Results 31 to 40 of about 11,878 (257)
Beryllium Bonds, Do They Exist?
Journal of Chemical Theory and Computation, 2009 The complexes between BeX2 (X = H, F, Cl, OH) with different Lewis bases have been investigated through the use of B3LYP, MP2, and CCSD(T) approaches. This theoretical survey showed that these complexes are stabilized through the interaction between the Be atom and the basic center of the base, which are characterized by electron densities at the ...
Yáñez, M. +4 more
openaire +3 more sources
Inorganics, 2019 Geometries, equilibrium dissociation energies (De), intermolecular stretching, and quadratic force constants (kσ) determined by ab initio calculations conducted at the CCSD(T)/aug-cc-pVTZ level of theory, with De obtained by using the complete ...
Ibon Alkorta, Anthony C. Legon
doaj +1 more source
Simulating Strongly Correlated Quantum Systems with Tree Tensor Networks [PDF]
, 2010 We present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group (DMRG) method have ...
Legeza, Örs +3 more
core +2 more sources
Inorganics, 2017 The ball milling of beryllium chloride with two equivalents of the potassium salt of bis(1,3-trimethylsilyl)allyl anion, K[A′] (A′ = [1,3-(SiMe3)2C3H3]), produces the tris(allyl)beryllate K[BeA’3] (1) rather than the expected neutral BeA’2.
Nicholas C. Boyde +3 more
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Implications of PMI and wall material choice on fusion reactor tritium self-sufficiency
Nuclear Materials and Energy, 2019 Tritium self-sufficiency is a critical issue for the production of nuclear fusion energy. Here we quantify the impact of co-deposition of eroded wall material and fuel on the tritium particle balance in a hypothetical reactor system.
R.P. Doerner, G.R. Tynan, K. Schmid
doaj +1 more source
Cailiao gongcheng, 2018 Polyberylliumocarbosilane(PBeCS) precursor fibers were irradiated using electron beam in an atmosphere with N2:O2 rate of 200:1,They were then pyrolyzed at high temperature under nitrogen to give silicon carbide fiber containing beryllium(SiC(Be)).The ...
ZHU Wen-hua +5 more
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Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system [PDF]
, 2014 Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range.
Frapper, Gilles +5 more
core +4 more sources
A practical guide to density matrix embedding theory in quantum chemistry [PDF]
, 2016 Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we
Carlos A. Jiménez-Hoyos +6 more
core +3 more sources
The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
, 2014 The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where the chemical ...
Sorella, Sandro, Zen, Andrea
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Stable zigzag and tripodal all-nitrogen anion N44− in BeN2
AIP Advances, 2019 All-nitrogen anions have attracted extensive attention because of their unique chemical and physical properties, and potential applications as high-energy density materials.
Jiani Lin +6 more
doaj +1 more source