Search Results - "Jaffe, Richard L"

Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes by Werder, Thomas, Walther, Jens H, Jaffe, Richard L, Halicioglu, Timur, Noca, Flavio, Koumoutsakos, Petros

“…We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles,…”
Get full text

Quantum Chemistry Study of Fullerene and Carbon Nanotube Fluorination by Jaffe, Richard L

“…The reaction of fullerenes and carbon nanotubes with molecular fluorine has been studied using B3LYP calculations. The nanotube substrates are represented by…”
Get full text

Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures by Sharma, Maitreyee P, Jaffe, Richard L, Panesi, Marco

“…This paper studies the thermochemistry and electronic structure of small carbon clusters and hydrocarbons, which are major constituents of pyrolysis gases…”
Get full text

Comprehensive Study of HCN: Potential Energy Surfaces, State-to-State Kinetics, and Master Equation Analysis by Priyadarshini, Maitreyee Sharma, Jo, Sung Min, Venturi, Simone, Schwenke, David W., Jaffe, Richard L., Panesi, Marco

“…Understanding the kinetics of the HCN system is critical to several disciplines in science and engineering, including interstellar chemistry, atmospheric…”
Get full text

Low-Dielectric, Nanoporous Organosilicate Films Prepared via Inorganic/Organic Polymer Hybrid Templates by Nguyen, Cattien V, Carter, Kenneth R, Hawker, Craig J, Hedrick, James L, Jaffe, Richard L, Miller, Robert D, Remenar, Julius F, Rhee, Hee-Woo, Rice, Philip M, Toney, Michael F, Trollsås, Mikael, Yoon, Do Y

“…Dielectric insulator materials containing nanometer-scale closed-cell pores with low dielectric constants (k < 2.2), good mechanical properties, and high…”
Get full text

Assessment and management of agitation in psychiatry: Expert consensus by Garriga, Marina, Pacchiarotti, Isabella, Kasper, Siegfried, Zeller, Scott L., Allen, Michael H., Vázquez, Gustavo, Baldaçara, Leonardo, San, Luis, McAllister-Williams, R. Hamish, Fountoulakis, Konstantinos N., Courtet, Philippe, Naber, Dieter, Chan, Esther W., Fagiolini, Andrea, Möller, Hans Jürgen, Grunze, Heinz, Llorca, Pierre Michel, Jaffe, Richard L., Yatham, Lakshmi N., Hidalgo-Mazzei, Diego, Passamar, Marc, Messer, Thomas, Bernardo, Miquel, Vieta, Eduard

“…Background Psychomotor agitation is associated with different psychiatric conditions and represents an important issue in psychiatry. Current recommendations…”
Get full text

ECT in the Treatment of a Patient With Catatonia: Consent and Complications by Zisselman, Marc H., Jaffe, Richard L.

“…AbstractAcute catatonia in an adolescent or young adult can present complex clinical challenges. Prominent issues include those involving diagnosis, timely and…”
Get full text

Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments by Smith, Grant D, Yoon, Do Y, Jaffe, Richard L, Colby, Ralph H, Krishnamoorti, Ramanan, Fetters, Lewis J

“…An ensemble of H(CH2OCH2)12H chains has been studied by molecular dynamics simulations as both melt chains and unperturbed phantom chains as a model system to…”
Get full text

A Density Functional Theory Study of the Structure and Energetics of Zincate Complexes by Smith, Grant D, Bell, Richard, Borodin, Oleg, Jaffe, Richard L

“…We have conducted a density functional theory (DFT) investigation of zincate species. The accuracy of the DFT/B3LYP method and the adequacy of the atomic basis…”
Get full text

Theoretical Calculation of Jet Fuel Thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods by Zehe, Michael J, Jaffe, Richard L

“…High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase tetrahydrodicyclopentadiene (THDCPD), a principal component of…”
Get full text

Conformations of 1,2-Dimethoxyethane in the Gas and Liquid Phases from Molecular Dynamics Simulations by Smith, Grant D, Jaffe, Richard L, Yoon, Do Y

Get full text

Conformational Characteristics of Poly(tetrafluoroethylene) Chains Based upon ab Initio Electronic Structure Calculations on Model Molecules by Smith, Grant D, Jaffe, Richard L, Yoon, Do Y

Get full text

Surface and Thin Film Characteristics of Poly(tetrafluoroethylene) Melts from Molecular Dynamics Simulations by Lee, Sanghun, Chang, Jaeeon, Jaffe, Richard L, Yoon, Do Y

“…The surface characteristics of thin films of poly(tetrafluoroethylene) (PTFE) melts were investigated by molecular dynamics simulations, employing the recent…”
Get full text

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study by Smith, Grant D, Ayyagari, Chakravarthy, Jaffe, Richard L, Pekny, Matthew, Bernarbo, Aaron

“…We report on the relative conformer energies and rotational energy barriers for meso and racemic 2,4-diphenylpentane (DPP) from ab initio electronic structure…”
Get full text

Conformations and order in atactic poly(vinyl chloride) melts from molecular dynamics simulations by Smith, Grant D, Jaffe, Richard L, Yoon, Do Y

“…Molecular dynamics simulations of atactic poly(vinyl chloride) (PVC) melts at 450 and 600K were performed including individual hydrogens and utilizing an ab…”
Get full text

Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules by Smith, Grant D, Jaffe, Richard L, Yoon, Do Y

Get full text

Conformational Characteristics of Dimethoxymethane Based upon ab Initio Electronic Structure Calculations by Smith, Grant D, Jaffe, Richard L, Yoon, Do Y

Get full text

Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces by Venturi, S, Jaffe, R. L, Panesi, M

“…This work introduces a novel methodology for the quantification of uncertainties associated with potential energy surfaces (PESs) computed from…”
Get full text

Coarse-grain cross sections for rovibrational excitation and dissociation of the N2-N system by Torres, Erik, Jaffe, Richard L., Schwenke, David, Magin, Thierry E.

“…We present a method to generate analytical coarse-grain cross sections for internal energy excitation and dissociation of nitrogen and apply it to the NASA…”
Get full text

Coarse-grain cross sections for rovibrational excitation and dissociation of the N 2 - N system by Torres, Erik, Jaffe, Richard L., Schwenke, David, Magin, Thierry E.

Get full text