Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions [0.03%]
用于解释和有效评价对映体波函数的图形方法
Michelle Richer,Taewon D Kim,Paul W Ayers
Michelle Richer
We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determi...
Exponentially correlated Hylleraas-configuration interaction non-relativistic energy of the 1S ground state of the helium atom [0.03%]
指数相关Hylleras配置相互作用的非相对论能量氦原子的1S态基态
James S Sims,Bholanath Padhy,Maria Belén Ruiz
James S Sims
A generalization of the Hylleraas-Configuration Interaction method (Hy-CI) first proposed by Wang, et al., the Exponentially Correlated Hylleraas-Configuration Interaction method (E-Hy-CI) in which the single r ij of an Hy-CI wave function ...
Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure [0.03%]
基于COVID-19药物结构的特征值指数的定量结构属性关系分析
Abdul Rauf,Muhammad Naeem,Asia Hanif
Abdul Rauf
Topological indices are an important method for understanding the fundamental topology of chemical structures. Quantitative structure properties relationship (QSPR) is an analytical approach for breaking down a molecule into a sequence of n...
Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches [0.03%]
基于机器学习的锂多硫吸附单原子催化剂理论研究加速方法
Eleftherios I Andritsos,Kevin Rossi
Eleftherios I Andritsos
Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computationa...
Understanding Proton Transfer in Non-aqueous Biopolymers based on Helical Peptides: A Quantum Mechanical Study [0.03%]
基于螺旋肽的非水生物聚合物中质子转移的理解：一种量子力学研究方法
Jiang Bian,Anthony Cruz,Gabriel López-Morales et al.
Jiang Bian et al.
Histidine (an imidazole-based amino acid) is a promising building block for short aromatic peptides containing a proton donor/acceptor moiety. Previous studies have shown that polyalanine helical peptides substituted at regular intervals wi...
Andre Laestadius,Michael Benedicks,Markus Penz
Andre Laestadius
The unique-continuation property from sets of positive measure is here proven for the many-body magnetic Schrödinger equation. This property guarantees that if a solution of the Schrödinger equation vanishes on a set of positive measure, ...
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID-19 [0.03%]
基于距离的和健 additive拓扑指标用于检测某些抗病毒药物化合物以治疗COVID-19
Jia-Bao Liu,Micheal Arockiaraj,M Arulperumjothi et al.
Jia-Bao Liu et al.
The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and r...
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients [0.03%]
新型冠状病毒肺炎候选药物的拓扑指数与QSPR/QSAR分析研究
Syed Ajaz K Kirmani,Parvez Ali,Faizul Azam
Syed Ajaz K Kirmani
The spread of novel virus SARS-CoV-2, well known as COVID-19 has become a major health issue currently which has turned up to a pandemic worldwide. The treatment recommendations are variable. Lack of appropriate medication has worsened the ...
Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation [0.03%]
自旋交叉反应建模的自旋绝热态构建。I. 共有轨道实现方法
Yunwen Tao,Zheng Pei,Nicole Bellonzi et al.
Yunwen Tao et al.
In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elemen...
A novel way to numerically characterize DNA sequences and its application [0.03%]
一种数值刻画DNA序列的新方法及应用研究
Ying Guo,Yan-Fang Wang,Sheng-Li Zhang
Ying Guo
We presented a novel way to numerically characterize DNA sequences based on the graphical representation for the sequences comparison and analysis. Instead of calculating the leading eigenvalues of the matrix for graphical representation, w...