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Journal of Computational Chemistry|August 14, 2024
Simulating the full spin manifold of triplet-pair states in a series of covalently linked TIPS-pentacenesTimo Schulz, Christel M MarianJournal of Computational Chemistry|July 29, 2024
Dr.Emb Appyter: A web platform for drug discovery using embedding vectorsSonghyeon Kim, Hyunsu Bong, Minji JeonJournal of Computational Chemistry|May 14, 2025
Unveiling the Hypervalent Electronic Structure of Main Group Zwitterions: Ylides or Ylenes? A DFT StudyMathew Saumini, Cherumuttathu H SureshJournal of Computational Chemistry|May 14, 2025
Effects of Probe-Related Correlations on Local Electrostatic Potentials Around DNAChuanying Chen, Binhan Yu, Xi Wang, et al.Journal of Computational Chemistry|May 14, 2025
Graph Neural Network for 3-Dimensional Structures Including Dihedral Angles for Molecular Property PredictionSri Abhirath Reddy Sangala, Shampa RaghunathanJournal of Computational Chemistry|May 14, 2025
Practical Machine Learning Strategies. 2. Accurate Prediction of ωB97X-V/6-311+G(2df,2p), ωB97M-V/6-311+G(2df,2p) and ωB97M(2)/6-311+G(2df,2p) Energies From Neural Networks Trained From ωB97X-D/6-31G* Equilibrium Geometries and EnergiesPhilip Klunzinger, Thomas Hehre, Bernard Deppmeier, et al.Journal of Computational Chemistry|May 15, 2025
Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge AssignmentMeghan Osato, Hannah M Baumann, Jennifer Huang, et al.Journal of Computational Chemistry|May 22, 2025
Parallelization of Particle-Based Reaction-Diffusion Simulations Using MPISikao Guo, Nenad Korolija, Kent Milfeld, et al.Journal of Computational Chemistry|March 31, 2025
UV Absorption Spectra of TAMRA and TAMRA Labeled Peptides: A Combined Density Functional Theory and Classical Molecular Dynamics StudyMercedes Kukulka, Barbara Pem, Katarina Vazdar, et al.Journal of Computational Chemistry|March 28, 2025
Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational BarriersW H Eugen Schwarz, Gernot Frenking, Sudip PanPageof 598