggests that the model of heteronuclear pairs is an adequate description of the quantum spin system within hydrogen-bonded -Si-O-H...O-Si- fragments. We also show that dipolar modulated, slow speed magic-angle Si-29 NMR spectrum provides unique geometric information on strongly hydrogen-bonded silanols. The dipolar modulated spinning sidebands contain all the information necessary to determine the internuclear Si...H distances as well as the magnitude and orientation of the principal elements of the Si-29 chemical shielding tensor in the molecular frame. The data provide definite proof of the intralayer character of strongly hydrogen-bonded silanol groups in a bridging, albeit not symmetric, position between neighboring tetrahedra. The approach developed in this work may be useful to obtain structural information on related layered alkali metal silicates, silica gels as well as on other classes of microporous materials. (C) 2005 American Institute of Physics.},
	keywords = {DYNAMICS, MAGADIITE, MAS, NMR CROSS-POLARIZATION, RESOLUTION, ROTATING SOLIDS, SIDE-BAND, SPECTRA, SPECTROSCOPY, SPIN-EXCHANGE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000226880100042},
	author = {Gardiennet, C. and Marica, F. and Fyfe, C. A. and Tekely, P.}
}
@article {1163,
	title = {First passage times of driven DNA hairpin unzipping},
	journal = {Physical Biology},
	volume = {2},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 007TLTimes Cited: 11Cited Reference Count: 25},
	month = {Sep},
	pages = {166-174},
	type = {Article},
	abstract = {We model the dynamics of voltage-driven transport of DNA hairpins through transmembrane channels. A two-dimensional stochastic model of the DNA translocation process is fit to the measurements of Mathe, who pulled self-hybridized DNA hairpins through lipid-embedded alpha-hemolysin channels. As the channel was too narrow to accommodate hybridized DNA, dehybridization of the hairpin became the rate-limiting step of the transport process. We show that the mean first passage time versus voltage curve for the escape of the DNA from the transmembrane channel can be divided into two regions: (1) a low-voltage region where the DNA slides out of the pore in reverse and without undergoing significant dehybridization, and (2) a region where the DNA dehybridizes under the influence of the applied voltage and translocates across the membrane.},
	keywords = {CHANNEL, DYNAMICS, FORCE, MEMBRANE, MOLECULES, NANOPORE, POLYMER TRANSLOCATION, PORE, SEQUENCE},
	isbn = {1478-3967},
	url = {<Go to ISI>://000234992600006},
	author = {Lakatos, G. and Chou, T. and Bergersen, B. and Patey, G. N.}
}
@article {1223,
	title = {Letter to the editor: Backbone chemical shift assignments of the LexA catalytic domain in its active conformation},
	journal = {Journal of Biomolecular Nmr},
	volume = {31},
	number = {4},
	year = {2005},
	note = {ISI Document Delivery No.: 931SKTimes Cited: 1Cited Reference Count: 7},
	month = {Apr},
	pages = {371-372},
	type = {Article},
	keywords = {auto-proteolysis, DYNAMICS, LexA, N-15 NMR RELAXATION, NMR ASSIGNMENTS, PROTEIN, SOS response},
	isbn = {0925-2738},
	url = {<Go to ISI>://000229505400016},
	author = {Okon, M. and Pfuetzner, R. and Vuckovic, M. and Little, J. W. and Strynadka, N. C. J. and McIntosh, L. P.}
}
@article {1114,
	title = {Measurement of NMR cross-polarization (CP) rate constants in the slow CP regime: Relevance to structure determinations of zeolite-sorbate and other complexes by CP magic-angle spinning NMR},
	journal = {Journal of Physical Chemistry A},
	volume = {109},
	number = {28},
	year = {2005},
	note = {ISI Document Delivery No.: 945UBTimes Cited: 8Cited Reference Count: 22},
	month = {Jul},
	pages = {6187-6192},
	type = {Article},
	abstract = {When analyzing I -> S variable contact time cross-polarization (CP) curves, the spin dynamics are usually assumed to be describable in the "fast CP regime" in which the growth of the S spin magnetization is governed by the rate of cross polarization while its decay is governed by the rate of I spin Tip relaxation. However, in the investigation of the structures of zeolite-sorbate and other complexes by polarization transfer this will not necessarily be the case. We discuss the measurement of I -> S CP rate constants under the "slow CP regime" in which the rate of Tip relaxation is fast compared to the rate of cross polarization, leading to a reversal of the usual assumptions such that the rate or growth is governed by the rate of I spin Tip relaxation while the decay is governed by the rate of cross polarization (and the S spin Tip relaxation). It is very important to recognize when a system is in the slow CP regime, as an analysis assuming the normal fast CP will lead to erroneous data. However, even when the slow CP regime is recognized, it is difficult to obtain absolute values for the CP rate constants from fits to standard CP curves, since the CP rate constant is correlated to the scaling factor, the contribution from Si-29 T-1 rho relaxation is ignored, and it is difficult to obtain reliable data at very long contact times. The use of a S-29{H-1} CP "drain" or "depolarization" experiment, which measures absolute values of the CP rate constants, is therefore proposed as being most appropriate for theses situations. To illustrate the importance of these observations, measurements of the H-1-Si-29 CP rate constants in the p-dichlorobenzene/ZSM-5 sorbate-zeolite complex by Si-29{H-1} CP and CP drain magic-angle spinning (MAS) NMR experiments are presented and compared and used to determine the location of the guest sorbate molecules in the cavities of the host zeolite framework.},
	keywords = {DYNAMICS, SILICATE, SOLID-STATE NMR, SPECTRA, ZSM-5},
	isbn = {1089-5639},
	url = {<Go to ISI>://000230526600007},
	author = {Fyfe, C. A. and Brouwer, D. H. and Tekely, P.}
}
@article {1233,
	title = {Variable control of Ets-1 DNA binding by multiple phosphates in an unstructured region},
	journal = {Science},
	volume = {309},
	number = {5731},
	year = {2005},
	note = {ISI Document Delivery No.: 941KDTimes Cited: 66Cited Reference Count: 30},
	month = {Jul},
	pages = {142-145},
	type = {Article},
	abstract = {Cell signaling that culminates in posttranslational modifications directs protein activity. Here we report how multiple Ca2+-dependent phosphorylation sites within the transcription activator Ets-1 act additively to produce graded DNA binding affinity. Nuclear magnetic resonance spectroscopic analyses show that phosphorylation shifts Ets-1 from a dynamic conformation poised to bind DNA to a well-folded inhibited state. These phosphates lie in an unstructured flexible region that functions as the allosteric effector of autoinhibition. Variable phosphorylation thus serves as a "rheostat" for cell signaling to fine-tune transcription at the level of DNA binding.},
	keywords = {allosteric regulation, AUTOINHIBITION, DOMAIN, DYNAMICS, NMR-SPECTROSCOPY, PHOSPHORYLATION, PROTEIN, SITES, TRANSACTIVATION, TRANSCRIPTION FACTOR NFAT1},
	isbn = {0036-8075},
	url = {<Go to ISI>://000230212800079},
	author = {Pufall, M. A. and Lee, G. M. and Nelson, M. L. and Kang, H. S. and Velyvis, A. and Kay, L. E. and McIntosh, L. P. and Graves, B. J.}
}
@article {865,
	title = {Evaluation of an atomic force microscopy pull-off method for measuring molecular weight and polydispersity of polymer brushes: Effect of grafting density},
	journal = {Langmuir},
	volume = {20},
	number = {15},
	year = {2004},
	note = {ISI Document Delivery No.: 837VSTimes Cited: 16Cited Reference Count: 31},
	month = {Jul},
	pages = {6238-6245},
	type = {Article},
	abstract = {The accuracy of the molecular weights M-n and polydispersities of polymer brushes, determined by stretching the grafted chains using atomic force microscopy (AFM) and measuring the contour length distribution, was evaluated as a function of grafting density sigma. Poly(NN-dimethylacrvlamide) brushes were prepared by surface initiated atom transfer radical polymerization on latex particles with a ranging between 0.17 and 0.0059 chains/nm(2) and constant M-n. The polymer, which could be cleaved from the grafting surface by hydrolysis and characterized by gel permeation chromatography (GPC), had a M-n of 30 600 and polydispersity (PDI) of 1.35. The M-n determined by the AFM technique for the higher density brushes agreed quite well with the GPC results but was significantly underestimated for the lower sigma. At high grafting density in good solvent, the extended structure of the brush increases the probability of forming segment-tip contacts located at the chain end. When the distance between chains approached twice the radius of gyration of the polymer, the transition from brush to mushroom structure presumably enabled the formation of a larger number of segment-tip contacts having separations smaller than the contour length, which explains the discrepancy between the two methods at low sigma. The PDI was typically higher than that obtained by GPC, suggesting that sampling of chains with above average contour length occurs at sigma frequency that is greater than their spatial distribution.},
	keywords = {CHAIN, DETACHMENT, DIBLOCK COPOLYMER MONOLAYERS, DYNAMICS, INTERFACE, LAYERS, NEUTRON REFLECTIVITY, SURFACE},
	isbn = {0743-7463},
	url = {<Go to ISI>://000222669800025},
	author = {Goodman, D. and Kizhakkedathu, J. N. and Brooks, D. E.}
}
@article {1040,
	title = {Laser-light-scattering study of internal motions of polymer chains grafted on spherical latex particles},
	journal = {Journal of Physical Chemistry B},
	volume = {108},
	number = {48},
	year = {2004},
	note = {ISI Document Delivery No.: 875JUTimes Cited: 6Cited Reference Count: 35},
	month = {Dec},
	pages = {18479-18484},
	type = {Article},
	abstract = {Using atom-transfer radical polymerization, we have prepared core-shell particles by grafting thermally sensitive poly(N-isopropylacrylamide) (PNIPAM) chains on a spherical polystyrene latex core (with a radius of similar to287 nm) via the "grafting-from" approach. As the temperature increases from 25 degreesC to 35 degreesC, the PNIPAM shell shrinks from a thickness of 625 nm to 110 nm and the chain density near the core increases from 7.3 x 10(-3) g/cm(3) to 7.2 x 10(-2) g/cm(3). Using such core-shell particles, we have, for the first time, been able to study dynamics of long chains anchored on a particle in dilute dispersion by laser-light scattering. Our results showed that, besides the translational diffusion of the particle as a whole, there also exists an additional slow relaxation mode that is only observable at larger scattering vectors (q),which are presumably related to internal motions of the shell. In the fully swollen state, the relaxation rate of the slow motion (<Gamma>(slow)) is insensitive to the observation length (1/q); however, its contribution to the scattering intensity (A(slow)) increases as q increases. In the shrunken state, <Gamma>(slow) slightly decreases as q increases. <Gamma>(slow) can be scaled to the shell thickness (<L>(brush)) as <Gamma>(slow) proportional to <L>(alpha)(brush), with alpha = -2.5 +/- 0.2, which is smaller than the predicated value of 3.},
	keywords = {AQUEOUS ATRP, BRUSHES, CONFORMATION, DYNAMICS, GLOBULE TYPE TRANSITIONS, INTERFACE, LAYERS, MODEL, POLY(N-ISOPROPYLACRYLAMIDE), SIMULATION},
	isbn = {1520-6106},
	url = {<Go to ISI>://000225417200015},
	author = {Yang, C. and Kizhakkedathu, J. N. and Brooks, D. E. and Jin, F. and Wu, C.}
}
@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 {678,
	title = {Template effect where 1-3 molecules drive formation of a trimer carceplex},
	journal = {Chemistry-a European Journal},
	volume = {9},
	number = {14},
	year = {2003},
	note = {ISI Document Delivery No.: 706XATimes Cited: 6Cited Reference Count: 46},
	month = {Jul},
	pages = {3253-3262},
	type = {Article},
	abstract = {The template effect in the formation of a trimer carceplex using 1-3 molecules as templates is explored. Thirteen different templates were studied and template ratios were measured for templates of like and unlike molecularity. Five transition-state models were studied for their binding abilities to see if these mirror the template ratios. The chemical shifts of the guests and the thermodynamic and kinetic values for templation suggest that binding is key, often tight, and that the guest determining step is formation of the last covalent bond. The molecular dynamics of guests as well as the conformational dynamics of both hosts and guests further addresses nature of the recognition between host and guest. Finally, we were surprised to discover that water can bind reversibly to the trimer carceplexes, which will have ramifications to any inner phase reactions conducted inside the cage.},
	keywords = {AMPLIFICATION, BARRIER, BINDING, CAPTURE, carceplex, CHEMISTRY, DIELS-ALDER REACTION, DYNAMICS, ELUCIDATION, ENCAPSULATION, HOST-GUEST COMPLEXATION, host-guest systems, molecular recognition, RESORCINARENE CAPSULE, REVERSIBLE, supramolecular, TEMPLATE SYNTHESIS},
	isbn = {0947-6539},
	url = {<Go to ISI>://000184479300009},
	author = {Makeiff, D. A. and Sherman, J. C.}
}
@article {399,
	title = {Studies of a benzoporphyrin derivative with Pluronics},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {80},
	number = {10},
	year = {2002},
	note = {ISI Document Delivery No.: 623LCTimes Cited: 14Cited Reference Count: 22},
	month = {Oct},
	pages = {1321-1326},
	type = {Article},
	abstract = {The synthetic route for the benzoporphyrin derivatives produces two regioisomers in equimolar quantities (ring A and B isomers). A derivative of the A-ring product, BPD-MA (benzoporphyrin-derivative monoacid ring A, verteporfin), has recently been approved in North America and Europe for the treatment of age-related macular degeneration. The B-ring isomers, contrary to the A-ring isomers, exhibit high aggregation in many formulations, which results in inadequate drug delivery for clinical uses. To avoid aggregation, a non-ionic surfactant polymer such as a Pluronic - poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) - may be used as a formulation excipient. The triblock polymer investigated here is designated P123 (or poloxamer 403). When used to formulate a monoacid benzoporphyrin B-ring derivative (2), a critical micelle concentration of P123 in water occurred at approximately 0.015 to 0.03\%. The apparent pK(a) of compound 2 was dependent on its concentration in P123, and decreased as the molar ratio (P123:2) increased. High concentrations of P123 and neutral pH were found to be the best conditions to maintain the drug in its monomeric form. Kinetic studies suggest that the aggregate of 2 contains several molecules, and is formed by a catalyzed self-assembly process. Samples with 1 mg mL(-1) of drug, at pH = 7.4, and 4.8\% of Pluronic showed satisfactory capacity to load and keep monomers stable. This formulation has potential PDT applications.},
	keywords = {AGGREGATION, AQUEOUS-SOLUTIONS, block copolymers, BPD, COPOLYMERS, DYNAMICS, formulation, micelles, PHOTODYNAMIC THERAPY, photodynamic therapy (PDT), PHOTOSENSITIZERS, photosensitizing drug, Pluronic, poloxamers, porphyrins, SURFACTANTS, THERMODYNAMICS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000179703700007},
	author = {Hioka, N. and Chowdhary, R. K. and Chansarkar, N. and Delmarre, D. and Sternberg, E. and Dolphin, D.}
}
@article {510,
	title = {Synthesis and solution studies of the complexes of trivalent lanthanides with the tetraazamacrocycle TETA-(PO)(2)},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {4},
	year = {2002},
	note = {ISI Document Delivery No.: 524GATimes Cited: 9Cited Reference Count: 29},
	month = {Feb},
	pages = {685-692},
	type = {Article},
	abstract = {A new potentially multidentate hexaprotic ligand H-6[TETA-(PO)(2)] has been prepared by reaction of ethylenediamine-N,N{\textquoteright}-diacetic acid (EDDA), paraformaldehyde, and phosphinic acid; its coordination properties with three lanthanide ions (La3+, Gd3+, and Lu3+) have been explored. The structures of the complexes were studied in aqueous solution by potentiometric pH titrations and by P-31 NMR spectroscopy. Four acidity constants were determined potentiometrically in the range 2.5 < pH < 14. The four measured pK(a) values can be divided into two groups, and within each group the initial deprotonation was found to have little effect on the second. Variable temperature 31P and P-31{H-1} EXSY NMR spectra showed that, for [Lu(TETA-(PO)(2))](3-), the two phosphorus atoms exist in different chemical environments and undergo an exchange process which is very fast on the NMR time scale at room temperature. This result is consistent with one of the phosphinate residues coordinating the metal ion and exchanging with a free analogue. In the case of [La(TETA-(PO)(2))](3-), only one temperature invariant signal is observed in P-31 NMR spectra; it corresponds to both phosphinate residues remaining uncoordinated to La3+. The stability of [Ln-(TETA-(PO)(2))](3-) has an order of La3+ > Gd3+ > Lu3+. The coordination of one phosphinate residue to Lu3+ brings the metal ion closer to the plane of four nitrogens and farther from the four carboxylate arms, resulting in [Lu(TETA-(PO)(2))](3-) having a lower stability than the corresponding La3+ and Gd3+ complexes. A pM-pH distribution diagram showed that introducing two phosphinate groups into TETA renders [Gd(TETA-(PO)(2))](3-) more stable than [Gd(TETA)](-). The selectivity factor of the ligand for Gd3+ vs Ca2+, Zn2+, and Cu2+ has been calculated, and the hydration number for [Dy(TETA-(PO)(2))](3-) has been measured by O-17 NMR spectroscopy to be zero.},
	keywords = {ACID, CRYSTAL-STRUCTURE, DERIVATIVES, DOTA, DYNAMICS, IONS, LIGANDS, luminescence, STABILITIES},
	isbn = {0020-1669},
	url = {<Go to ISI>://000174003700014},
	author = {Song, B. and Storr, T. and Liu, S. and Orvig, Chris}
}
@article {5007,
	title = {Analysis of physical observables and approximate distribution functions for drifting linear ions},
	journal = {Physical Review A},
	volume = {64},
	number = {6},
	year = {2001},
	note = {ISI Document Delivery No.: 500CKTimes Cited: 3Cited Reference Count: 22},
	month = {Dec},
	pages = {13},
	type = {Article},
	abstract = {The accuracy of two recently proposed approximate distribution functions for drifting linear ions [R. Baranowski and M. Thachuk, Phys. Rev. A 63, 032503 (2001) is tested at a number of levels of microscopic detail. Through formal mathematical manipulations. low-order expressions are derived for a number of physical observables, including the angular momentum dependence of the drift velocity, and parallel and perpendicular translational temperatures. as well as the dependence of the quadrupolar alignment parameter on the parallel and perpendicular velocity components. Finally, comparisons are made between the approximate forms and basis set expansions of the distribution function utilized in formal solutions of the Boltzmann equation, with the goal of suggesting general features of these basis sets that might help improve convergence.},
	keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SYSTEMS, TRANSPORT-COEFFICIENTS, VELOCITY DISTRIBUTIONS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000172608200050},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {5201,
	title = {Proton- and lanthanide-coordinating properties of the tetraaza macrocycle (EDDA-KA)(2) in aqueous solution},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {79},
	number = {5-6},
	year = {2001},
	note = {ISI Document Delivery No.: 456EVTimes Cited: 4Cited Reference Count: 36},
	month = {May},
	pages = {1058-1067},
	type = {Article},
	abstract = {{The new potentially multidentate ligand (EDDA-KA)(2) has been prepared and its acid-base properties determined. Its coordination properties with three lanthanide ions (La3+, Gd3+, and Lu3+) and Fe3+ have been studied in aqueous solution (I = 0.16 M NaCl, 25degreesC) by potentiometric pH, spectrophotometric, and H-1 NMR titrations. In total, eight pK(a) values could be determined by these diverse methods. From the H-1 NMR titrations, all the deprotonation steps could be determined and assigned (in groups). Strong hydrogen bonding among two nitrogen atoms and one oxygen atom on the pyrone ring was observed, and the corresponding pK(a) values were estimated to be 13.2 and 14.0. By comparison with similar systems, an equilibrium constant for the formation of the hydrogen bond was estimated},
	keywords = {ACID-BASE, acidity constants, ALKALINE-EARTH, amino, BINDING-PROPERTIES, carboxylate chelator, CHEMISTRY, CONTRAST AGENTS, DERIVATIVES, DYNAMICS, Fe3+, GADOLINIUM, Gd3+, La3+, Lu3+, METAL-COMPLEXES, STABILITIES, stability constants},
	isbn = {0008-4042},
	url = {<Go to ISI>://000170070900078},
	author = {Song, B. and Kurokawa, G. S. and Liu, S. and Orvig, Chris}
}
@article {5008,
	title = {Simple analytic form for the velocity-angular-momentum distribution function of drifting linear ions},
	journal = {Physical Review A},
	volume = {63},
	number = {3},
	year = {2001},
	note = {ISI Document Delivery No.: 408HPTimes Cited: 6Cited Reference Count: 21},
	month = {Mar},
	pages = {12},
	type = {Article},
	abstract = {A simple analytic form is presented for the full velocity-angular-momentum distribution function for gasphase linear ions drifting in an atomic bath gas under a constant external electric field. Predictions of temperatures, drift velocities, and alignment parameters from this form are compared in detail against molecular-dynamics calculations for NO+ drifting in helium. The form is accurate, compact, and based upon a physically motivated expansion. In essence, simple Maxwellian-like functions are generalized by allowing appropriate temperatures to become functions of velocity and rotational ang;lar momentum. Over a wide range of reduced field strengths, including the equilibrium state, this form is able to account accurately for many properties at a microscopic level with only a few adjustable parameters.},
	keywords = {ATOMIC GASES, COLLISIONAL ALIGNMENT, DYNAMICS, MOLECULES, ROTATIONAL ALIGNMENT, SCATTERING, SUPERSONIC EXPANSIONS, SWARM, TRANSPORT-COEFFICIENTS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000167321000041},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {4924,
	title = {Collision-induced dissociation of ions within the orifice-skimmer region of an electrospray mass spectrometer},
	journal = {Analytical Chemistry},
	volume = {72},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 285HETimes Cited: 38Cited Reference Count: 33},
	month = {Feb},
	pages = {791-799},
	type = {Article},
	abstract = {An equation was derived to describe the variation of the gas number density within the region between the orifice and the skimmer of an electrospray ionization mass spectrometer. The equation was used to develop a semiquantitative model to predict the value of orifice voltages that lead to ion fragmentation within this region. This model made it possible to predict the types of solvent adducts observed for analytes at various orifice voltages. In addition, it is shown that a small number of high-energy collisions is equally effective for collision-induced dissociation as compared to a large number of low-energy collisions. Finally, this model is tested with different background electrolyte solutions and a different electrospray mass spectrometer. It is demonstrated that controlled fragmentation studies can be performed on single-quadrupole mass spectrometers, and the proposed model gives a reasonable description of the fragmentation process in both spectrometers.},
	keywords = {capillary electrophoresis, CYTOCHROME-C, DYNAMICS, IDENTIFICATION, INTERFACE, IONIZATION, LIQUID-CHROMATOGRAPHY, PROTEINS, SENSITIVITY, SEPARATION},
	isbn = {0003-2700},
	url = {<Go to ISI>://000085383000019},
	author = {Schneider, B. B. and Chen, D. D. Y.}
}
@article {4804,
	title = {Hfcs of the C(6)H(6)Mu radical in NaY zeolites},
	journal = {Physica B-Condensed Matter},
	volume = {289},
	year = {2000},
	note = {ISI Document Delivery No.: 330GBTimes Cited: 6Cited Reference Count: 128th International Conference on Muon Spin Rotation, Relaxation and ResonanceAUG 30-SEP 03, 1999LES DIABLERETS, SWITZERLANDEuropean Phys Soc, Paul Scherrer Inst, Eidgenoss Tech Hochschule, Univ Zurich, European Sci Fdn, Swiss Natl Sci Fdn, Neue Aargauer Bank, Sauerstoffwerk Lenzburg AG, Hamamatsu Photon, EG \& G Berthold GmbH \& Co KG, Prophysik AG, Kroger \& Co, Wenger SA, Alcatel Hochvakuum Tech GmbH, Sunrise AG, Dramer AG, Automobil \& Motoren AG},
	month = {Aug},
	pages = {603-606},
	type = {Proceedings Paper},
	abstract = {The hyperfine interactions of the MuC(6)H(6), radical in NaY zeolites at low to moderate benzene loadings have been measured by both the FT-mu SR and ALC-mu SR techniques over a wide temperature range. From a preliminary interpretation of the data, the hyperfine coupling constants for the muon and proton of the - CHMu methylene group in two different orientations for the radical bound to the S-II cation site have been determined. At 322 K these values are: A(mu)(1)= 606 +/- 2 MNz and A(p)(1)= 108 +/- 2 MHz, for the muon on the opposite side of the ring from the cation; and A(mu)(2) = 430 +/- 2 MHz and A(p)(2) = 70 +/- 5 MHz, for the muon on the same side. These results as well as their trends with temperature demonstrate that the MuC(6)H(6) radical adopts a non-planar equilibrium geometry due to the strong interaction of the pi electron density with the Na cation. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {benzene, cyclohexadienyl radical, DIFFRACTION, DIFFUSION, DYNAMICS, hyperfine couplings, NaY zeolite, NEUTRON, SILICA, SUBSTITUTED CYCLOHEXADIENYL RADICALS},
	isbn = {0921-4526},
	url = {<Go to ISI>://000087953500158},
	author = {Fleming, Donald G. and Shelley, M. and Arseneau, D. J. and Senba, M. and Pan, J. J. and Kreitzman, S. R. and Roduner, E.}
}
@article {4882,
	title = {Structure formation in dipolar fluids driven by rotating fields},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {22},
	year = {2000},
	note = {ISI Document Delivery No.: 319MVTimes Cited: 9Cited Reference Count: 18},
	month = {Jun},
	pages = {9828-9833},
	type = {Article},
	abstract = {The influence of rotating fields on strongly interacting dipolar fluids is investigated using molecular dynamics and Brownian dynamics simulations. Both one-component and two-component systems are considered. It is shown that under certain conditions rotating fields can induce spatial layering in these systems. This behavior is similar to that recently observed in experimental studies of electrorheological and magnetorheological fluids. The binary mixture results are particularly interesting. It is shown that components that differ only in their moments of inertia can be separated by adjusting the frequency of the applied field. (C) 2000 American Institute of Physics. [S0021-9606(00)50822-8].},
	keywords = {BIAXIAL FIELD, COMPOSITES, DROPLET, DYNAMICS, MAGNETIC-FIELD, SIMULATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087346500019},
	author = {Murashov, V. V. and Patey, G. N.}
}
@article {4361,
	title = {Solvable three-boson model with attractive delta-function interactions},
	journal = {Physical Review A},
	volume = {57},
	number = {5},
	year = {1998},
	note = {ISI Document Delivery No.: ZM869Times Cited: 22Cited Reference Count: 34},
	month = {May},
	pages = {3317-3329},
	type = {Article},
	abstract = {A one-parameter solvable model for three bosons subject to delta-function attractive interactions in one dimension with periodic boundary conditions is studied. The energy levels and wave functions are classified and given explicitly in terms of three momenta. In particular, eigenstates and eigenvalues are described as functions of the model parameter c. Some of the states are given in terms of complex momenta and represent dimer or trimer configurations for large negative c. The asymptotic behavior for small and large values of the parameter, and at thresholds between real and complex momenta, is provided. The properties of the potential energy are also discussed.},
	keywords = {DYNAMICS, LIPPMANN-SCHWINGER EQUATION, MANY-BODY PROBLEM, ONE DIMENSION, SCATTERING},
	isbn = {1050-2947},
	url = {<Go to ISI>://000073584500026},
	author = {Muga, J. G. and Snider, R. F.}
}
@article {4095,
	title = {Addition reactions and longitudinal field spin relaxation of small radicals in gases: Mu+CO and Mu+N2O},
	journal = {Hyperfine Interactions},
	volume = {106},
	number = {1-4},
	year = {1997},
	note = {ISI Document Delivery No.: XB055Times Cited: 4Cited Reference Count: 297th International Conference on Muon Spin Rotation, Relaxation, ResonanceAPR 15-19, 1996NIKKO, JAPANUniv Tokyo, Meson Sci Lab, Inst Phys \& Chem Res, Muon Sci Lab},
	pages = {181-186},
	type = {Proceedings Paper},
	abstract = {Muon spin relaxation has been measured in longitudinal magnetic fields for Mu + CO and Mu + N2O reactions. The interpretation of the results for these small molecules, which are quite different than those obtained in larger molecule systems (e.g., Mu-ethyl and Mu-t-butyl radicals), are made with the phenomenological model for Mu-radical spin relaxation previously proposed. Proper fitting procedures are important in these cases and are discussed in the present paper.},
	keywords = {DEPENDENCE, DYNAMICS, EXCHANGE, HYPERFINE COUPLING-CONSTANTS, PHASE, RESONANCE},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1997XB05500026},
	author = {Pan, J. J. and Arseneau, D. J. and Senba, M. and Shelley, M. and Fleming, Donald G.}
}
@article {4047,
	title = {Spatial and temporal profiles of indium in a furnace atomization plasma excitation spectrometry source},
	journal = {Applied Spectroscopy},
	volume = {51},
	number = {11},
	year = {1997},
	note = {ISI Document Delivery No.: YP332Times Cited: 5Cited Reference Count: 39},
	month = {Nov},
	pages = {1715-1721},
	type = {Article},
	abstract = {Spatially resolved emission and absorption intensities from the indium 303.93-nm resonance line were measured in a furnace atomization plasma excitation spectrometry (FAPES) source. These measurements show that the spatial structure observed in the analyte emission is due to two effects, The first is the spatial distribution of analyte atoms in the source. The absorption measurements show that this spatial distribution is fairly uniform. There is a slight gradient, with analyte concentrations increasing from the cuvette wall to the center electrode. The fine structure in the emission intensity profiles must therefore be caused by the dependence of the degree of analyte excitation on position within the cuvette. This structure suggests that the FAPES source operates as an atmospheric-pressure radio-frequency glow discharge. Negative glows are seen adjacent to the graphite cuvette wall and center electrode.},
	keywords = {ABSORPTION, aluminum, ANALYTE, ATOMIC-ABSORPTION, CCD, DYNAMICS, emission, EMISSION-SPECTROMETRY, FAPES, FURNACE ATOMIZATION PLASMA EXCITATION SPECTROMETRY, GRAPHITE-FURNACE, indium, INVESTIGATING ELECTROTHERMAL ATOMIZATION, LEAD, profile, SPATIAL, SPECTROSCOPY},
	isbn = {0003-7028},
	url = {<Go to ISI>://000071266300022},
	author = {LeBlanc, C. W. and Blades, M. W.}
}
@article {3650,
	title = {Addition kinetics and spin exchange in the gas phase reaction of the ethyl radical with oxygen},
	journal = {Journal of Physical Chemistry},
	volume = {100},
	number = {16},
	year = {1996},
	note = {ISI Document Delivery No.: UF879Times Cited: 21Cited Reference Count: 58},
	month = {Apr},
	pages = {6561-6571},
	type = {Article},
	abstract = {The kinetics of the addition reaction of O-2 to the ethyl radical has been investigated as a function of temperature (259-425 K) and pressure (1.5-60 bar) using the muon spin relaxation technique in longitudinal magnetic fields. Within this temperature range at 1.5 bar, the chemical reaction is represented by an Arrhenius rate law with an activation energy of -4.4(4) kJ mol(-1) and an apparent frequency factor of 1.3(2) x 10(-12) cm(3) molecule(-1) s(-1). The high-pressure limit of the rate constant at 294 K amounts to k(ch)(infinity) = 8.7(8) x 10(-12) cm(3) molecule(-1) s(-1). Within error, this limit has been reached at 1.5 bar. The rate coefficient for spin exchange, k(ex) = 2.8(2) x 10(-10) cm(3) molecule(-1) s(-1), is collision controlled. The results for k(ch) agree well with experimental literature values, but the temperature dependence is more pronounced than that predicted on the basis of a RRKM extrapolation from low-pressure data. The theoretical basis for the analysis of experimental data is given, and the results are discussed.},
	keywords = {DEPENDENCE, DYNAMICS, LIQUIDS, muonium, O-2, PARAMETERS, RANGE, RATE CONSTANTS, relaxation, SPECTRA},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1996UF87900032},
	author = {Dilger, H. and Schwager, M. and Tregennapiggott, P. L. W. and Roduner, E. and Reid, I. D. and Arseneau, D. J. and Pan, J. J. and Senba, M. and Shelley, M. and Fleming, Donald G.}
}
@article {3664,
	title = {Spin relaxation of muonium-substituted ethyl radicals (MuCH(2)CH(2)) in the gas phase},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {17},
	year = {1996},
	note = {ISI Document Delivery No.: VP288Times Cited: 20Cited Reference Count: 84},
	month = {Nov},
	pages = {7517-7535},
	type = {Article},
	abstract = {The spin relaxation of the muonium-substituted ethyl radical (MuCH(2)CH(2)) and its deuterated analog (MuCD(2)CD(2)) has been studied in the gas phase in both transverse and longitudinal magnetic fields spanning the range similar to 0.5-35 kG, over a pressure range from similar to 1-16 atm at ambient temperature. The Mu(13)CH(2)(13)CH(2) radical has also been investigated, at 2.7 atm. For comparison, some data is also reported for the MuCH(2)C(CH3)(2) (Mu-t-butyl) radical at a pressure of 2.6 atm. This experiment establishes the importance of the mu SR technique in studying spin relaxation phenomena of polyatomic radicals in the gas phase, where equivalent ESR data is sparse or nonexistent. Both T-1 (longitudinal) and T-2 (transverse) mu SR relaxation rates are reported and interpreted with a phenomenological model. Relaxation results from fluctuating terms in the spin Hamiltonian, inducing transitions between the eigenstates assumed from an isotropic hyperfine interaction. Low-field relaxation is primarily due to the electron, via both the nuclear hyperfine (S . A . I) and the spin rotation interactions (S . J), communicated to the muon via the isotropic muon-electron hyperfine interaction. At the highest fields, direct spin flips of the muon become important, due to fluctuations in the anisotropic part of the muon-electron hyperfine interaction. In the intermediate held region a muon-electron {\textquoteright}{\textquoteright}flip-flop{\textquoteright}{\textquoteright} relaxation mechanism dominates, due partly to the anisotropic hyperfine interaction and partly to modulation of the isotropic muon-electron hyperfine coupling. In the case of the T-2 rates, electron relaxation mechanisms dominate over a much wider field range than for the T-1 rates, and inhomogeneous line broadening also contributes. The fluctuations that induce both the T-1 and T-2 relaxation rates are described by a single correlation time, tau(c), inversely proportional to the pressure. An effective spin-reorientation cross section is deduced from this pressure dependence, sigma(J) similar to 100+/-20 Angstrom(2), for all topically substituted ethyl radicals. This is similar to the geometrical cross section, but about a factor of 4 larger than values of sigma(J) found for similar-sized diamagnetic molecules by gas phase NMR, primarily reflecting the longer range of the electron-induced intermolecular potential. (C) 1996 American Institute of Physics.},
	keywords = {ADDITION-REACTIONS, DYNAMICS, EXCHANGE, HYPERFINE COUPLING-CONSTANTS, INTERNAL-ROTATION, LATTICE RELAXATION, LEVEL-CROSSING, MAGNETIC-RESONANCE, MUONATED RADICALS, ORGANIC FREE-RADICALS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VP28800027},
	author = {Fleming, Donald G. and Pan, J. J. and Senba, M. and Arseneau, D. J. and Kiefl, R. F. and Shelley, M. Y. and Cox, S. F. J. and Percival, P. W. and Brodovitch, J. C.}
}
@article {3518,
	title = {A CONFIGURATION BIAS MONTE-CARLO METHOD FOR WATER},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {19},
	year = {1995},
	note = {ISI Document Delivery No.: QX773Times Cited: 29Cited Reference Count: 24},
	month = {May},
	pages = {7656-7663},
	type = {Article},
	keywords = {CANONICAL ENSEMBLE, CHAIN MOLECULES, CHEMICAL-POTENTIALS, DYNAMICS, SIMULATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QX77300041},
	author = {Shelley, J. C. and Patey, G. N.}
}
@article {3513,
	title = {MU-SR STUDIES OF FREE-RADICALS IN THE GAS-PHASE},
	journal = {Journal of Radioanalytical and Nuclear Chemistry-Articles},
	volume = {190},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QU844Times Cited: 3Cited Reference Count: 22Eotvos Workshops in Science - Nuclear Techniques in Structural ChemistryAUG 31-SEP 04, 1994BUDAPEST, HUNGARYEOTVOS LORAND UNIV, DEPT NUCL CHEM, HUNGARIAN CHEM SOC, ERTHOLD GMBH, HUNGARIAN ACAD SCI, HUNGARIAN US SCI \& TECHNOL JOINT FUND, INT SCI FDN, MINIST CULTURE \& PUBLIC EDUC, HUNGARY, NATL COMM TECHNOL DEV, HUNGARY, PHARE ACCORD},
	month = {Mar},
	pages = {493-503},
	type = {Proceedings Paper},
	abstract = {Muonium (Mu=mu(+)+e(-)) is the bound state of a positive muon and an electron. Since the positive muon has a mass about 1/9 of the proton, Mu can be regarded as an ultra light isotope of hydrogen with unusually large mass ratios (Mu:H:D:T=1/9:1:2:3). The muon spin rotation technique (mu SR) relies on the facts that (1) the muon produced in pion decay, pi(+) {\textendash}> mu(+) nu(mu), is 100\% spin polarized and (2) the positron from muon decay is emitted preferentially along the instantaneous muon spin direction at the time of the muon decay. In transverse field mu SR (TF-mu SR), the precession of the muon spin in muonium substituted radicals is directly observed by detecting decay positrons time differentially. From observed radical frequencies, the hyperfine coupling constants (A(mu)) of C(2)H(4)Mu, C(2)D(4)Mu, (13)C(2)H(4)Mu, C(2)F(4)Mu, and C(2)H(3)FMu are determined. In the longitudinal field avoided level crossing (LF-ALC) technique, one observes the resonant loss of the muon spin polarization caused by the crossing of hyperfine levels at particular magnetic fields. The LF-ALC method together with the information on A(mu) obtained from TF-mu SR allows one to determine the magnitude and sign of the nuclear hyperfine constants at alpha- and beta-positions. Results are compared with hydrogen substituted ethyl-radicals and isotope effects are discussed.},
	keywords = {CHARGE-EXCHANGE, DYNAMICS, LEVEL-CROSSING RESONANCE, muonium, SPECTRA},
	isbn = {0236-5731},
	url = {<Go to ISI>://A1995QU84400038},
	author = {Senba, M. and Arseneau, D. J. and Pan, J. J. and Shelley, M. and Fleming, Donald G.}
}
@article {3528,
	title = {THE THERMAL-REACTION RATE OF MUONIUM WITH METHANE (AND ETHANE) IN THE GAS-PHASE},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {12},
	year = {1995},
	note = {ISI Document Delivery No.: QM507Times Cited: 12Cited Reference Count: 52},
	month = {Mar},
	pages = {4860-4869},
	type = {Article},
	keywords = {ABINITIO, ABSTRACTION, DYNAMICS, FLASH-PHOTOLYSIS, H-2 REVERSIBLE CH4+H, MU+D2, RATE CONSTANTS, REACTION-KINETICS, SURFACES, TRANSITION-STATE THEORY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QM50700015},
	author = {Snooks, R. and Arseneau, D. J. and Fleming, Donald G. and Senba, M. and Pan, J. J. and Shelley, M. and Baer, S.}
}
@article {3196,
	title = {CHARACTERISTICS OF AN INDUCTIVELY-COUPLED ARGON PLASMA OPERATING WITH ORGANIC AEROSOLS .1. SPECTRAL AND SPATIAL OBSERVATIONS},
	journal = {Journal of Analytical Atomic Spectrometry},
	volume = {9},
	number = {12},
	year = {1994},
	note = {ISI Document Delivery No.: PY149Times Cited: 33Cited Reference Count: 27},
	month = {Dec},
	pages = {1311-1322},
	type = {Article},
	abstract = {The effect of solvent and solvent load on the background spectra and visual features obtained from an inductively coupled argon plasma have been recorded. An experimental system for making these measurements is described. The solvents studied were water, methanol and chloroform, at solvent loads corresponding to the maximum and minimum obtainable. The most conspicuous features observed were emission atomic carbon, diatomic carbon and cyanide. A thermal pinch created by the introduction of organic solvents and a recirculation eddy at the base of the torch have been characterized.},
	keywords = {ATOMIC EMISSION-SPECTROMETRY, DROPLETS, DYNAMICS, fluctuations, GAS-FLOW, INDUCTIVELY COUPLED ARGON PLASMA, LOAD, ORGANIC SOLVENT, SAMPLE INTRODUCTION, SOLVENT PLASMA LOAD, THERMAL PINCH},
	isbn = {0267-9477},
	url = {<Go to ISI>://A1994PY14900002},
	author = {Weir, D. G. and Blades, M. W.}
}
@article {2994,
	title = {GROUND-STATE CONFIGURATIONS OF MODEL MOLECULAR CLUSTERS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MU316Times Cited: 24Cited Reference Count: 32},
	month = {Feb},
	pages = {2213-2219},
	type = {Article},
	abstract = {We have determined the ground state configurations of model molecular dipolar clusters using Monte Carlo simulations. Cluster sizes ranged from N=3 to N=20. The molecular models consisted of spherically symmetric hard sphere or Lennard-Jones interactions, as well as dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole interactions. Molecular polarizability was also included in some calculations. We first found the ground state configurations of dipolar hard sphere clusters, and then systematically increased the quadrupole moment and molecular polarizability from zero up to typical values for small molecules. The relevance of our results to real molecular clusters is discussed.},
	keywords = {COMPUTATIONS, DYNAMICS, HYDROGEN-FLUORIDE CLUSTERS, LENNARD-JONES CLUSTERS, LIQUID, MONTE-CARLO, OPTIMIZATION, SIMULATION, STABILITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994MU31600043},
	author = {Clarke, A. S. and Patey, G. N.}
}
@article {2876,
	title = {COMPARISON OF CLASSICAL AND QUANTAL EVOLUTION OF PHASE-SPACE DISTRIBUTION-FUNCTIONS},
	journal = {Physica Scripta},
	volume = {47},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: LM004Times Cited: 24Cited Reference Count: 41},
	month = {Jun},
	pages = {732-739},
	type = {Article},
	abstract = {Classical and quantum dynamics are compared in phase space and at the hydrodynamic level for one dimensional motion. An internal potential is defined as a common object to both classical statistical mechanics and to quantum mechanics. It reduces to the quantum potential in the quantum pure state case, but its presence and roll in determining the dynamics of the system is equally valid for classical flows and quantum mixed states. A numerical example is provided to illustrate the extent of the similarity between both mechanics in a scattering process where classical and quantum transmittances are alike.},
	keywords = {CAUSAL INTERPRETATION, DISSOCIATION, DYNAMICS, MECHANICS, TIMES},
	isbn = {0281-1847},
	url = {<Go to ISI>://A1993LM00400007},
	author = {Muga, J. G. and Sala, R. and Snider, R. F.}
}
@article {2750,
	title = {DIELECTRIC-RELAXATION OF ELECTROLYTE-SOLUTIONS - IS THERE REALLY A KINETIC DIELECTRIC DECREMENT},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: KU222Times Cited: 31Cited Reference Count: 34},
	month = {Mar},
	pages = {4959-4966},
	type = {Article},
	abstract = {The dielectric behavior of model electrolyte solutions is studied by molecular dynamics simulations. For the systems considered, it is found that the zero-frequency dielectric constant depends only on equilibrium properties and that there is no measurable {\textquoteright}{\textquoteright}kinetic dielectric decrement.{\textquoteright}{\textquoteright} A theoretical explanation of the simulation results is presented. It is argued that no kinetic dielectric decrement exists for spherical ions in solvents of arbitrary molecular symmetry.},
	keywords = {AQUEOUS-ELECTROLYTES, COMPUTER-SIMULATION, CONSTANT, DISPERSION, DYNAMICS, ELECTROSTATIC SYSTEMS, friction, MOLECULAR THEORY, PERIODIC BOUNDARY-CONDITIONS, polarization},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KU22200067},
	author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {2749,
	title = {THE FREQUENCY-DEPENDENT CONDUCTIVITY OF ELECTROLYTE-SOLUTIONS},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: LN782Times Cited: 30Cited Reference Count: 25},
	month = {Aug},
	pages = {2083-2094},
	type = {Article},
	abstract = {The frequency dependent conductivity, sigma(omega), of model electrolyte solutions is investigated employing molecular dynamics simulations. Approximate analytical theories are also derived and evaluated. It is found that sigma(omega) is generally not a simple function and that its detailed frequency dependence contains much useful information about the structure and dynamics of ionic solutions. By varying molecular and state parameters such as the dipole moment and moment of inertia of the solvent, the ionic charge, the solution density, etc., we are able to obtain a physical interpretation of the behavior of sigma(omega). For example, very interesting dynamical solvation effects as well as features associated with ion pairs are identified and described.},
	keywords = {COMPUTER-SIMULATION, CONSTANT, DYNAMICS, ELECTROSTATIC SYSTEMS, FLUID, ION, MOLECULAR THEORY, PERIODIC BOUNDARY-CONDITIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LN78200070},
	author = {Chandra, A. and Wei, D. Q. and Patey, G. N.}
}
@article {7145,
	title = {DIELECTRIC-RELAXATION OF LIQUID-MIXTURES},
	journal = {Journal of Chemical Physics},
	volume = {94},
	number = {10},
	year = {1991},
	note = {ISI Document Delivery No.: FL001Times Cited: 15Cited Reference Count: 41},
	month = {May},
	pages = {6785-6794},
	type = {Article},
	abstract = {General expressions in terms of van Hove time correlation functions are given for the wave vector frequency-dependent dielectric function of multicomponent mixtures. The van Hove functions are obtained by applying the Kerr approximation and the dielectric relaxation at zero wave vector is considered in detail. At this level of theory, the frequency-dependent dielectric constant depends upon the self-reorientational correlation times of the various species involved and upon the equilibrium pair correlation functions. It is shown that if the self-correlation times are assumed to be given by the Stokes-Debye relationship, and if the equilibrium direct correlation functions obey certain relatively weak conditions, then for particles of equal size (i.e., the self-correlation times are the same for all species) the dielectric relaxation behavior can be described by a simple Debye formula with a single concentration-dependent relaxation time. This observation is independent of the number of components, of the concentration, and of the molecular dipole moments of the different species present. It may help explain why for some binary mixtures of polar molecules experimental measurements indicate only a single relaxation channel. The exact Kerr result for binary mixtures is expressed explicitly as the sum of two Lorentzians, and some numerical results are given for solutions of dipolar hard spheres of different diameter.},
	keywords = {CONSTANT, DIPOLAR LIQUIDS, DYNAMICS, ELECTROLYTE-SOLUTIONS, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, MOLECULAR LIQUIDS, ORNSTEIN-ZERNIKE EQUATION, SOLVATION, TRANSLATIONAL DIFFUSION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FL00100047},
	author = {Wei, D. Q. and Patey, G. N.}
}
@article {7005,
	title = {ORGANOMETALLIC NITROSYL CHEMISTRY .43. SYNTHESIS AND CHARACTERIZATION OF CHIRAL MOLYBDENUM AND TUNGSTEN NEUTRAL COMPLEXES CONTAINING ETA-2-BENZYL LIGANDS},
	journal = {Organometallics},
	volume = {10},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA275Times Cited: 44Cited Reference Count: 48},
	month = {Aug},
	pages = {2857-2870},
	type = {Article},
	abstract = {{Reaction of Cp{\textquoteright}M(NO)Cl2 (Cp{\textquoteright} = Cp (eta-5-C5H5) or Cp* (eta-5-C5Me5); M = Mo or W) with 2 equiv of p-XylMgCl (p-Xyl = p-MeC6H4CH2) affords the corresponding bis(p-xylyl) complexes in good yields. Subsequent treatment of the Cp{\textquoteright}M(NO)(CH2Ar)2 compounds (CH2Ar = CH2Ph or p-Xyl) with HCl produces the new isolable Cp{\textquoteright}M(NO)(CH2Ar)Cl species. These, in turn, undergo metathesis reactions with RMgCl or R2Mg(dioxane)2 reagents and convert to Cp{\textquoteright}M(NO)(CH2Ar)R (R = CH2SiMe3, CH2CMe3 (Npt), or C6H4CH3 (p-Tol)). All new complexes isolated during this work have been fully characterized by conventional spectroscopic methods. Single-crystal X-ray crystallographic analyses have been performed on two prototypal complexes, namely Cp*Mo(NO)(CH2Ph)Cl and Cp*Mo(NO)(CH2Ph)(CH2SiMe3). Crystal data for Cp*Mo(NO)(CH2Ph)Cl: a = 9.3451 (16) angstrom},
	keywords = {allyl, BARRIERS, BENZYL COMPLEXES, COMPLEXES, CRYSTAL-STRUCTURE, DYNAMICS, ETA-5-C5H5, ISOMERS, MECHANISM, MOLECULAR-STRUCTURE, OXIDE},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1991GA27500061},
	author = {Dryden, N. H. and Legzdins,Peter and Trotter, J. and Yee, V. C.}
}
@article {7005,
	title = {ORGANOMETALLIC NITROSYL CHEMISTRY .43. SYNTHESIS AND CHARACTERIZATION OF CHIRAL MOLYBDENUM AND TUNGSTEN NEUTRAL COMPLEXES CONTAINING ETA-2-BENZYL LIGANDS},
	journal = {Organometallics},
	volume = {10},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA275Times Cited: 44Cited Reference Count: 48},
	month = {Aug},
	pages = {2857-2870},
	type = {Article},
	abstract = {{Reaction of Cp{\textquoteright}M(NO)Cl2 (Cp{\textquoteright} = Cp (eta-5-C5H5) or Cp* (eta-5-C5Me5); M = Mo or W) with 2 equiv of p-XylMgCl (p-Xyl = p-MeC6H4CH2) affords the corresponding bis(p-xylyl) complexes in good yields. Subsequent treatment of the Cp{\textquoteright}M(NO)(CH2Ar)2 compounds (CH2Ar = CH2Ph or p-Xyl) with HCl produces the new isolable Cp{\textquoteright}M(NO)(CH2Ar)Cl species. These, in turn, undergo metathesis reactions with RMgCl or R2Mg(dioxane)2 reagents and convert to Cp{\textquoteright}M(NO)(CH2Ar)R (R = CH2SiMe3, CH2CMe3 (Npt), or C6H4CH3 (p-Tol)). All new complexes isolated during this work have been fully characterized by conventional spectroscopic methods. Single-crystal X-ray crystallographic analyses have been performed on two prototypal complexes, namely Cp*Mo(NO)(CH2Ph)Cl and Cp*Mo(NO)(CH2Ph)(CH2SiMe3). Crystal data for Cp*Mo(NO)(CH2Ph)Cl: a = 9.3451 (16) angstrom},
	keywords = {allyl, BARRIERS, BENZYL COMPLEXES, COMPLEXES, CRYSTAL-STRUCTURE, DYNAMICS, ETA-5-C5H5, ISOMERS, MECHANISM, MOLECULAR-STRUCTURE, OXIDE},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1991GA27500061},
	author = {Dryden, N. H. and Legzdins,Peter and Trotter, J. and Yee, V. C.}
}
