These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
33. Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms. Arita M; Bowler DR; Miyazaki T J Chem Theory Comput; 2014 Dec; 10(12):5419-25. PubMed ID: 26583225 [TBL] [Abstract][Full Text] [Related]
34. Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular Systems. Peters LDM; Kussmann J; Ochsenfeld C J Chem Theory Comput; 2017 Nov; 13(11):5479-5485. PubMed ID: 29068678 [TBL] [Abstract][Full Text] [Related]
35. Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Herbert JM; Head-Gordon M Phys Chem Chem Phys; 2005 Sep; 7(18):3269-75. PubMed ID: 16240040 [TBL] [Abstract][Full Text] [Related]
36. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics beyond the Born-Oppenheimer Approximation. Zhao L; Tao Z; Pavošević F; Wildman A; Hammes-Schiffer S; Li X J Phys Chem Lett; 2020 May; 11(10):4052-4058. PubMed ID: 32251589 [TBL] [Abstract][Full Text] [Related]
37. Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions. Yonehara T; Takatsuka K J Chem Phys; 2010 Jun; 132(24):244102. PubMed ID: 20590176 [TBL] [Abstract][Full Text] [Related]
38. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction. Albaugh A; Demerdash O; Head-Gordon T J Chem Phys; 2015 Nov; 143(17):174104. PubMed ID: 26547155 [TBL] [Abstract][Full Text] [Related]
39. Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine. Albareda G; Bofill JM; Tavernelli I; Huarte-Larrañaga F; Illas F; Rubio A J Phys Chem Lett; 2015 May; 6(9):1529-35. PubMed ID: 26263307 [TBL] [Abstract][Full Text] [Related]