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Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions

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

International journal of quantum chemistry. 2025 Jan 5;125(1):e70000. DOI:10.1002/qua.70000

Exponentially correlated Hylleraas-configuration interaction non-relativistic energy of the 1S ground state of the helium atom

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

International journal of quantum chemistry. 2021 Feb 15;121(4):10.1002/qua.26470. DOI:10.1002/qua.26470

Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure

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

International journal of quantum chemistry. 2023 Feb 15;123(4):e27030. DOI:10.1002/qua.27030

Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches

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

International journal of quantum chemistry. 2022 Sep 5;122(17):e26956. DOI:10.1002/qua.26956

Understanding Proton Transfer in Non-aqueous Biopolymers based on Helical Peptides: A Quantum Mechanical Study

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.

International journal of quantum chemistry. 2022 Oct 5;122(19):e26964. DOI:10.1002/qua.26964

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