64 related articles for article (PubMed ID: 26202336)
1. Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.
McCann BW; McFarland S; Acevedo O
J Phys Chem A; 2015 Aug; 119(32):8724-33. PubMed ID: 26202336
[TBL] [Abstract][Full Text] [Related]
2. Tautomerism of Inosine in Water: Is It Possible?
Markova N; Enchev V
J Phys Chem B; 2019 Jan; 123(3):622-630. PubMed ID: 30604973
[TBL] [Abstract][Full Text] [Related]
3. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.
Kromann JC; Steinmann C; Jensen JH
J Chem Phys; 2018 Sep; 149(10):104102. PubMed ID: 30219007
[TBL] [Abstract][Full Text] [Related]
4. DFT Study To Explore the Importance of Ring Size and Effect of Solvents on the Keto-Enol Tautomerization Process of α- and β-Cyclodiones.
Jana K; Ganguly B
ACS Omega; 2018 Jul; 3(7):8429-8439. PubMed ID: 31458971
[TBL] [Abstract][Full Text] [Related]
5. Exhaustive rotamer search of the
Del Vigo EA; Marino C; Stortz CA
Carbohydr Res; 2017 Aug; 448():136-147. PubMed ID: 28709133
[TBL] [Abstract][Full Text] [Related]
6. Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods.
Stahn M; Ehlert S; Grimme S
J Phys Chem A; 2023 Aug; 127(33):7036-7043. PubMed ID: 37567769
[TBL] [Abstract][Full Text] [Related]
7. A quick solvation energy estimator based on electronegativity equalization.
Vyboishchikov SF
J Comput Chem; 2023 Jan; 44(3):307-318. PubMed ID: 35588107
[TBL] [Abstract][Full Text] [Related]
8. Calculating Free Energy Changes in Continuum Solvation Models.
Ho J; Ertem MZ
J Phys Chem B; 2016 Feb; 120(7):1319-29. PubMed ID: 26878566
[TBL] [Abstract][Full Text] [Related]
9. The stability, kinetics and inter-fragment electron communication of the tautomers of twelve selected β-diketone molecules: A computational study.
Adeniyi AA; Conradie J
J Mol Graph Model; 2018 Oct; 85():25-39. PubMed ID: 30053758
[TBL] [Abstract][Full Text] [Related]
10. Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents.
Itkis D; Cavallo L; Yashina LV; Minenkov Y
Phys Chem Chem Phys; 2021 Aug; 23(30):16077-16088. PubMed ID: 34291782
[TBL] [Abstract][Full Text] [Related]
11. Quantum Chemical Calculation of p K
Lian P; Johnston RC; Parks JM; Smith JC
J Phys Chem A; 2018 May; 122(17):4366-4374. PubMed ID: 29633840
[TBL] [Abstract][Full Text] [Related]
12. Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and p
Mirzaei S; Ivanov MV; Timerghazin QK
J Phys Chem A; 2019 Nov; 123(44):9498-9504. PubMed ID: 31318553
[TBL] [Abstract][Full Text] [Related]
13. Predicting Keto-Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines.
Zutterman F; Louant O; Mercier G; Leyssens T; Champagne B
J Phys Chem A; 2018 Jun; 122(24):5370-5374. PubMed ID: 29767977
[TBL] [Abstract][Full Text] [Related]
14. Tautomerization, acidity, basicity, and stability of cyanoform: a computational study.
Elroby SA
Chem Cent J; 2016; 10():20. PubMed ID: 27073411
[TBL] [Abstract][Full Text] [Related]
15. Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges.
Vyboishchikov SF; Voityuk AA
J Chem Inf Model; 2021 Sep; 61(9):4544-4553. PubMed ID: 34525302
[TBL] [Abstract][Full Text] [Related]
16. Theoretical and experimental studies of the isomeric protonation in solution for a prototype aliphatic ring containing two nitrogens.
Nagy PI; Maheshwari A; Kim YW; Messer WS
J Phys Chem B; 2010 Jan; 114(1):349-60. PubMed ID: 19994881
[TBL] [Abstract][Full Text] [Related]
17. Fast non-iterative calculation of solvation energies for water and non-aqueous solvents.
Vyboishchikov SF; Voityuk AA
J Comput Chem; 2021 Jun; 42(17):1184-1194. PubMed ID: 33844315
[TBL] [Abstract][Full Text] [Related]
18. Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges.
Vyboishchikov SF
J Chem Inf Model; 2023 Oct; 63(20):6283-6292. PubMed ID: 37774139
[TBL] [Abstract][Full Text] [Related]
19. Peptide Cysteine Thiols Act as Photostabilizer of Avobenzone through Stabilizing the Transition State of Keto-Enol Tautomerization.
Moi S; Shekh S; Reddy KKA; Dhurjad P; Sonti R; Gowd KH
Photochem Photobiol; 2023; 99(3):911-919. PubMed ID: 35975619
[TBL] [Abstract][Full Text] [Related]
20. Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors.
Xu L; Coote ML
J Chem Theory Comput; 2019 Dec; 15(12):6958-6967. PubMed ID: 31657916
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
