Results 11 to 20 of about 625,356 (326)
Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes. [PDF]
, 2015 Computational chemistry approaches for studying the formation of terpenes/terpenoids in wines are presented, using five particular terpenes/terpenoids (1,8-cineole, α-ylangene, botrydial, rotundone, and the wine lactone), volatile compounds (or their ...
Pemberton, Ryan P +2 more
core +2 more sources
Computational Complexity in Electronic Structure [PDF]
, 2012 In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson +80 more
core +3 more sources
Computational approaches to shed light on molecular mechanisms in biological processes [PDF]
, 2006 Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological ...
Bonati, L +10 more
core +1 more source
Implementation of the Semi Empirical Kinetic Soot Model within Chemistry Tabulation Framework for Efficient Emissions Predictions in Diesel Engines [PDF]
, 2019 Soot prediction for diesel engines is a very important aspect of internal combustion engine emissions research, especially nowadays with very strict emission norms. Computational Fluid Dynamics (CFD) is often used in this research and optimisation of CFD
Gavaises, M. +6 more
core +1 more source
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. [PDF]
, 2015 BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
Baitaluk, Michael +5 more
core +1 more source
The density matrix renormalization group for ab initio quantum chemistry [PDF]
, 2014 During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full ...
Van Neck, Dimitri, Wouters, Sebastian
core +2 more sources
, 2020 In the first part of this study (Paper I), we introduced the systematic improvement probability (SIP) as a tool to assess the level of improvement on absolute errors to be expected when switching between two computational chemistry methods.
Pernot, Pascal, Savin, Andreas
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Convection and chemistry effects in CVD: A 3-D analysis for silicon deposition [PDF]
, 1989 The computational fluid dynamics code FLUENT has been adopted to simulate the entire rectangular-channel-like (3-D) geometry of an experimental CVD reactor designed for Si deposition.
Chait, A. +3 more
core +3 more sources