upward

Energy-based fragmentation

D Fedorov, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method, JCP 157, 231001 (2022)

W Dawson, A Degomme, M Stella, T Nakajima, L Ratcliff, L Genovese, Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity, WIREs Comput Mol Sci 12, e1574 (2022)

W Li, H Dong, J Ma, S Li, Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach, ACR 54, 169 (2021)

S Pruitt, C Bertoni, K Brorsen, M Gordon, Efficient and Accurate Fragmentation Methods, ACR 47, 2786 (2014)

B Wang, K Yang, X Xu, M Isegawa, H Leverentz, D Truhlar, Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates, ACR 47, 2731 (2014)

S Li, W Li, J Ma, Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates, ACR 47, 2712 (2014)

M Collins, M Cvitkovic, R Bettens, The Combined Fragmentation and Systematic Molecular Fragmentation Methods, ACR 47, 2776 (2014)

S Hirata, K Gilliard, X He, J Li, O Sode, Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams, ACR 47, 2721 (2014)

J Gao, D Truhlar, Y Wang, M Mazack, P Loffler, M Provorse, P Rehak, Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields, ACR 47, 2837 (2014)

M S Gordon, D G Fedorov, S R Pruitt, L V Slipchenko, Fragmentation Methods: A Route to Accurate Calculations on Large Systems, CR 112, 632 (2012)


Y Nishimoto, D G Fedorov, S Irle, Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method, JCTC 10, 4801 (2014)

S Wen, K Nanda, Y Huang, G J O Beran, Practical quantum mechanics-based fragment methods for predicting molecular crystal properties, PCCP 14, 7578 (2012)