Search Results - "Furlani, Thomas R."

Comparison of the performance of exact-exchange-based density functional methods by Liu, Fenglai, Proynov, Emil, Yu, Jian-Guo, Furlani, Thomas R, Kong, Jing

“…How to describe nondynamic electron correlation is still a major challenge to density functional theory (DFT). Recent models designed particularly for this…”
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Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin by Freindorf, Marek, Shao, Yihan, Kong, Jing, Furlani, Thomas R.

“…Combined QM/MM calculations of the active-site of cytochrome P450cam have been performed before and after the binding of P450cam to putidaredoxin. The…”
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Combined X-ray Diffraction and Density Functional Study of [Ni(NO)(η5-Cp)] in the Ground and Light-Induced Metastable States by Fomitchev, Dmitry V, Furlani, Thomas R, Coppens, Philip

“…The crystal structure of [Ni(NO)(η5-Cp*)] in the light-induced metastable state was determined by X-ray diffraction at 25 K of a crystal with a 47%…”
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Open XDMoD: A Tool for the Comprehensive Management of High-Performance Computing Resources by Palmer, Jeffrey T., Yearke, Thomas, Rathsam, Ryan, Innus, Martins, Cornelius, Cynthia D., Browne, James C., Barth, William L., Evans, Richard T., Gallo, Steven M., Furlani, Thomas R., Jones, Matthew D., DeLeon, Robert L., White, Joseph P., Simakov, Nikolay, Patra, Abani K., Sperhac, Jeanette

“…Open XDMoD is an open source tool designed to facilitate the management of high-performance computing (HPC) systems. The Open XDMoD portal provides a rich set…”
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A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation by Liu, Fenglai, Gan, Zhengting, Shao, Yihan, Hsu, Chao-Ping, Dreuw, Andreas, Head-Gordon, Martin, Miller, Benjamin T., Brooks, Bernard R., Yu, Jian-Guo, Furlani, Thomas R., Kong, Jing

“…We derived the analytic gradient for the excitation energies from a time-dependent density functional theory calculation within the Tamm-Dancoff approximation…”
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Towards Performant Workflows, Monitoring and Measuring by Sperhac, Jeanette, DeLeon, Robert L., White, Joseph P., Jones, Matthew, Bruno, Andrew E., Ivey, Renette Jones, Furlani, Thomas R., Bard, Jonathan E., Chaudhary, Vipin

“…As part of the U.S. National Science Foundation (NSF) funded XD Metrics Service project, we are developing tools and techniques for the audit and analysis of…”
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Migration of a Proton as a Function of Solvation within {ROH} n {H2O}H+ Cluster Ions:  Experiment and Theory by Lyktey, Michael M. Y, DeLeon, Robert L, Shores, Kevin S, Furlani, Thomas R, Garvey, James F

“…Metastable and collision-induced decompositions of mass-selected {ROH} n {H2O}H+ cluster ions (where R ≡ CH3 − , CH3CH2 − , CH3CH2CH2 − , and (CH3)2CH − ) were…”
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Application kernels: HPC resources performance monitoring and variance analysis by Simakov, Nikolay A., White, Joseph P., DeLeon, Robert L., Ghadersohi, Amin, Furlani, Thomas R., Jones, Matthew D., Gallo, Steven M., Patra, Abani K.

“…Summary Application kernels are computationally lightweight benchmarks or applications run repeatedly on high performance computing (HPC) clusters in order to…”
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Performance metrics and auditing framework using application kernels for high-performance computer systems by Furlani, Thomas R., Jones, Matthew D., Gallo, Steven M., Bruno, Andrew E., Lu, Charng-Da, Ghadersohi, Amin, Gentner, Ryan J., Patra, Abani, DeLeon, Robert L., von Laszewski, Gregor, Wang, Fugang, Zimmerman, Ann

“…SUMMARYThis paper describes XSEDE Metrics on Demand, a comprehensive auditing framework for use by high‐performance computing centers, which provides metrics…”
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Reactions within Fluorobenzene–Ammonia Heterocluster Ions: Experiment and Theory by Butterworth, Kristin, Chiang, Chi-Tung, Cunningham, Brian, Freindorf, Marek, Furlani, Thomas R, DeLeon, Robert L, Garvey, James F

“…Reactions occurring within gas phase fluorobenenze–ammonia heterocluster cations (FC6H5–(NH3) n=1–4) have been studied through the use of a triple quadrupole…”
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Structure, bonding and reactions within protonated acetone–methanol cluster ions by Chiang, Chi-Tung, Freindorf, Marek, Furlani, Thomas R., DeLeon, Robert L., Garvey, James F.

“…[Display omitted] ► Structure and bonding change as a function of the number of acetones. ► Proton affinity is not a sufficient factor to determine the…”
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Comprehensive, open-source resource usage measurement and analysis for HPC systems by Browne, James C., DeLeon, Robert L., Patra, Abani K., Barth, William L., Hammond, John, Jones, Matthew D., Furlani, Thomas R., Schneider, Barry I., Gallo, Steven M., Ghadersohi, Amin, Gentner, Ryan J., Palmer, Jeffrey T., Simakov, Nikolay, Innus, Martins, Bruno, Andrew E., White, Joseph P., Cornelius, Cynthia D., Yearke, Thomas, Marcus, Kyle, von Laszewski, Gregor, Wang, Fugang

“…SUMMARY The important role high‐performance computing (HPC) resources play in science and engineering research, coupled with its high cost (capital, power and…”
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Analysis of XDMoD/SUPReMM Data Using Machine Learning Techniques by Gallo, Steven M., White, Joseph P., DeLeon, Robert L., Furlani, Thomas R., Ngo, Helen, Patra, Abani K., Jones, Matthew D., Palmer, Jeffrey T., Simakov, Nikolay, Sperhac, Jeanette M., Innus, Martins, Yearke, Thomas, Rathsam, Ryan

“…Machine learning techniques were applied to job accounting and performance data for application classification. Job data were accumulated using the XDMoD…”
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Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with αvβ3 Integrin by Freindorf, Marek, Furlani, Thomas R., Kong, Jing, Cody, Vivian, Davis, Faith B., Davis, Paul J.

“…Recent biochemical studies have identified a cell surface receptor for thyroid and steroid hormones that bind near the arginine-glycine-aspartate (RGD)…”
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Peer Comparison of XSEDE and NCAR Publication Data by von Laszewski, Gregor, Fugang Wang, Fox, Geoffrey C., Hart, David L., Furlani, Thomas R., DeLeon, Robert L., Gallo, Steven M.

“…We present a framework that compares the publication impact based on a comprehensive peer analysis of papers produced by scientists using XSEDE and NCAR…”
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Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation by Shores, Kevin S, Charlebois, Jay P, Chiang, Chi-Tung, DeLeon, Robert L, Freindorf, Marek, Furlani, Thomas R, Garvey, James F

“…The reactivity of p-difluorobenzene/methanol cluster ions has been investigated by using triple quadrupole mass spectrometry and DFT calculations. The present…”
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Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G/AMBER potential by Freindorf, Marek, Shao, Yihan, Furlani, Thomas R., Kong, Jing

“…A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of…”
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Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels−Alder Reactions in Aqueous Solution by Furlani, Thomas R, Gao, Jiali

“…Using a combined quantum mechanical and molecular mechanical (QM/MM) potential, we have carried out Monte Carlo simulations to investigate the hydrophobic and…”
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Spin-orbit coupling in biradicals. Ab initio MCSCF calculations on trimethylene and the methyl-methyl radical pair by Carlacci, Louis, Doubleday, Charles, Furlani, Thomas R, King, Harry F, McIver, James W

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Parallelization of SCF calculations within Q-Chem by Furlani, Thomas R., Kong, Jing, Gill, Peter M.W.

“…We have incorporated MPI based parallelism with dynamic load balance into the Hartree–Fock and DFT modules of Q-Chem. A series of benchmark calculations…”
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