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Journal of Computational Chemistry|September 11, 2026
Boosting CO2 Hydrogenation to Formic Acid Through Secondary Metal Promotion in Fe3O-Based MOF CatalystsPavee Apilardmongkol, Manussada Ratanasak, Sirilak Kongkaew, et al.Journal of Computational Chemistry|August 17, 2026
Progressive Dehydrogenation of LiNH2 Materials on Ru(0001) Based on ab initio Interface ModelsJustine Dorival, Jérôme Delmas, David LoffredaJournal of Computational Chemistry|August 18, 2026
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer DetectionLena T T Nguyen, Ernst D Larsson, Kajsa M F Niklasson, et al.Journal of Computational Chemistry|September 12, 2026
Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid PhotoswitchesElias Harrer, Carolin Müller, Dirk ZahnJournal of Computational Chemistry|September 14, 2026
A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel MoleculesYao Fu, Martin Stroet, Megan L O'MaraJournal of Computational Chemistry|September 22, 2026
Partial Atomic Charges, Dipole Moments and Electrostatic PotentialsJorge Vega Martín, Daniel G Trabada, Diego Soler-Polo, et al.Journal of Computational Chemistry|September 22, 2026
Time-Dependent Voronoi Analysis of Amino Acid Side-Chain Packing in SimulationsSofiya B Bettencourt, Wonmuk HwangJournal of Computational Chemistry|July 18, 2003
Alcohols, ethers, carbohydrates, and related compounds. IV. CarbohydratesJenn-Huei Lii, Kuo-Hsiang Chen, Norman L AllingerJournal of Computational Chemistry|June 27, 2003
Design and training of a neural network for predicting the solvent accessibility of proteinsShandar Ahmad, M Michael GromihaJournal of Computational Chemistry|September 10, 2003
Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solutionRamkumar Rajamani, Kevin J Naidoo, Jiali GaoPageof 595