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.
158 related articles for article (PubMed ID: 37329317)
1. Nuclear-Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Chow M; Lambros E; Li X; Hammes-Schiffer S J Chem Theory Comput; 2023 Jul; 19(13):3839-3848. PubMed ID: 37329317 [TBL] [Abstract][Full Text] [Related]
2. Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies. Tao Z; Roy S; Schneider PE; Pavošević F; Hammes-Schiffer S J Chem Theory Comput; 2021 Aug; 17(8):5110-5122. PubMed ID: 34260237 [TBL] [Abstract][Full Text] [Related]
3. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Tao Z; Yu Q; Roy S; Hammes-Schiffer S Acc Chem Res; 2021 Nov; 54(22):4131-4141. PubMed ID: 34726895 [TBL] [Abstract][Full Text] [Related]
4. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. Lambros E; Link B; Chow M; Lipparini F; Hammes-Schiffer S; Li X J Phys Chem A; 2023 Nov; 127(44):9322-9333. PubMed ID: 37889479 [TBL] [Abstract][Full Text] [Related]
5. Nuclear-Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics. Chow M; Li TE; Hammes-Schiffer S J Phys Chem Lett; 2023 Nov; 14(43):9556-9562. PubMed ID: 37857272 [TBL] [Abstract][Full Text] [Related]
6. Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. Lambros E; Link B; Chow M; Hammes-Schiffer S; Li X J Phys Chem Lett; 2023 Mar; 14(12):2990-2995. PubMed ID: 36942912 [TBL] [Abstract][Full Text] [Related]
7. Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework. Pavošević F; Culpitt T; Hammes-Schiffer S J Chem Theory Comput; 2019 Jan; 15(1):338-347. PubMed ID: 30525610 [TBL] [Abstract][Full Text] [Related]
8. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water. Manzoni V; Lyra ML; Coutinho K; Canuto S J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694 [TBL] [Abstract][Full Text] [Related]
9. Nuclear-electronic orbital methods: Foundations and prospects. Hammes-Schiffer S J Chem Phys; 2021 Jul; 155(3):030901. PubMed ID: 34293877 [TBL] [Abstract][Full Text] [Related]
10. Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths. Yu Q; Schneider PE; Hammes-Schiffer S J Chem Phys; 2022 Mar; 156(11):114115. PubMed ID: 35317589 [TBL] [Abstract][Full Text] [Related]
11. Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters. Fetherolf JH; Pavošević F; Tao Z; Hammes-Schiffer S J Phys Chem Lett; 2022 Jun; 13(24):5563-5570. PubMed ID: 35696537 [TBL] [Abstract][Full Text] [Related]
13. First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems. Xu J; Zhou R; Blum V; Li TE; Hammes-Schiffer S; Kanai Y Phys Rev Lett; 2023 Dec; 131(23):238002. PubMed ID: 38134781 [TBL] [Abstract][Full Text] [Related]
14. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. de la Lande A; Alvarez-Ibarra A; Hasnaoui K; Cailliez F; Wu X; Mineva T; Cuny J; Calaminici P; López-Sosa L; Geudtner G; Navizet I; Garcia Iriepa C; Salahub DR; Köster AM Molecules; 2019 Apr; 24(9):. PubMed ID: 31035516 [TBL] [Abstract][Full Text] [Related]
15. Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. Xu J; Zhou R; Tao Z; Malbon C; Blum V; Hammes-Schiffer S; Kanai Y J Chem Phys; 2022 Jun; 156(22):224111. PubMed ID: 35705422 [TBL] [Abstract][Full Text] [Related]
16. Combining Explicit Quantum Solvent with a Polarizable Continuum Model. Provorse Long MR; Isborn CM J Phys Chem B; 2017 Nov; 121(43):10105-10117. PubMed ID: 28992689 [TBL] [Abstract][Full Text] [Related]
17. Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory. Xu X; Yang Y J Chem Phys; 2020 Aug; 153(7):074106. PubMed ID: 32828104 [TBL] [Abstract][Full Text] [Related]
18. Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models. Provorse MR; Peev T; Xiong C; Isborn CM J Phys Chem B; 2016 Dec; 120(47):12148-12159. PubMed ID: 27797196 [TBL] [Abstract][Full Text] [Related]
19. Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Curutchet C; Muñoz-Losa A; Monti S; Kongsted J; Scholes GD; Mennucci B J Chem Theory Comput; 2009 Jul; 5(7):1838-48. PubMed ID: 26610008 [TBL] [Abstract][Full Text] [Related]
20. Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method. Pavošević F; Culpitt T; Hammes-Schiffer S Chem Rev; 2020 May; 120(9):4222-4253. PubMed ID: 32283015 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]