328 related articles for article (PubMed ID: 16375464)
1. Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.
Heyden A; Bell AT; Keil FJ
J Chem Phys; 2005 Dec; 123(22):224101. PubMed ID: 16375464
[TBL] [Abstract][Full Text] [Related]
2. Comparison of methods for finding saddle points without knowledge of the final states.
Olsen RA; Kroes GJ; Henkelman G; Arnaldsson A; Jónsson H
J Chem Phys; 2004 Nov; 121(20):9776-92. PubMed ID: 15549851
[TBL] [Abstract][Full Text] [Related]
3. A growing string method for determining transition states: comparison to the nudged elastic band and string methods.
Peters B; Heyden A; Bell AT; Chakraborty A
J Chem Phys; 2004 May; 120(17):7877-86. PubMed ID: 15267702
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Transition state-finding strategies for use with the growing string method.
Goodrow A; Bell AT; Head-Gordon M
J Chem Phys; 2009 Jun; 130(24):244108. PubMed ID: 19566143
[TBL] [Abstract][Full Text] [Related]
6. Superlinearly converging dimer method for transition state search.
Kästner J; Sherwood P
J Chem Phys; 2008 Jan; 128(1):014106. PubMed ID: 18190184
[TBL] [Abstract][Full Text] [Related]
7. Optimization methods for finding minimum energy paths.
Sheppard D; Terrell R; Henkelman G
J Chem Phys; 2008 Apr; 128(13):134106. PubMed ID: 18397052
[TBL] [Abstract][Full Text] [Related]
8. DL-FIND: an open-source geometry optimizer for atomistic simulations.
Kästner J; Carr JM; Keal TW; Thiel W; Wander A; Sherwood P
J Phys Chem A; 2009 Oct; 113(43):11856-65. PubMed ID: 19639948
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Mode-tracking based stationary-point optimization.
Bergeler M; Herrmann C; Reiher M
J Comput Chem; 2015 Jul; 36(19):1429-38. PubMed ID: 26073318
[TBL] [Abstract][Full Text] [Related]
11. Methods for finding transition states on reduced potential energy surfaces.
Burger SK; Ayers PW
J Chem Phys; 2010 Jun; 132(23):234110. PubMed ID: 20572692
[TBL] [Abstract][Full Text] [Related]
12. Finding the transition state without initial guess: the growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.
Quapp W
J Comput Chem; 2007 Aug; 28(11):1834-47. PubMed ID: 17342714
[TBL] [Abstract][Full Text] [Related]
13. Automated Transition State Searches without Evaluating the Hessian.
Mallikarjun Sharada S; Zimmerman PM; Bell AT; Head-Gordon M
J Chem Theory Comput; 2012 Dec; 8(12):5166-74. PubMed ID: 26593206
[TBL] [Abstract][Full Text] [Related]
14. A hierarchical transition state search algorithm.
Del Campo JM; Köster AM
J Chem Phys; 2008 Jul; 129(2):024107. PubMed ID: 18624516
[TBL] [Abstract][Full Text] [Related]
15. A growing string method for the reaction pathway defined by a Newton trajectory.
Quapp W
J Chem Phys; 2005 May; 122(17):174106. PubMed ID: 15910022
[TBL] [Abstract][Full Text] [Related]
16. Efficient exploration of reaction paths via a freezing string method.
Behn A; Zimmerman PM; Bell AT; Head-Gordon M
J Chem Phys; 2011 Dec; 135(22):224108. PubMed ID: 22168681
[TBL] [Abstract][Full Text] [Related]
17. Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.
Tishchenko O; Truhlar DG
J Chem Phys; 2010 Feb; 132(8):084109. PubMed ID: 20192292
[TBL] [Abstract][Full Text] [Related]
18. Efficient softest mode finding in transition states calculations.
Leng J; Gao W; Shang C; Liu ZP
J Chem Phys; 2013 Mar; 138(9):094110. PubMed ID: 23485280
[TBL] [Abstract][Full Text] [Related]
19. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches.
Sharada SM; Bell AT; Head-Gordon M
J Chem Phys; 2014 Apr; 140(16):164115. PubMed ID: 24784261
[TBL] [Abstract][Full Text] [Related]
20. Biased gradient squared descent saddle point finding method.
Duncan J; Wu Q; Promislow K; Henkelman G
J Chem Phys; 2014 May; 140(19):194102. PubMed ID: 24852525
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]