Zobrazeno 1 - 10
of 209
pro vyhledávání: '"Suo Bingbing"'
A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock matrix that can readily be evaluated analytically, so
Externí odkaz:
http://arxiv.org/abs/2411.01526
The allyl radical (C3H5) is a well-characterized hydrocarbon radical, renowned for its pivotal role as an intermediate species in high-energy environments. Its core excited states can elucidate intricate details pertaining to its electronic and struc
Externí odkaz:
http://arxiv.org/abs/2409.15032
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like multireference (MR) second-order perturbation theory (PT2
Externí odkaz:
http://arxiv.org/abs/2409.02367
The practical application of Na-based solid-state electrolytes (SSEs) is limited by their low level of conduction. To evaluate the impact of tetrahedral anion groups on carrier migration, we designed a set of anti-perovskite SSEs theoretically based
Externí odkaz:
http://arxiv.org/abs/2312.06083
Autor:
Guo, Jianpeng, Luo, Hao, Zhao, Qinfu, Suo, Bingbing, Zhou, Bo, Zhu, Haiyan, Zhang, Zhiyong, Song, Qi
Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts for nitrogen reduction reaction (NRR) were identified through a four-s
Externí odkaz:
http://arxiv.org/abs/2312.04894
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or valence MCSCF calculation to optimize the molecular orbitals. Secondly,
Externí odkaz:
http://arxiv.org/abs/2311.08672
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orbitals (pre-LMO), which can then be taken as probes to select the same
Externí odkaz:
http://arxiv.org/abs/2105.04716
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP functionals. It is found tha
Externí odkaz:
http://arxiv.org/abs/2004.02455
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