文章名稱引用次數

• GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions175
• OpenMolcas: From Source Code to Insight90
• OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules86
• PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges60
• Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations51
• A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks48
• CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans43
• Tinker 8: Software Tools for Molecular Design43
• SchNetPack: A Deep Learning Toolbox For Atomistic Systems42
• Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane42