157 related articles for article (PubMed ID: 26073318)
1. 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]
2. 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]
3. 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]
4. Unification of algorithms for minimum mode optimization.
Zeng Y; Xiao P; Henkelman G
J Chem Phys; 2014 Jan; 140(4):044115. PubMed ID: 25669513
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Intensity tracking for theoretical infrared spectroscopy of large molecules.
Luber S; Neugebauer J; Reiher M
J Chem Phys; 2009 Feb; 130(6):064105. PubMed ID: 19222265
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Reliable Transition State Searches Integrated with the Growing String Method.
Zimmerman P
J Chem Theory Comput; 2013 Jul; 9(7):3043-50. PubMed ID: 26583985
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Selective calculation of high-intensity vibrations in molecular resonance Raman spectra.
Kiewisch K; Neugebauer J; Reiher M
J Chem Phys; 2008 Nov; 129(20):204103. PubMed ID: 19045848
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Finding mechanochemical pathways and barriers without transition state search.
Avdoshenko SM; Makarov DE
J Chem Phys; 2015 May; 142(17):174106. PubMed ID: 25956089
[TBL] [Abstract][Full Text] [Related]
13. Single-ended transition state finding with the growing string method.
Zimmerman PM
J Comput Chem; 2015 Apr; 36(9):601-11. PubMed ID: 25581279
[TBL] [Abstract][Full Text] [Related]
14. All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method.
Kaledin AL; Kaledin M; Bowman JM
J Chem Theory Comput; 2006 Jan; 2(1):166-74. PubMed ID: 26626391
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Gradient-based direct normal-mode analysis.
Kaledin AL
J Chem Phys; 2005 May; 122(18):184106. PubMed ID: 15918693
[TBL] [Abstract][Full Text] [Related]
17. Vibronic-structure tracking: a shortcut for vibrationally resolved UV/Vis-spectra calculations.
Barton D; König C; Neugebauer J
J Chem Phys; 2014 Oct; 141(16):164115. PubMed ID: 25362280
[TBL] [Abstract][Full Text] [Related]
18. Improved initial guess for minimum energy path calculations.
Smidstrup S; Pedersen A; Stokbro K; Jónsson H
J Chem Phys; 2014 Jun; 140(21):214106. PubMed ID: 24907989
[TBL] [Abstract][Full Text] [Related]
19. Transiting the molecular potential energy surface along low energy pathways: the TRREAT algorithm.
Campañá C; Miller RE
J Comput Chem; 2013 Nov; 34(29):2502-13. PubMed ID: 24018749
[TBL] [Abstract][Full Text] [Related]
20. Using bonding to guide transition state optimization.
Birkholz AB; Schlegel HB
J Comput Chem; 2015 Jun; 36(15):1157-66. PubMed ID: 25847703
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]