Fast Coulomb Matrix Construction via Compressing the Interactions Between Continuous Charge Distributions

2020 ◽  
Vol 42 (1) ◽  
pp. A162-A186 ◽  
Author(s):  
Xin Xing ◽  
Edmond Chow
2000 ◽  
Author(s):  
G. Mainelis ◽  
K. Willeke ◽  
S. Grinshpun ◽  
T. Reponen ◽  
S. Trakumas ◽  
...  

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.


2019 ◽  
Author(s):  
Zhigang Cui ◽  
Zhihua Yin ◽  
Lei Cui

BACKGROUND Background:H19 gene is maternally expressed imprinted oncofetal gene. This study aimed to explore distribution pattern and intellectual structure of H19 in cancer. OBJECTIVE Published scientific 826 papers related to H19 from Jan 1st, 2000 to March 22st, 2019 were obtained from the Web of Science core collection. METHODS We performed extraction of keywords and co-word matrix construction using BICOMB software. Then gCLUTO software, ucinet, excel software, Citespace, Vosviewer were successfully used for double -cluster analysis, social network analysis, Strategic coordinate analysis, co-citation analysis, and journal analysis. RESULTS We analyzed the distributions of included article of H19, identified 34 high-frequency keywords and classified them into 6 categories. Through co-word analysis and co-citation analysis for these categories, we identified the hotspot areas and intellectual basis about H19 in cancer research. Then the prospects of hotspots and their associations were accesssed by strategic coordinate diagrams and social network diagrams. CONCLUSIONS 6 research categories of 34 high-frequency keywords could represent the theme trends on H19 to some extent. Mir-675, cancer metastasis and risk, Wnt/β-catenin signaling pathway, SNP, and ceRNA network were core and mature research areas in this field. There is a lack of promising areas of H19 research. Matouk(2006) article play a key role in H19 research, and Murphy SK(2006)and Luo M(2013) articles serve knowledge transmission as pivotal study.


1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.


Sign in / Sign up

Export Citation Format

Share Document