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Journal of Computational Chemistry|August 4, 2025
BenchQC: A Benchmarking Toolkit for Quantum ComputationNia Pollard, Kamal ChoudharyJournal of Computational Chemistry|August 13, 2025
Q-DFTNet: A Chemistry-Informed Neural Network Framework for Predicting Molecular Dipole Moments via DFT-Driven QM9 DataDennis Delali Kwesi Wayo, Mohd Zulkifli Bin Mohamad Noor, Masoud Darvish Ganji, et al.Journal of Computational Chemistry|August 1, 2025
Big-Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic HydrocarbonsKasimir P Gregory, Amir KartonJournal of Computational Chemistry|July 29, 2025
Peri-Fused Six-Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and AromaticityLahu N Dayare, Astha Gupta, Kanika Manchanda, et al.Journal of Computational Chemistry|August 14, 2021
Synthesis, identification, density functional and Hirshfeld surface studies of 2,2'-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1,3,2]dioxaphosphole-2-sulfide)Ahmed M Mkadmh, Zaki S Safi, Adnan A Elkhaldy, et al.Journal of Computational Chemistry|August 18, 2021
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximationKristopher Brown, Yasheng Maimaiti, Kai Trepte, et al.Journal of Computational Chemistry|August 18, 2021
DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreterKrishnamohan G Prasanna, Rahul Sunil, Kapil Gupta, et al.Journal of Computational Chemistry|August 25, 2021
A reaction route network for methanol decomposition on a Pt(111) surfaceKanami Sugiyama, Kenichiro Saita, Satoshi MaedaJournal of Computational Chemistry|August 26, 2021
Another look at energetically quasi-degenerate structures of the gold cluster Au27 q with q = 1, 0, -1Pham Vu Nhat, Nguyen Thanh Si, Vitaly G Kiselev, et al.Journal of Computational Chemistry|August 27, 2021
Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory studyZhifeng Ma, Naoki Nakatani, Masahiko HadaPageof 593