Results 51 to 60 of about 23,057 (226)

Restricted-Open-Shell G4(MP2)-Type Procedures

, 2016
In the present study, we have reformulated the G4­(MP2) and G4­(MP2)-6X procedures for use with a restricted-open-shell (RO) formalism. We find that the resulting ROG4­(MP2) and ROG4­(MP2)-6X procedures generally perform comparably to the original ...
Bun Chan (125395), Amir Karton (807944), Krishnan Raghavachari (1273626), Leo Radom (1485967)   +3 more
core   +1 more source

π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

Crystals, 2022
The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center
Sławomir J. Grabowski
doaj   +1 more source

Discovery and validation of SSR marker-based QTL governing fresh pod yield in dolichos bean (Lablab purpureus L. Sweet)

Scientific Reports
Identification and validation of quantitative trait loci (QTL) governing desired phenotype of target trait is a prerequisite to implement marker-assisted selection in any crop including dolichos bean.
Basanagouda Gonal, Ramesh Sampangi, Kalpana Pundalik Mugali, Siddu Basavaraj Chindi, B. R. Chandana, H. Satish, V. Prashantha, N. Karthik, D. Sindhu, M. Kemparaju, B. V. Sinchana   +10 more
doaj   +1 more source

TUGAS MP2 DESI

, 2020
Dalam tulisan ini, penulis mengangkat judul tentang pengembangan Guru sekolah minggu dalam menumbuhkan nilai-nilai Kristiani bagi anak. Salah satu indikator penting yang harus dilakukan oleh guru sekolah minggu adalah membangun karakter anak dengan baik.
openaire   +2 more sources

Synergistic Mechano‐Fluidic Self‐Fusion of Poly(Vinyl Alcohol)‐Modified Liquid‐Metal Particles for Post‐Treatment‐Free Soft Electronics

Advanced Science, EarlyView.
Poly(vinyl alcohol)‐modified liquid‐metal particles form conductive networks through spray‐induced self‐fusion without additional post‐treatment. Spray impact initiates oxide‐shell rupture and electrical contact, while subsequent Marangoni flow and capillary forces promote particle redistribution, neck growth, and network consolidation. This sequential
Keun‐Young Yook, Sangwon Kim, Chansoo Kim, Minkyong Kang, Yurim Lee, Mido Kim, Kijun Park, Seung Yeop Han, Seung‐Woo Cho, Gun‐Hee Lee, Kayoung Son, Hanbit Jang, Tae Young Kim, Jungmok Seo   +13 more
wiley   +1 more source

Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions [PDF]

, 2015
Attenuated second order Møller–Plesset theory (MP2) captures intermolecular binding energies at equilibrium geometries with high fidelity with respect to reference methods, yet must fail to reproduce dispersion energies at stretched geometries due to ...
Martin Head-Gordon (588951), Belzunces, Bastien, Bastien Belzunces (1535887), Head-Gordon, Martin, Goldey, Matthew B, Matthew B. Goldey (1535884)   +5 more
core   +1 more source

NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3 [PDF]

, 2023
We developed and implemented a method-independent, fully numerical, finite difference approach to calculating nuclear magnetic resonance shieldings, using gauge-including atomic orbitals.
Wang, Zhe, Jonathan Wong, Neudecker, Tim, Brad Ganoe, Head-Gordon, Martin, Adam Rettig, Ganoe, Brad, Jie Li, Rettig, Adam, Liu, Xiao, Joonho Lee, Xiao Liu, Head-Gordon, Teresa, Liang, Jiashu, Li, Jie, Martin Head-Gordon, Tim Neudecker, Zhe Wang, Lee, Joonho, Jiashu Liang, Wong, Jonathan, Teresa Head-Gordon   +21 more
core   +1 more source

Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems

Química Nova, 2010
The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems.
José Carlos B. de Lima, Nelson H. Morgon   +1 more
doaj   +1 more source

MP2 Jurnal Alfrida

, 2020
ABSTRAK - Perkembangan dunia masa kini sangat mempengaruhi hidup anak remaja khususnya remaja Kristen. Dapat dilihat dari karakter dan spiritual yang dimiliki anak remaja yang sangat jauh dari harapan sesungguhnya bagaimana karakter dan spiritual remaja Kristen.
openaire   +2 more sources

The accuracy of local MP2 methods for conformational energies [PDF]

Molecular Physics, 2008
The relative energies of 95 conformers of four peptide models are studied using MP2 and LMP2 methods and correlation consistent basis sets ranging from double-zeta to augmented quintuple-zeta quality. It is found that both methods yield quite similar results, and the differences between MP2 and LMP2 decrease systematically with increasing basis set ...
Kaminsky, J., Jensen, Frank; id_orcid 0000-0002-4576-5838, Mata, R. A., Werner, H.-J.   +3 more
openaire   +2 more sources