186 related articles for article (PubMed ID: 27544092)
21. A Quadratically-Converging Nudged Elastic Band Optimizer.
Bohner MU; Meisner J; Kästner J
J Chem Theory Comput; 2013 Aug; 9(8):3498-504. PubMed ID: 26584106
[TBL] [Abstract][Full Text] [Related]
22. Fast diffusion mechanism in Li
Stamminger AR; Ziebarth B; Mrovec M; Hammerschmidt T; Drautz R
RSC Adv; 2020 Mar; 10(18):10715-10722. PubMed ID: 35492947
[TBL] [Abstract][Full Text] [Related]
23. An automated nudged elastic band method.
Kolsbjerg EL; Groves MN; Hammer B
J Chem Phys; 2016 Sep; 145(9):094107. PubMed ID: 27608989
[TBL] [Abstract][Full Text] [Related]
24. A hybrid elastic band string algorithm for studies of enzymatic reactions.
Aleksandrov A; Field M
Phys Chem Chem Phys; 2012 Sep; 14(36):12544-53. PubMed ID: 22576234
[TBL] [Abstract][Full Text] [Related]
25. A modified nudged elastic band algorithm with adaptive spring lengths.
Mandelli D; Parrinello M
J Chem Phys; 2021 Aug; 155(7):074103. PubMed ID: 34418926
[TBL] [Abstract][Full Text] [Related]
26. Modified Single Iteration Synchronous-Transit Approach to Bound Diffusion Barriers for Solid-State Reactions.
Trottier RM; Millican SL; Musgrave CB
J Chem Theory Comput; 2020 Sep; 16(9):5912-5922. PubMed ID: 32786903
[TBL] [Abstract][Full Text] [Related]
27. Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.
Melander M; Laasonen K; Jónsson H
J Chem Theory Comput; 2015 Mar; 11(3):1055-62. PubMed ID: 26579757
[TBL] [Abstract][Full Text] [Related]
28. Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.
Cvitaš MT
J Chem Theory Comput; 2018 Mar; 14(3):1487-1500. PubMed ID: 29360359
[TBL] [Abstract][Full Text] [Related]
29. A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
Klimeš J; Bowler DR; Michaelides A
J Phys Condens Matter; 2010 Feb; 22(7):074203. PubMed ID: 21386381
[TBL] [Abstract][Full Text] [Related]
30. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following.
Ásgeirsson V; Birgisson BO; Bjornsson R; Becker U; Neese F; Riplinger C; Jónsson H
J Chem Theory Comput; 2021 Aug; 17(8):4929-4945. PubMed ID: 34275279
[TBL] [Abstract][Full Text] [Related]
31. Nudged-elastic band used to find reaction coordinates based on the free energy.
Bohner MU; Zeman J; Smiatek J; Arnold A; Kästner J
J Chem Phys; 2014 Feb; 140(7):074109. PubMed ID: 24559340
[TBL] [Abstract][Full Text] [Related]
32. A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite.
Bello TO; Alvim RS; Bresciani AE; Nascimento CAO; Alves RMB
J Mol Model; 2024 Jun; 30(7):231. PubMed ID: 38935147
[TBL] [Abstract][Full Text] [Related]
33. Adsorption, dissociation, penetration, and diffusion of N2 on and in bcc Fe: first-principles calculations.
Yeo SC; Han SS; Lee HM
Phys Chem Chem Phys; 2013 Apr; 15(14):5186-92. PubMed ID: 23455435
[TBL] [Abstract][Full Text] [Related]
34. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.
Denzel A; Haasdonk B; Kästner J
J Phys Chem A; 2019 Nov; 123(44):9600-9611. PubMed ID: 31617719
[TBL] [Abstract][Full Text] [Related]
35. Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor.
France-Lanord A; Asahi R; Leblanc B; Lee J; Wimmer E
Sci Rep; 2019 Oct; 9(1):15123. PubMed ID: 31641167
[TBL] [Abstract][Full Text] [Related]
36. Ab-lnitio study of neutral indium diffusion in uniaxially- and biaxially-strained silicon.
Kim YK; Cho BG; Park SY; Won T
J Nanosci Nanotechnol; 2008 Sep; 8(9):4565-8. PubMed ID: 19049059
[TBL] [Abstract][Full Text] [Related]
37. Nudged elastic band calculation of minimal energy paths for the conformational change of a GG non-canonical pair.
Mathews DH; Case DA
J Mol Biol; 2006 Apr; 357(5):1683-93. PubMed ID: 16487974
[TBL] [Abstract][Full Text] [Related]
38. Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect.
Udagawa T; Suzuki K; Tachikawa M
Chemphyschem; 2015 Oct; 16(15):3156-60. PubMed ID: 26295285
[TBL] [Abstract][Full Text] [Related]
39. Simple position and orientation preconditioning scheme for minimum energy path calculations.
Robertson C; Habershon S
J Comput Chem; 2021 Apr; 42(11):761-770. PubMed ID: 33617652
[TBL] [Abstract][Full Text] [Related]
40. Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.
Zimmermann NER; Hannah DC; Rong Z; Liu M; Ceder G; Haranczyk M; Persson KA
J Phys Chem Lett; 2018 Feb; 9(3):628-634. PubMed ID: 29320200
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]