144 related articles for article (PubMed ID: 30901012)
1. Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties.
Bettens T; Alonso M; Geerlings P; De Proft F
Phys Chem Chem Phys; 2019 Apr; 21(14):7378-7388. PubMed ID: 30901012
[TBL] [Abstract][Full Text] [Related]
2. Wandering through quantum-mechanochemistry: from concepts to reactivity and switches.
Alonso M; Bettens T; Eeckhoudt J; Geerlings P; De Proft F
Phys Chem Chem Phys; 2023 Dec; 26(1):21-35. PubMed ID: 38086672
[TBL] [Abstract][Full Text] [Related]
3. Quantum Chemical Strain Analysis For Mechanochemical Processes.
Stauch T; Dreuw A
Acc Chem Res; 2017 Apr; 50(4):1041-1048. PubMed ID: 28339186
[TBL] [Abstract][Full Text] [Related]
4. A novel method for the calculation of bond stretching force constants of diatomic molecules.
Kaya S; Kaya C; Obot IB; Islam N
Spectrochim Acta A Mol Biomol Spectrosc; 2016 Feb; 154():103-107. PubMed ID: 26519917
[TBL] [Abstract][Full Text] [Related]
5. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.
Geerlings P; Ayers PW; Toro-Labbé A; Chattaraj PK; De Proft F
Acc Chem Res; 2012 May; 45(5):683-95. PubMed ID: 22283422
[TBL] [Abstract][Full Text] [Related]
6. Franck-Condon Theory of Quantum Mechanochemistry.
Rybkin VV
J Phys Chem A; 2017 Aug; 121(30):5758-5762. PubMed ID: 28685567
[TBL] [Abstract][Full Text] [Related]
7. Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations.
De Proft F; Chattaraj PK; Ayers PW; Torrent-Sucarrat M; Elango M; Subramanian V; Giri S; Geerlings P
J Chem Theory Comput; 2008 Apr; 4(4):595-602. PubMed ID: 26620934
[TBL] [Abstract][Full Text] [Related]
8. Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations.
Chain FE; Romano E; Leyton P; Paipa C; Catalán CA; Fortuna M; Brandán SA
Spectrochim Acta A Mol Biomol Spectrosc; 2015; 150():381-9. PubMed ID: 26057092
[TBL] [Abstract][Full Text] [Related]
9. Influence of external force on properties and reactivity of disulfide bonds.
Iozzi MF; Helgaker T; Uggerud E
J Phys Chem A; 2011 Mar; 115(11):2308-15. PubMed ID: 21366304
[TBL] [Abstract][Full Text] [Related]
10. The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations.
Bettens T; Alonso M; Geerlings P; De Proft F
Chem Sci; 2019 Dec; 11(5):1431-1439. PubMed ID: 34123268
[TBL] [Abstract][Full Text] [Related]
11. The Nitrilimine-Alkene Cycloaddition Regioselectivity Rationalized by Density Functional Theory Reactivity Indices.
Molteni G; Ponti A
Molecules; 2017 Jan; 22(2):. PubMed ID: 28134786
[TBL] [Abstract][Full Text] [Related]
12. Molecular catch bonds and the anti-Hammond effect in polymer mechanochemistry.
Konda SS; Brantley JN; Varghese BT; Wiggins KM; Bielawski CW; Makarov DE
J Am Chem Soc; 2013 Aug; 135(34):12722-9. PubMed ID: 23905836
[TBL] [Abstract][Full Text] [Related]
13. Conceptual DFT: the chemical relevance of higher response functions.
Geerlings P; De Proft F
Phys Chem Chem Phys; 2008 Jun; 10(21):3028-42. PubMed ID: 18688366
[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. Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity.
Kochhar GS; Heverly-Coulson GS; Mosey NJ
Top Curr Chem; 2015; 369():37-96. PubMed ID: 26233311
[TBL] [Abstract][Full Text] [Related]
16. Understanding the Woodward-Hoffmann rules by using changes in electron density.
Ayers PW; Morell C; De Proft F; Geerlings P
Chemistry; 2007; 13(29):8240-7. PubMed ID: 17639522
[TBL] [Abstract][Full Text] [Related]
17. Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?
Hoffmann G; Tognetti V; Joubert L
J Mol Model; 2018 Sep; 24(10):281. PubMed ID: 30218204
[TBL] [Abstract][Full Text] [Related]
18. Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis.
Stauch T; Dreuw A
Chem Rev; 2016 Nov; 116(22):14137-14180. PubMed ID: 27767298
[TBL] [Abstract][Full Text] [Related]
19. Theoretical investigations of α,α,α-trifluoro-3, -p and o-nitrotoluene by means of density functional theory.
Yildirim G; Senol SD; Dogruer M; Ozturk O; Senol A; Tasci AT; Terzioglu C
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan; 85(1):271-82. PubMed ID: 22036315
[TBL] [Abstract][Full Text] [Related]
20. Woodward-Hoffmann rules in density functional theory: initial hardness response.
De Proft F; Ayers PW; Fias S; Geerlings P
J Chem Phys; 2006 Dec; 125(21):214101. PubMed ID: 17166009
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
