文章名稱(chēng)引用次數(shù)

• Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory43
• More bang for your buck: Improved use of GPU nodes for GROMACS 201836
• NBO 7.0: New Vistas in Localized and Delocalized Chemical Bonding Theory24
• Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations24
• Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory21
• Nine questions on energy decomposition analysis21
• Molecular Enhanced Sampling with Autoencoders: On-The-Fly Collective Variable Discovery and Accelerated Free Energy Landscape Exploration21
• BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations21
• sigma-holes and -holes: Similarities and differences20
• Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks18