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RNA processing kinase inhibitors and epigenetic inhibitors in combination with oncology drugs or investigational agents in multi-cell type patient-derived tumor cell line spheroids. [PDF]
Cancer Chemother PharmacolTeicher BA +7 more
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Characterization of <i>Enterobacter cloacae complex</i> clinical isolates: comparative genomics and the role of the efflux pump AcrAB-TolC over-expression and NDM-1 production. [PDF]
Front Cell Infect MicrobiolJiang N, Pu F, Wang W, Wang D, He J.
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Optimization of Culture Media for Human Umbilical Cord-Derived Mesenchymal Stem Cell Production. [PDF]
Stem Cells IntChu W +11 more
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Multireference explicitly correlated F12 theories
Molecular Physics, 2013We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size ...
Toru Shiozaki, Hans-Joachim Werner
exaly +2 more sources
A simple and efficient CCSD(T)-F12 approximation
Journal of Chemical Physics, 2007A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set ...
Thomas B Adler +2 more
exaly +3 more sources
General orbital invariant MP2-F12 theory
The Journal of Chemical Physics, 2007A general form of orbital invariant explicitly correlated second-order closed-shell Møller-Plesset perturbation theory (MP2-F12) is derived, and compact working equations are presented. Many-electron integrals are avoided by resolution of the identity (RI) approximations using the complementary auxiliary basis set approach.
Werner, HJ, Adler, TB, Manby, FR
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Journal of Chemical Theory and Computation, 2012
In this work, we apply the recently proposed MP2 correction to incremental energies within the domain-specific basis set approach to incrementally expanded CCSD(T)(F12) energies. The approach is tested for a set of 27 molecules with different electronic structures including water clusters, aqua complexes, aliphatic hydrocarbons, alkenes, alkynes ...
Joachim, Friedrich, Katarzyna, Walczak
openaire +2 more sources
In this work, we apply the recently proposed MP2 correction to incremental energies within the domain-specific basis set approach to incrementally expanded CCSD(T)(F12) energies. The approach is tested for a set of 27 molecules with different electronic structures including water clusters, aqua complexes, aliphatic hydrocarbons, alkenes, alkynes ...
Joachim, Friedrich, Katarzyna, Walczak
openaire +2 more sources