122 related articles for article (PubMed ID: 38177724)
1. Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model.
Duan C; Du Y; Jia H; Kulik HJ
Nat Comput Sci; 2023 Dec; 3(12):1045-1055. PubMed ID: 38177724
[TBL] [Abstract][Full Text] [Related]
2. Prediction of transition state structures of gas-phase chemical reactions via machine learning.
Choi S
Nat Commun; 2023 Mar; 14(1):1168. PubMed ID: 36859495
[TBL] [Abstract][Full Text] [Related]
3. Generating transition states of isomerization reactions with deep learning.
Pattanaik L; Ingraham JB; Grambow CA; Green WH
Phys Chem Chem Phys; 2020 Oct; 22(41):23618-23626. PubMed ID: 33112304
[TBL] [Abstract][Full Text] [Related]
4.
Vijay S; Venetos MC; Spotte-Smith EWC; Kaplan AD; Wen M; Persson KA
Chem Sci; 2024 Feb; 15(8):2923-2936. PubMed ID: 38404391
[TBL] [Abstract][Full Text] [Related]
5. Accessing the C-C transition state energy on transition metals.
Aljama H; Abild-Pedersen F
Phys Chem Chem Phys; 2019 Dec; 21(45):25328-25333. PubMed ID: 31701972
[TBL] [Abstract][Full Text] [Related]
6. Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes.
Xiao F; Sun X; Li Z; Li X
ACS Omega; 2020 Jun; 5(22):12777-12788. PubMed ID: 32548462
[TBL] [Abstract][Full Text] [Related]
7. Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Jacobson LD; Bochevarov AD; Watson MA; Hughes TF; Rinaldo D; Ehrlich S; Steinbrecher TB; Vaitheeswaran S; Philipp DM; Halls MD; Friesner RA
J Chem Theory Comput; 2017 Nov; 13(11):5780-5797. PubMed ID: 28957627
[TBL] [Abstract][Full Text] [Related]
8. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry.
Grambow CA; Pattanaik L; Green WH
Sci Data; 2020 May; 7(1):137. PubMed ID: 32385318
[TBL] [Abstract][Full Text] [Related]
9. Gauge Equivariant Neural Networks for Quantum Lattice Gauge Theories.
Luo D; Carleo G; Clark BK; Stokes J
Phys Rev Lett; 2021 Dec; 127(27):276402. PubMed ID: 35061436
[TBL] [Abstract][Full Text] [Related]
10. Hydroxyl radical reactions with adenine: reactant complexes, transition states, and product complexes.
Cheng Q; Gu J; Compaan KR; Schaefer HF
Chemistry; 2010 Oct; 16(39):11848-58. PubMed ID: 20878802
[TBL] [Abstract][Full Text] [Related]
11. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
Kinal A; Piecuch P
J Phys Chem A; 2007 Feb; 111(4):734-42. PubMed ID: 17249766
[TBL] [Abstract][Full Text] [Related]
12. Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states.
Goodrow A; Bell AT; Head-Gordon M
J Chem Phys; 2008 Nov; 129(17):174109. PubMed ID: 19045335
[TBL] [Abstract][Full Text] [Related]
13. Transition state structure and energetics of the N(2)O + X (X = Cl,Br) reactions.
Lesar A; Hodoscek M
J Chem Inf Comput Sci; 2002; 42(3):706-11. PubMed ID: 12086532
[TBL] [Abstract][Full Text] [Related]
14. Dynamical resonances in chemical reactions.
Wang T; Yang T; Xiao C; Sun Z; Zhang D; Yang X; Weichman ML; Neumark DM
Chem Soc Rev; 2018 Aug; 47(17):6744-6763. PubMed ID: 29955737
[TBL] [Abstract][Full Text] [Related]
15. Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning.
Heinen S; von Rudorff GF; von Lilienfeld OA
J Chem Phys; 2022 Dec; 157(22):221102. PubMed ID: 36546806
[TBL] [Abstract][Full Text] [Related]
16. Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states.
Husch T; Sun J; Cheng L; Lee SJR; Miller TF
J Chem Phys; 2021 Feb; 154(6):064108. PubMed ID: 33588560
[TBL] [Abstract][Full Text] [Related]
17. A quantum chemistry study of the Cl atom reaction with formaldehyde.
Gruber-Stadler M; Mühlhäuser M; Sellevåg SR; Nielsen CJ
J Phys Chem A; 2008 Jan; 112(1):9-22. PubMed ID: 18069803
[TBL] [Abstract][Full Text] [Related]
18. Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).
Foffi G; Pastore A; Piazza F; Temussi PA
Phys Biol; 2013 Aug; 10(4):040301. PubMed ID: 23912807
[TBL] [Abstract][Full Text] [Related]
19. Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition-State Bifurcations.
Chuang HH; Tantillo DJ; Hsu CP
J Chem Theory Comput; 2020 Jul; 16(7):4050-4060. PubMed ID: 32470303
[TBL] [Abstract][Full Text] [Related]
20.
; ; . PubMed ID:
[No Abstract] [Full Text] [Related]
[Next] [New Search]