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Journal of Computational Chemistry|January 19, 2024
Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cagesAhmed Shaalan Alag, Péter G Szalay, Attila TajtiJournal of Computational Chemistry|January 12, 2024
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatmentNisha Mehta, Jan M L MartinJournal of Computational Chemistry|January 20, 2024
Aromatic and magnetic properties in a series of heavy rare earth-doped Ge6 cluster anionsJia-Ming Zhang, Huai-Qian Wang, Hui-Fang Li, et al.Journal of Computational Chemistry|December 29, 2023
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phaseRonit Sarangi, Kaushik D Nanda, Anna I KrylovJournal of Computational Chemistry|December 27, 2023
DFT insights into LaFeO3 with Mn substitution: A promising path to energy-efficient magneto-optical applicationsSaad Tariq, Ayash O Alrashdi, Areej Al Bahir, et al.Journal of Computational Chemistry|December 21, 2023
Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimatesKatja-Sophia Csizi, Markus ReiherJournal of Computational Chemistry|December 22, 2023
Superatom molecular orbital in C80Padmavathy Venkatakrishnan, Artem V Kuklin, Rahul Suresh, et al.Journal of Computational Chemistry|December 10, 2023
MPI-parallelization of the grid inhomogeneous solvation theory calculationDaniel R Roe, Bernard R BrooksJournal of Computational Chemistry|November 15, 2023
SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulationsIsseki Yu, Takaharu Mori, Daisuke Matsuoka, et al.Journal of Computational Chemistry|November 15, 2023
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifuroneZakaria Bouchouireb, Steeve H Thany, Jean-Yves Le QuestelPageof 598