共 50 条
- [42] Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 6 (24): : 5034 - 5039
- [44] Radial variations in mechanical behaviour and fibrillar structure in annulus fibrosus has foundations at molecular length-scale: Insights from molecular dynamics simulations of type I and type II collagen molecules Journal of Materials Research, 2021, 36 : 3407 - 3425
- [45] Calculation of the Transport and Relaxation Properties of the Ar???HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (04): : 1053 - 1067
- [46] Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (36): : 8965 - 8971
- [49] Mass transport of O2 and N2 in nanoporous carbon (C168 Schwarzite) using quantum mechanical force field and molecular dynamics simulations ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231