Journal Of Computational Chemistry高引用文章

• 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 Theory

  引用次数：43

• More bang for your buck: Improved use of GPU nodes for GROMACS 2018

  引用次数：36

• NBO 7.0: New Vistas in Localized and Delocalized Chemical Bonding Theory

  引用次数：24

• Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations

  引用次数：24

• Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory

  引用次数：21

• Nine questions on energy decomposition analysis

  引用次数：21

• Molecular Enhanced Sampling with Autoencoders: On-The-Fly Collective Variable Discovery and Accelerated Free Energy Landscape Exploration

  引用次数：21

• BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations

  引用次数：21

• sigma-holes and -holes: Similarities and differences

  引用次数：20

• Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

  引用次数：18