206 related articles for article (PubMed ID: 26575771)
1. Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li⁺/Li Electrochemistry at a Li/Solvent Interface.
Lespes N; Filhol JS
J Chem Theory Comput; 2015 Jul; 11(7):3375-82. PubMed ID: 26575771
[TBL] [Abstract][Full Text] [Related]
2.
Hagopian A; Falcone A; Ben Yahia M; Filhol JS
J Phys Condens Matter; 2021 Jun; 33(30):. PubMed ID: 34108293
[TBL] [Abstract][Full Text] [Related]
3. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
4. The electrochemical interface in first-principles calculations.
Schwarz K; Sundararaman R
Surf Sci Rep; 2020 May; 75(2):. PubMed ID: 34194128
[TBL] [Abstract][Full Text] [Related]
5. Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution.
Cui W; Lansac Y; Lee H; Hong ST; Jang YH
Phys Chem Chem Phys; 2016 Sep; 18(34):23607-12. PubMed ID: 27506245
[TBL] [Abstract][Full Text] [Related]
6. Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations.
Alam TM; Hart D; Rempe SL
Phys Chem Chem Phys; 2011 Aug; 13(30):13629-37. PubMed ID: 21701731
[TBL] [Abstract][Full Text] [Related]
7. Solvent induced conformational fluctuation of alanine dipeptide studied by using vibrational probes.
Cai K; Du F; Liu J; Su T
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():701-10. PubMed ID: 25260065
[TBL] [Abstract][Full Text] [Related]
8. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study.
Bramley G; Nguyen MT; Glezakou VA; Rousseau R; Skylaris CK
J Chem Theory Comput; 2020 Apr; 16(4):2703-2715. PubMed ID: 32182065
[TBL] [Abstract][Full Text] [Related]
9. Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry.
Borodin O; Olguin M; Ganesh P; Kent PR; Allen JL; Henderson WA
Phys Chem Chem Phys; 2016 Jan; 18(1):164-75. PubMed ID: 26601903
[TBL] [Abstract][Full Text] [Related]
10. Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.
Eilmes A; Kubisiak P
J Phys Chem A; 2010 Jan; 114(2):973-9. PubMed ID: 20030307
[TBL] [Abstract][Full Text] [Related]
11. Stability of ion triplets in ionic liquid/lithium salt solutions: insights from implicit and explicit solvent models and molecular dynamics simulations.
Eilmes A; Kubisiak P
J Comput Chem; 2015 Apr; 36(10):751-62. PubMed ID: 25691161
[TBL] [Abstract][Full Text] [Related]
12. Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics.
Gauthier JA; Dickens CF; Heenen HH; Vijay S; Ringe S; Chan K
J Chem Theory Comput; 2019 Dec; 15(12):6895-6906. PubMed ID: 31689089
[TBL] [Abstract][Full Text] [Related]
13. SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2005 Nov; 1(6):1133-52. PubMed ID: 26631657
[TBL] [Abstract][Full Text] [Related]
14. Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics model.
Jaramillo P; Pérez P; Fuentealba P; Canuto S; Coutinho K
J Phys Chem B; 2009 Apr; 113(13):4314-22. PubMed ID: 19320524
[TBL] [Abstract][Full Text] [Related]
15. Solvent-induced frequency shifts of 5-hydroxymethylfurfural deduced via infrared spectroscopy and ab initio calculations.
Josephson TR; Tsilomelekis G; Bagia C; Nikolakis V; Vlachos DG; Caratzoulas S
J Phys Chem A; 2014 Dec; 118(51):12149-60. PubMed ID: 25437094
[TBL] [Abstract][Full Text] [Related]
16. First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries.
Kim KC; Liu T; Lee SW; Jang SS
J Am Chem Soc; 2016 Feb; 138(7):2374-82. PubMed ID: 26824616
[TBL] [Abstract][Full Text] [Related]
17. Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: comparison of explicit and implicit solvent simulations.
Auer B; Soudackov AV; Hammes-Schiffer S
J Phys Chem B; 2012 Jul; 116(26):7695-708. PubMed ID: 22651684
[TBL] [Abstract][Full Text] [Related]
18. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
Mehta N; Datta SN
J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851
[TBL] [Abstract][Full Text] [Related]
19. Investigation of solute-solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts.
Siskos MG; Kontogianni VG; Tsiafoulis CG; Tzakos AG; Gerothanassis IP
Org Biomol Chem; 2013 Nov; 11(42):7400-11. PubMed ID: 24071830
[TBL] [Abstract][Full Text] [Related]
20. Application of density functional theory to study the double layer of an electrolyte with an explicit dimer model for the solvent.
Henderson D; Jiang DE; Jin Z; Wu J
J Phys Chem B; 2012 Sep; 116(36):11356-61. PubMed ID: 22889259
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
