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DiscoveryLink: A system for integrated access to life sciences data sources
DiscoveryLink provides users with a virtual database to which they can pose arbitrarily complex queries, even though the actual data needed to answer the query may originate from several different sources, and none of those sources, by itself, is capable of answering the query. Expand
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Measurements and calculations of the hyperpolarizabilities of atoms and small molecules in the gas phase
Much of the impetus for the study of the nonlinear optical properties of molecules comes from the search for materials with nonlinear properties suitable for the construction of practical devices forExpand
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The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
A single and double excitation coupled cluster (CCSD) method restricted to closed‐shell single configuration reference functions is described in explicit detail. Some significant simplificationsExpand
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Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.
The increasing availability of high-quality experimental data and first-principles calculations creates opportunities for developing more accurate empirical force fields for simulation of proteins.Expand
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The reaction mechanism for the organocatalytic ring-opening polymerization of l-lactide using a guanidine-based catalyst: hydrogen-bonded or covalently bound?
We have investigated two alternative mechanisms for the ring-opening polymerization of l-lactide using a guanidine-based catalyst, the first involving acetyl transfer to the catalyst, and the secondExpand
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Alchemical prediction of hydration free energies for SAMPL
We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done. Expand
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Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride
Methods for the determination of the frequency dependent hyperpolarizabilities, β(−2ω;ω,ω), β(−ω;ω,0), and β(0;ω,−ω) at the self‐consistent field (SCF) level of theory are discussed and compared. TwoExpand
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Organocatalytic depolymerization of poly(ethylene terephthalate)
We describe the organocatalytic depolymerization of poly(ethylene terephthalate) (PET), using a commercially available guanidine catalyst, 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD). Postconsumer PETExpand
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Problems in the comparison of theoretical and experimental hyperpolarizabilities
Frequently it is useful to compare experimental values of the hyperpolarizabilities β and γ with calculated values. It is also often helpful to compare experimental values of β obtained fromExpand
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Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.
We have developed the IPolQ method for fitting nonpolarizable point charges to implicitly represent the energy of polarization for systems in pure water. The method involves iterative cycles ofExpand
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