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Articles 31 - 43 of 43
Full-Text Articles in Physical Sciences and Mathematics
Nh3 Adsorption On The Brönsted And Lewis Acid Sites Of V2O5 (010): A Periodic Density Functional Study, X. Yin, H. Han, I. Gunji, A. Endou, Salai Ammal, M. Kubo, A. Miyamoto
Nh3 Adsorption On The Brönsted And Lewis Acid Sites Of V2O5 (010): A Periodic Density Functional Study, X. Yin, H. Han, I. Gunji, A. Endou, Salai Ammal, M. Kubo, A. Miyamoto
Salai C. Ammal
No abstract provided.
Nature Of PtN/Tio2 (110) Interface Under Water-Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, Salai Ammal, Andreas Heyden
Nature Of PtN/Tio2 (110) Interface Under Water-Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Analytical Models For Atomic Friction, Yalin Dong, Ajay Vadakkepatt, Ashlie Martini
Analytical Models For Atomic Friction, Yalin Dong, Ajay Vadakkepatt, Ashlie Martini
Dr. Yalin Dong
In this methods article, we describe application of Prandtl–Tomlinson models and their extensions to interpret dry atomic-scale friction. The goal is to provide a practical overview of how to use these models to study frictional phenomena. We begin with the fundamental equations and build on them step-by-step—from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. The intention is to bridge the gap between theoretical analysis, numerical implementation, and predicted physical phenomena. In the process, we provide an introductory manual with example computer programs …
Sucralose Destabilization Of Protein Structure, Christina M. Othon
Sucralose Destabilization Of Protein Structure, Christina M. Othon
Christina M Othon
Sucralose is a commonly employed artificial sweetener that behaves very differently than its natural disaccharide counterpart, sucrose, in terms of its interaction with biomolecules. The presence of sucralose in solution is found to destabilize the native structure of two model protein systems: the globular protein bovine serum albumin and an enzyme staphylococcal nuclease. The melting temperature of these proteins decreases as a linear function of sucralose concentration. We correlate this destabilization to the increased polarity of the molecule. The strongly polar nature is manifested as a large dielectric friction exerted on the excited-state rotational diffusion of tryptophan using time-resolved fluorescence …
Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields
Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields
Berhane Temelso
MP2 describes hydrogen-bonded systems well, yet a higher-order electron correlation correction in the form of a CCSD(T) calculation is usually necessary to achieve benchmark quality energies. We evaluated the importance and reliability of small basis set CCSD(T) corrections to MP2(δCCSD(T)) both on the binding (ΔE) and relative (ΔΔE) MP2 energies for a large number of systems including four water dimer stationary points and 57 other clusters up to undecamers, (H2O)11. By comparing the MP2 energies with CCSD(T) and the explicitly correlated MP2-F12 energies with variants of CCSD(T)-F12 using different basis sets, we were able to establish that the correction to …
Science Classics, Mark Masthay
Science Classics, Mark Masthay
Mark Masthay
An essay on the impact of the works in the Imprints and Impressions: Milestones in Human Progress, an exhibition of rare books from the collection of Stuart Rose. Exhibition was held Sept. 29-Nov. 9, 2014, at the University of Dayton.
A Comparative Study Of The Oxidation Characteristics Of Two Gasoline Fuels And An N-Heptane/Iso-Octane Surrogate Mixture, Tamour Javed, Ehson F. Nasir, Et-Touhami Es-Sebbar, Aamir Farooq
A Comparative Study Of The Oxidation Characteristics Of Two Gasoline Fuels And An N-Heptane/Iso-Octane Surrogate Mixture, Tamour Javed, Ehson F. Nasir, Et-Touhami Es-Sebbar, Aamir Farooq
Dr. Et-touhami Es-sebbar
Ignition delay times and CO, H2O, OH and CO2 time-histories were measured behind reflected shock waves for two FACE (Fuels for Advanced Combustion Engines) gasolines and one PRF (Primary Reference Fuel) blend. The FACE gasolines chosen for this work are primarily paraffinic and have the same octane rating (∼RON = 84) as the PRF blend, but contain varying amounts of iso- and n-paraffins. Species time-histories and ignition delay times were measured using laser absorption methods over a temperature range of 1350–1550 K and pressures near 2 atm. Measured species time-histories and ignition delay times of the PRF blend and the …
Real-Time Mri-Guided Catheter Tracking Using Hyperpolarized Silicon Particles, Nicholas Whiting, Jingzhe Hu, Jay V. Shah, Maja C. Cassidy, Erik Cressman, Niki Zacharias Millward, David G. Menter, Charles M. Marcus, Pratip K. Bhattacharya
Real-Time Mri-Guided Catheter Tracking Using Hyperpolarized Silicon Particles, Nicholas Whiting, Jingzhe Hu, Jay V. Shah, Maja C. Cassidy, Erik Cressman, Niki Zacharias Millward, David G. Menter, Charles M. Marcus, Pratip K. Bhattacharya
Nicholas Whiting
Computational Estimation Of Pka Values, Paul Seybold, George Shields
Computational Estimation Of Pka Values, Paul Seybold, George Shields
Berhane Temelso
The pKa of a compound is one of its most important properties as it defines the specific molecular forms that will prevail under different pH conditions. Accordingly, accurate means for computational estimation of this property are of particular interest. Two main techniques for this purpose have emerged: (1) a first principles approach that relies on basic physical concepts and requires high computational resources, but is independent of experimental input and (2) a linear free energy or quantitative structure–activity relationship (QSAR) approach that combines molecular structural and energetic descriptors with available experimental pKa data to reduce computational demand and yield good …
Zespół Energii Odnawialnej I Zrównoważonego Rozwoju (Eozr), Wojciech M. Budzianowski
Zespół Energii Odnawialnej I Zrównoważonego Rozwoju (Eozr), Wojciech M. Budzianowski
Wojciech Budzianowski
No abstract provided.
Spin-Exchange Optical Pumping At High Xenon Densities And Laser Fluxes: Principles And Practice, Boyd M. Goodson, Nicholas Whiting, Hayley Newton, Jason G. Skinner, Kaili Ranta, Panayiotis Nikolaou, Michael J. Barlow, Eduard Y. Chekmenev
Spin-Exchange Optical Pumping At High Xenon Densities And Laser Fluxes: Principles And Practice, Boyd M. Goodson, Nicholas Whiting, Hayley Newton, Jason G. Skinner, Kaili Ranta, Panayiotis Nikolaou, Michael J. Barlow, Eduard Y. Chekmenev
Nicholas Whiting
Hyperpolarization Methods For Mrs, Boyd M. Goodson, Nicholas Whiting, Aaron M. Coffey, Panayiotis Nikolaou, Fan Shi, Brogan M. Gust, Maxwell E. Gemeinhardt, Roman Shchepin, Jason G. Skinner, Jonathan R. Birchall, Michael J. Barlow, Eduard Y. Chekmenev
Hyperpolarization Methods For Mrs, Boyd M. Goodson, Nicholas Whiting, Aaron M. Coffey, Panayiotis Nikolaou, Fan Shi, Brogan M. Gust, Maxwell E. Gemeinhardt, Roman Shchepin, Jason G. Skinner, Jonathan R. Birchall, Michael J. Barlow, Eduard Y. Chekmenev
Nicholas Whiting
Photodissociation Of Bulk Nitrobenzene At 250, 266, And 280 Nm Using A Picosecond Laser.Pdf, Chakree Tanjaroon, Christopher J. Lue, Scott Reeve, Susan D. Allen, J. Bruce Johnson
Photodissociation Of Bulk Nitrobenzene At 250, 266, And 280 Nm Using A Picosecond Laser.Pdf, Chakree Tanjaroon, Christopher J. Lue, Scott Reeve, Susan D. Allen, J. Bruce Johnson
Scott Reeve
No abstract provided.