Results 41 to 50 of about 23,057 (226)
Advanced Science, EarlyView.Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin +8 more
wiley +1 more source
Second-order Moller-Plesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linear-scaling divide-and-conquer method [PDF]
, 2015 In 2005, Surjan showed two explicit formulas for evaluating the second-order Moller-Plesset perturbation (MP2) energy as a functional of the Hartree-Fock density matrix D (Chem Phys Lett 406: 318, 2005), which are referred to as the Delta E-MP2[D ...
Kobayashi, Masato +3 more
core +1 more source
Basal Plane Graphene Coated Zn Powder for High Performance Aqueous Zn Metal Batteries
Advanced Science, EarlyView.A mechanofusion‐driven dry coating forms a hydrophobic graphene shell on Zn powder, stabilizing the electrode‐electrolyte interface. This basal‐plane‐rich protective layer modifies the Zn2+ solvation environment and promotes preferential growth along the (002) plane, suppressing dendrite and parasitic reactions.
Dongju Kim +8 more
wiley +1 more source
G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)
, 2016 G4(MP2)-6X is developed as a composite procedure with a cost comparable to that of G4(MP2) but performance approaching that of G4. The new procedure is a variant of G4(MP2) that employs BMK/6-31+G(2df,p) geometries and has six additional scaling factors ...
Bun Chan (125395) +2 more
core +1 more source
MP2[V] − A Simple Approximation to Second-Order Møller−Plesset Perturbation Theory [PDF]
, 2015 : We propose a simplified variant of the dual-basis MP2[K] scheme [J. Chem. Phys. 2011,134, 081103] that bootstraps a small-basis MP2 result to a large-basis one.
Peter M. W. Gill +5 more
core +1 more source
Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.
PLoS ONE, 2014 The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the ...
Anders S Christensen +3 more
doaj +1 more source
Mapping Embryonic Mouse Lung Development Using Enhanced Spatial Transcriptomics
Advanced Science, EarlyView.The mammalian lung contains ∼50 cell types arranged along the airway epithelium. Here, deterministic barcoding sequencing (DBiT‐seq) is optimized to nearly double transcript recovery, enabling highly sensitive spatial mapping of the embryonic mouse lung.
Pengfei Zhang +5 more
wiley +1 more source
Entwicklung und Implementierung schneller MP2-R12Methoden [PDF]
, 2007 Diese Arbeit dokumentiert die Entwicklung und effiziente Implementierung der MP2-R12- und RI-MP2-R12-Methoden in die Programmpakete SORE und TURBOMOLE.
Glöß, Andreas
core +1 more source
, 2020 Tujuan utama seorang pelayan anak dalam pelayanan adalah membawa anak-anak mengenal Kristus dan menolong mereka memiliki hubungan dengan-Nya agar mereka bertumbuh dewasa secara rohani. Dalam menolong anak untuk bertumbuh secara rohani merupakan tugas yang beragam, dan semua itu tidak bisa dilakukan di sekolah minggu.
openaire +2 more sources
Advanced Science, EarlyView.Coexisting DCIS and IDC samples are profiled using spatial transcriptomics, single‐cell RNA sequencing, and single‐cell DNA sequencing. Integrative multi‐omics analysis reveals distinct malignant epithelial and microenvironmental features between DCIS and IDC, which are further validated using Xenium and multiplex immunohistochemistry.
Ning Zhang +18 more
wiley +1 more source