Samuel Francis Boys - Related publications

University of Cambridge, Cambridge, England, United Kingdom 
molecular orbital calculations
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8 most relevant papers in past 60 days:
Year Citation  Score
2022 Xiang H, Tian L, Li Y, Song H. Energy- and Local-Gradient-Based Neural Network Method for Accurately Describing Long-Range Interaction: Application to the H + CO Reaction. The Journal of Physical Chemistry. A. PMID 34989591 DOI: 10.1021/acs.jpca.1c09719   
2022 Sillaste S, Thompson RB. Molecular Bonding in an Orbital-Free-Related Density Functional Theory. The Journal of Physical Chemistry. A. PMID 34994568 DOI: 10.1021/acs.jpca.1c07128   
2022 Wang K, Xie Z, Luo Z, Ma H. Low-Scaling Excited State Calculation Using the Block Interaction Product State. The Journal of Physical Chemistry Letters. 462-470. PMID 35015548 DOI: 10.1021/acs.jpclett.1c03445   
2022 Haldar S, Mukhopadhyay T, Dutta AK. A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark. The Journal of Chemical Physics. 156: 014110. PMID 34998329 DOI: 10.1063/5.0064889   
2022 Wetthasinghe ST, Li C, Lin H, Zhu T, Tang C, Rassolov V, Wang Q, Garashchuk S. Correlation between the Stability of Substituted Cobaltocenium and Molecular Descriptors. The Journal of Physical Chemistry. A. PMID 34974709 DOI: 10.1021/acs.jpca.1c10603   
2022 Chen H, Skylaris CK. Energy decomposition analysis method for metallic systems. Physical Chemistry Chemical Physics : Pccp. PMID 34982081 DOI: 10.1039/d1cp05112a   
2022 Bím D, Navrátil M, Gutten O, Konvalinka J, Kutil Z, Culka M, Navrátil V, Alexandrova AN, Bařinka C, Rulíšek L. Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II. The Journal of Physical Chemistry. B. PMID 34978450 DOI: 10.1021/acs.jpcb.1c09240   
2022 Azimi S, Khuttan S, Wu JZ, Pal RK, Gallicchio E. Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. Journal of Chemical Information and Modeling. PMID 34990555 DOI: 10.1021/acs.jcim.1c01129