Results 141 to 150 of about 1,610,034 (354)

Ab initio calculations on structure and stability of BN/CC isosterism in azulene. [PDF]

Sci Rep, 2023
Abdel-Rahman MA, Soliman KA, Abdel-Azeim S, El-Nahas AM, Taketsugu T, Nakajima T, El-Meligy AB.   +6 more
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Emergence of rotational collectivity in Ab Initio no-Core configuration interaction calculations [PDF]

, 2015
Rotational bands have been observed to emerge in ab initio no-core configu- ration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transi- tions.
Vary, J. P., Caprio, M. A., Maris, P., Smith, Robin   +3 more
core  

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

npj Computational Materials
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures.
Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski   +5 more
doaj   +1 more source

Theoretical Prediction of the Sublimation Behavior by Combining Ab Initio Calculations with Statistical Mechanics. [PDF]

Materials (Basel), 2023
Hu Y, Wang K, Müller M, Wessel E, Spatschek R.   +4 more
europepmc   +1 more source

Towards Accurate Ab Initio Predictions of the Spectrum of Methane

, 2001
We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels.
Schwenke, David W., Kwak, Dochan
core  

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations. [PDF]

Sci Rep, 2023
Fiantok T, Koutná N, Sangiovanni DG, Mikula M.   +3 more
europepmc   +1 more source

Ultracold mixtures of metastable He and Rb: Scattering lengths from ab initio calculations and thermalization measurements

, 2014
We have investigated the ultracold interspecies scattering properties of metastable triplet He and Rb. We performed state-of-the-art ab initio calculations of the relevant interaction potential, and measured the interspecies elastic cross section for an ...
Mentel, L., Puchalski, M., Knoop, S., Vassen, W., Flores, A.S., Mishra, H.P., Zuchowski, P.S., Kedziera, D.   +7 more
core   +1 more source