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English Journal

Data Driven, Predictive Molecular Dynamics for Nanoscale Flow Simulations under Uncertainty.

Angelikopoulos P, Papadimitriou C, Koumoutsakos P.SourceChair of Computational Science, ETH Zürich , Clausiusstrasse 33, CH-8092, Zürich, Switzerland.
The journal of physical chemistry. B.J Phys Chem B.2013 Nov 27;117(47):14808-16. doi: 10.1021/jp4084713. Epub 2013 Nov 14.
For over five decades, molecular dynamics (MD) simulations have helped to elucidate critical mechanisms in a broad range of physiological systems and technological innovations. MD simulations are synergetic with experiments, relying on measurements to calibrate their parameters and probing "what if
PMID 24161163

Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N2O.

Li J, Varandas AJ.SourceDepartamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
The journal of physical chemistry. A.J Phys Chem A.2012 May 10;116(18):4646-56. doi: 10.1021/jp302173h. Epub 2012 Apr 27.
A global accurate double-many-body expansion potential-energy surface is reported for the electronic ground state of N(2)O. The new form is shown to accurately mimic the ab-initio points calculated at the multireference configuration interaction level using the aug-cc-pVTZ basis set and the full-val
PMID 22494780

H-bonded clusters in the trimethylamine/water system: a matrix isolation and computational study.

Rozenberg M, Loewenschuss A, Nielsen CJ.SourceInstitute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
The journal of physical chemistry. A.J Phys Chem A.2012 Apr 26;116(16):4089-96. doi: 10.1021/jp3020035. Epub 2012 Apr 17.
The environmentally important interaction products of trimethylamine (TMA) and water molecules have been observed by Matrix Isolation Fourier Transform Infrared Spectroscopy (MIS-FTIR). Infrared spectra of solid argon matrix layers, in which both TMA and H(2)O molecules were entrapped as impurities,
PMID 22489577

Refractive Index along the Molecular Long Axis of an Orthorhombic Thiophene/Phenylene Co-oligomer Crystal

Yamao Takeshi,Yamamoto Kazunori,Inoue Takeshi [他],Okuda Yuki,Taniguchi Yuki,Hotta Shu
Jpn J Appl Phys 48(4), 04C174-04C174-4, 2009-04-25
… These experimental indices were compared to the semiempirically calculated ones, in qualitatively good agreement with them. …
NAID 150000052176

神野有生,鯉渕幸生,磯部雅彦
土木学会論文集B2(海岸工学) 65(1), 1456-1460, 2009
… In this study, 4 practical attenuation coefficients are analyzed and semiempirically modeled, based on the Monte Carlo radiative transfer simulations under idealized optical conditions. …
NAID 130004956289

Theoretical Studies of Decomposition Reactions of Dioxetane, Dioxetanone, and Related Species. CT Induced Luminescence Mechanism Revisited.

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Bulletin of the Chemical Society of Japan 72(2), 213-225, 1999
… The ionization potentials of monoanions of phenol, indole and luciferins were calculated semiempirically in order to estimate the CT excitation energies from these species to the O–O antibonding orbital. …
NAID 130004150274