Results 111 to 120 of about 23,057 (226)
New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems
, 2016 Spin-component scaled second-order Møller–Plesset perturbation theory (SCS-MP2) energy calculations, which independently scale the opposite- and same-spin components of the MP2 correlation energy, are known to consistently provide improved interaction ...
Ekaterina I. Izgorodina (1538968) +1 more
core +1 more source
Química Nova, 2008 The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes +4 more
doaj +1 more source
, 2020 Dalam menghadapi dunia anak-anak khususnya dalam sekolah minggu ada banyak hal yang menjadi tantangan yang dihadapi oleh para guru sekolah minggu dalam memberitakan firman kepada anak karena anak lebih fokus kepada teman dan orang yang ada disekitanya tidak fokus pada apa yang guru sekolah minggunya.
openaire +2 more sources
Novel SCS-IL-MP2 and SOS-IL-MP2 Methods for Accurate Energetics of Large-Scale Ionic Liquid Clusters
, 2015 Accurate energetics of intermolecular interactions in condensed systems are challenging to predict using highly correlated quantum chemical methods due to their great computational expense.
Ekaterina I. Izgorodina (1538968) +2 more
core +1 more source
Molecular Dynamics Insights into Peptide-Based Tetrodotoxin Delivery Nanostructures
MoleculesTetrodotoxin (TTX), a potent Site-1 sodium channel blocker (S1SCB), offers highly effective local anesthetic properties with minimal addiction potential. To fully leverage TTX’s capabilities as a local anesthetic, it is crucial to develop a drug delivery
Shenghan Song +6 more
doaj +1 more source
Perceived Audio Quality Analysis in Digital Audio Broadcasting Plus System Based on PEAQ [PDF]
Radioengineering, 2018 Broadcasters need to decide on bitrates of the services in the multiplex transmitted via Digital Audio Broadcasting Plus system. The bitrate should be set as low as possible for maximal number of services, but with high quality, not lower than in ...
K. Ulovec, M. Smutny
doaj
Structural and Theoretical Studies of 2-amino-3-nitropyridine
E-Journal of Chemistry, 2012 Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizing ab-initio (MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set.
N. S. Al-Hokbany +7 more
doaj +1 more source
, 2020 Review Journal Albert sebagai salah satu tugas mata kuliah manajemen pemasaran ...
openaire +1 more source
Journal of New Results in Science, 2017 Some electronic structuredescriptors are calculated by using HF and MP2 which are ab-initio methods and B3LYPmethod with SDD, SDDALL, CEP-4G, CEP-31G, CEP-121G and QZVP basis sets in vacuoand water for CO32-, HCO3-, H2CO3,SO42-, HSO4-, H2SO4,PO43-, HPO42-
Koray Sayın, Duran Karakaş
doaj
MembranesThis study investigates the influence of sintering temperature (850–950 °C) and almond shell content (2–10 wt.%) on the structural, mechanical, and functional properties of natural-clay-based ceramic membranes.
Jamila Bahrouni +4 more
doaj +1 more source