138 related articles for article (PubMed ID: 28718926)
1. ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.
Díaz S; Brela MZ; Gutiérrez-Oliva S; Toro-Labbé A; Michalak A
J Comput Chem; 2017 Sep; 38(24):2076-2087. PubMed ID: 28718926
[TBL] [Abstract][Full Text] [Related]
2. ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems.
Talaga P; Brela MZ; Michalak A
J Mol Model; 2017 Dec; 24(1):27. PubMed ID: 29273840
[TBL] [Abstract][Full Text] [Related]
3. Applications of the ETS-NOCV method in descriptions of chemical reactions.
Mitoraj MP; Parafiniuk M; Srebro M; Handzlik M; Buczek A; Michalak A
J Mol Model; 2011 Sep; 17(9):2337-52. PubMed ID: 21445707
[TBL] [Abstract][Full Text] [Related]
4. A Combined Charge and Energy Decomposition Scheme for Bond Analysis.
Mitoraj MP; Michalak A; Ziegler T
J Chem Theory Comput; 2009 Apr; 5(4):962-75. PubMed ID: 26609605
[TBL] [Abstract][Full Text] [Related]
5. Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.
Szatyłowicz H; Krygowski TM; Guerra CF; Bickelhaupt FM
J Comput Chem; 2013 Mar; 34(8):696-705. PubMed ID: 23175468
[TBL] [Abstract][Full Text] [Related]
6. Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment.
Shen H; Wang Z; Head-Gordon M
J Chem Theory Comput; 2022 Dec; 18(12):7428-7441. PubMed ID: 36399401
[TBL] [Abstract][Full Text] [Related]
7. Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).
Mitoraj MP; Kurczab R; Boczar M; Michalak A
J Mol Model; 2010 Nov; 16(11):1789-95. PubMed ID: 20505966
[TBL] [Abstract][Full Text] [Related]
8. A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds.
Ndambuki S; Ziegler T
Inorg Chem; 2013 Apr; 52(7):3860-9. PubMed ID: 23480651
[TBL] [Abstract][Full Text] [Related]
9. Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies.
Cukrowski I; de Lange JH; Mitoraj M
J Phys Chem A; 2014 Jan; 118(3):623-37. PubMed ID: 24377828
[TBL] [Abstract][Full Text] [Related]
10. Multiple boron-boron bonds in neutral molecules: an insight from the extended transition state method and the natural orbitals for chemical valence scheme.
Mitoraj MP; Michalak A
Inorg Chem; 2011 Mar; 50(6):2168-74. PubMed ID: 21314143
[TBL] [Abstract][Full Text] [Related]
11. An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO
Sorbelli D; Belanzoni P; Belpassi L; Lee JW; Ciancaleoni G
J Comput Chem; 2022 Apr; 43(10):717-727. PubMed ID: 35194805
[TBL] [Abstract][Full Text] [Related]
12. Analysis of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2 based on the combined natural orbitals for chemical valence and extended transition state method.
Ndambuki S; Ziegler T
Inorg Chem; 2012 Jul; 51(14):7794-800. PubMed ID: 22731692
[TBL] [Abstract][Full Text] [Related]
13. Bonding in ammonia borane: an analysis based on the natural orbitals for chemical valence and the extended transition state method (ETS-NOCV).
Mitoraj MP
J Phys Chem A; 2011 Dec; 115(51):14708-16. PubMed ID: 22085293
[TBL] [Abstract][Full Text] [Related]
14. Theoretical description of halogen bonding - an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV).
Mitoraj MP; Michalak A
J Mol Model; 2013 Nov; 19(11):4681-8. PubMed ID: 22669533
[TBL] [Abstract][Full Text] [Related]
15. On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes.
Cukrowski I; Sagan F; Mitoraj MP
J Comput Chem; 2016 Dec; 37(32):2783-2798. PubMed ID: 27730662
[TBL] [Abstract][Full Text] [Related]
16. Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence.
Sagan F; Mitoraj MP
J Phys Chem A; 2019 May; 123(21):4616-4622. PubMed ID: 31058501
[TBL] [Abstract][Full Text] [Related]
17. In Silico Investigation of the Mechanism of Disulfide Bond Dissociation by New Frustrated Lewis Pairs.
Sinha S; Giri S
J Phys Chem A; 2024 Jan; 128(1):97-106. PubMed ID: 38149919
[TBL] [Abstract][Full Text] [Related]
18. Electronic structure and bonding of the dinuclear metal M
Menacer R; May A; Belkhiri L; Mousser A
J Mol Model; 2017 Nov; 23(12):358. PubMed ID: 29185066
[TBL] [Abstract][Full Text] [Related]
19. Role played by isopropyl substituents in stabilizing the putative triple bond in Ar'EEAr' [E = Si, Ge, Sn; Ar' = C6H3-2,6-(C6H3-2,6-Pr(i)2)2] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pr(i)3)2].
Seidu I; Seth M; Ziegler T
Inorg Chem; 2013 Aug; 52(15):8378-88. PubMed ID: 23855886
[TBL] [Abstract][Full Text] [Related]
20. Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes.
Mitoraj M; Michalak A
J Mol Model; 2007 Feb; 13(2):347-55. PubMed ID: 17024408
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
