138 related articles for article (PubMed ID: 16833604)
1. Computational study of the Stone-Wales transformation in C36.
Jin YF; Hao C
J Phys Chem A; 2005 Mar; 109(12):2875-7. PubMed ID: 16833604
[TBL] [Abstract][Full Text] [Related]
2. Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states.
Bettinger HF; Yakobson BI; Scuseria GE
J Am Chem Soc; 2003 May; 125(18):5572-80. PubMed ID: 12720471
[TBL] [Abstract][Full Text] [Related]
3. Hydrogen atom mediated Stone-Wales rearrangement of pyracyclene: a model for annealing in fullerene formation.
Nimlos MR; Filley J; McKinnon JT
J Phys Chem A; 2005 Nov; 109(43):9896-903. PubMed ID: 16833306
[TBL] [Abstract][Full Text] [Related]
4. Anisotropic superfluidity of (4)He on a C36 fullerene molecule.
Park S; Kim B; Kwon Y
J Chem Phys; 2015 Sep; 143(10):104311. PubMed ID: 26374039
[TBL] [Abstract][Full Text] [Related]
5. Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation.
Wang W; Dang J; Zhao X
Phys Chem Chem Phys; 2011 Aug; 13(32):14629-35. PubMed ID: 21755096
[TBL] [Abstract][Full Text] [Related]
6. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.
Bertini L; Greco C; De Gioia L; Fantucci P
J Phys Chem A; 2009 May; 113(19):5657-70. PubMed ID: 19378958
[TBL] [Abstract][Full Text] [Related]
7. Ge3H(n)- anions (n = 0-5) and their neutral analogues: a theoretical investigation on the structure, stability, and thermochemistry.
Antoniotti P; Borocci S; Grandinetti F
J Phys Chem A; 2006 Aug; 110(30):9429-37. PubMed ID: 16869693
[TBL] [Abstract][Full Text] [Related]
8. Structures, stabilities, and electronic and optical properties of C62 fullerene isomers.
Cui YH; Chen DL; Tian WQ; Feng JK
J Phys Chem A; 2007 Aug; 111(32):7933-9. PubMed ID: 17629257
[TBL] [Abstract][Full Text] [Related]
9. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
Khvostichenko D; Choi A; Boulatov R
J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
[TBL] [Abstract][Full Text] [Related]
10. Concerted and stepwise reaction mechanisms for the addition of ozone to acetylene: a computational study.
Chan WT; Weng C; Goddard JD
J Phys Chem A; 2007 Jun; 111(22):4792-803. PubMed ID: 17500541
[TBL] [Abstract][Full Text] [Related]
11. Isomers of C36 and free energy criteria for cluster growth.
Gao J; Lin ZZ; Ning XJ
J Chem Phys; 2007 May; 126(17):174309. PubMed ID: 17492865
[TBL] [Abstract][Full Text] [Related]
12. Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution.
Petrova T; Okovytyy S; Gorb L; Leszczynski J
J Phys Chem A; 2008 Jun; 112(23):5224-35. PubMed ID: 18491887
[TBL] [Abstract][Full Text] [Related]
13. Linear free energy relationship and kinetic isotope effects as measures for the transition state variation. A computational study.
Ammal SC; Mishima M; Yamataka H
J Org Chem; 2003 Oct; 68(20):7772-8. PubMed ID: 14510554
[TBL] [Abstract][Full Text] [Related]
14. Addition reaction of adamantylideneadamantane with Br2 and 2Br2: a computational study.
Islam SM; Poirier RA
J Phys Chem A; 2008 Jan; 112(1):152-9. PubMed ID: 18069807
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. 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]
17. Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.
Zyubin AS; Mebel AM; Hayashi M; Chang HC; Lin SH
J Comput Chem; 2009 Jan; 30(1):119-31. PubMed ID: 18548526
[TBL] [Abstract][Full Text] [Related]
18. Cluster model for the ionic product of water: accuracy and limitations of common density functional methods.
Svozil D; Jungwirth P
J Phys Chem A; 2006 Jul; 110(29):9194-9. PubMed ID: 16854033
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24.
An W; Shao N; Bulusu S; Zeng XC
J Chem Phys; 2008 Feb; 128(8):084301. PubMed ID: 18315040
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
