共 50 条
- [2] Molecular binding energies from partition density functional theory JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (23):
- [3] Novel approaches for large-scale density functional theory calculations. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 273 - COMP
- [4] Large-Scale Density Functional Theory Transition State Searching in Enzymes JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (21): : 3614 - 3619
- [5] Free Energies of Binding from Large-Scale First-Principles Quantum Mechanical Calculations: Application to Ligand Hydration Energies JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (32): : 9478 - 9485
- [8] Large-scale electronic-structure calculations for nanomaterials in density functional theory INTERNATIONAL SYMPOSIUM: NANOSCIENCE AND QUANTUM PHYSICS 2011 (NANOPHYS'11), 2011, 302