相关期刊:《Journal of Advanced Ceramics》《Journal of Northeast Agricultural University(English Edition)》《Journal of Resources and Ecology》《Chinese Journal of Chemical Physics》更多>>
Project supported by the National Natural Science Foundation of China (Grant No. 22073072);the Double First-Class University Construction Project of Northwest University。
The ground state of osmium monoxide(OsO) has long been controversial. In this paper, the low-lying Λ–S and ? electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculati...
Computational support was provided by Supercomputing Center in USTC and National Supercomputing Center in Tianjin;the National Key Research and Development Program of China(Grant Nos.2017YFA0204904 and 2019YFA0210004)。
A machine learning(ML)potential for Au clusters is developed through training on a dataset including several different sized clusters.This ML potential accurately covers the whole configuration space of Au clusters in...
Project supported by the National Key Research and Development Program of China(Grant Nos.2018YFA0305700 and 2018YFA0305800);JSPS Kakenhi(Grant No.17H06153);the Strategic Priority Research Program and Key Research Program of Frontier Sciences of the Chinese Academy of Sciences(Grant Nos.XDB25000000 and QYZDB-SSW-SLH013);the National Natural Science Foundation of China(Grant No.11574377);Beijing Natural Science Foundation,China(Grant No.Z190008);IOP Hundred-Talent Program,China(Grant No.Y7K5031×61);the Youth Promotion Association,Chinese Academy of Sciences(Grant No.2018010)
We report robust superconducting state and gap symmetry of Nb5Ir3O via electrical transport and specific heat measurements. The analysis of specific heat manifests that Nb5Ir3O is a strongly coupled superconductor wi...
Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0403300);the National Natural Science Foundation of China(Grant Nos.11874179,11574114,and 11874177);the Natural Science Foundation of Jilin Province,China(Grant Nos.20180101289JC)
High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) ...
Project supported by the National Natural Science Foundation of China(Grant Nos.11604052,11404180,and 11574114);the Natural Science Foundation of Heilongjiang Province,China(Grant No.A2015010);the Natural Science Foundation of Anhui Province,China(Grant No.1608085MA10);the International Science&Technology Cooperation Program of Anhui Province,China(Grant No.1403062027);the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province,China(Grant No.2015095);the Natural Science Foundation of Jilin Province,China(Grant No.20150101003JC)
Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electron...
The high accuracy ab initio calculation method of multi-reference configuration interaction(MRCI) is used to compute the low-lying eight electronic states of CuN.The potential energy curves(PECs) of the X;∑;,1;Π...
Project supported by the National Basic Research Program of China(973 Program)(Grant No.2013CB922200);the National Natural Science Foundation of China(Grant Nos.11034003,11074095,and 11274140);the Natural Science Foundation of Heilongjiang Province,China(Grant No.QC2011C092);the Scientific Research Fund of Heilongjiang Provincial Education Department,China(Grant No.12531751)
Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states ...
Project supported by the National Natural Science Foundation of China(Grant Nos.11274097 and 61275132);the Natural Science Foundation of Henan Province,China(Grant No.2008A140008)
The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 A-S electronic states (X1∑+, ...
Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and doub...
Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and ...