Results 71 to 80 of about 23,057 (226)
, 2019 In the present study, we have devised the G4(MP2)-XK composite method that covers species with up to fifth-row main-group elements (i.e., up to Rn). This new protocol is based on the previously published G4(MP2)-6X method, which has a general accuracy ...
Bun Chan (125395) +5 more
core +2 more sources
Reproduction of experimental data for stacked caffeine dimers using various computational methods
Scientific ReportsReliable description of stacking interaction of aromatic molecules is important for the understanding structure, stability, and functions of biopolymers.
Maria Patricia Sanchez Gutierrez +4 more
doaj +1 more source
International Journal of Circuit Theory and Applications, EarlyView.A co‐designed implicit‐reset phase‐frequency detector (PFD) and nonlinear amplifier‐assisted charge pump (CP) achieve dead zone‐free operation from 10 MHz to 4.7 GHz with < 0.5% current mismatch without calibration, enabling −80 dBc of reference spur and 0.50 ps of RMS jitter in a 180 nm of CMOS PLL.
A. Ghaemnia +3 more
wiley +1 more source
Relativistic Cholesky-decomposed density matrix MP2 [PDF]
, 2019 In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order Møller-Plesset perturbation theory (MP2) energies.
Repisky, Michal +5 more
core +1 more source
Acidity of HOCH, HSCN, HNCO, HNCS: a treatment from the viewpoint of ab initio approach [PDF]
Journal of the Serbian Chemical Society, 2005 The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions [OCN]-, [SCN]- have been investigated ab initio at the RHF/6-31G(d), RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
ALEXEI N. PANKRATOV, SERGEI S. KHMELEV
doaj
MP2 - Mathe/Plus/Praxis: Strategien zur Vorbeugung gegen Studienabbruch
Zeitschrift für Hochschulentwicklung, 2014 Die Grundlagenfächer, und dabei insbesondere die Mathematik, stellen in den Ingenieurwissenschaften für eine große Gruppe von Studierenden eine scheinbar unüberwindliche Hürde dar. Im Projekt MP2 – Mathe/Plus/Praxis wurden an der Fakultät für Mathematik
Herold Dehling +4 more
doaj +1 more source
Land Degradation &Development, EarlyView.ABSTRACT Microplastics (MPs) are increasingly recognized as soil contaminants, yet their time‐dependent associations with dissolved organic matter characteristics, redox behavior, biochemical constituents, and biofilm‐associated responses are often investigated separately.
Asli Baysal +3 more
wiley +1 more source
MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?
, 2022 We have investigated the title question for the W4-08 thermochemical benchmark using l-saturated truncations of a large reference (REF) basis set, as well as for standard F12-optimized basis sets.
Jan M. L. Martin (8567502) +1 more
core +1 more source
A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase
Molecules, 2011 Saccharopine reductase from Magnaporthe grisea, an NADPH-containing enzyme in the α-aminoadipate pathway, catalyses the formation of saccharopine, a precursor to L-lysine, from the substrates glutamate and α-aminoadipate-δ-semialdehyde.
James W. Gauld +2 more
doaj +1 more source
Extinction Debt Paid Off: The Demise of the European Polecat (Mustela putorius) in NE Iberia
Integrative Zoology, EarlyView.We studied a vanishing polecat population for a decade, until its ultimate demise, using camera trap and roadkill data, landscape descriptors and dietary and toxicological analyses.Polecat favoured farmland and avoided forests and water bodies occupied by the invasive American mink.
Salvador Salvador +4 more
wiley +1 more source