292 related articles for article (PubMed ID: 17165882)
1. Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules.
Sattelmeyer KW; Tirado-Rives J; Jorgensen WL
J Phys Chem A; 2006 Dec; 110(50):13551-9. PubMed ID: 17165882
[TBL] [Abstract][Full Text] [Related]
2. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
Tubert-Brohman I; Guimarães CR; Repasky MP; Jorgensen WL
J Comput Chem; 2004 Jan; 25(1):138-50. PubMed ID: 14635001
[TBL] [Abstract][Full Text] [Related]
3. PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.
Repasky MP; Chandrasekhar J; Jorgensen WL
J Comput Chem; 2002 Dec; 23(16):1601-22. PubMed ID: 12395428
[TBL] [Abstract][Full Text] [Related]
4. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules.
Cai ZL; Lopez P; Reimers JR; Cui Q; Elstner M
J Phys Chem A; 2007 Jul; 111(26):5743-50. PubMed ID: 17555305
[TBL] [Abstract][Full Text] [Related]
5. Improved semiempirical heats of formation through the use of bond and group equivalents.
Repasky MP; Chandrasekhar J; Jorgensen WL
J Comput Chem; 2002 Mar; 23(4):498-510. PubMed ID: 11908087
[TBL] [Abstract][Full Text] [Related]
6. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
Rocha GB; Freire RO; Simas AM; Stewart JJ
J Comput Chem; 2006 Jul; 27(10):1101-11. PubMed ID: 16691568
[TBL] [Abstract][Full Text] [Related]
7. Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus.
Tubert-Brohman I; Guimarães CR; Jorgensen WL
J Chem Theory Comput; 2005; 1(5):817-23. PubMed ID: 19011692
[TBL] [Abstract][Full Text] [Related]
8. Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules.
Tirado-Rives J; Jorgensen WL
J Chem Theory Comput; 2008 Feb; 4(2):297-306. PubMed ID: 26620661
[TBL] [Abstract][Full Text] [Related]
9. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
Xie L; Liu H
J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
[TBL] [Abstract][Full Text] [Related]
10. Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.
Otte N; Scholten M; Thiel W
J Phys Chem A; 2007 Jul; 111(26):5751-5. PubMed ID: 17385847
[TBL] [Abstract][Full Text] [Related]
11. NO-MNDO: Reintroduction of the Overlap Matrix into MNDO.
Sattelmeyer KW; Tubert-Brohman I; Jorgensen WL
J Chem Theory Comput; 2006 Mar; 2(2):413-9. PubMed ID: 26626528
[TBL] [Abstract][Full Text] [Related]
12. Efficient calculation of heats of formation.
Ohlinger WS; Klunzinger PE; Deppmeier BJ; Hehre WJ
J Phys Chem A; 2009 Mar; 113(10):2165-75. PubMed ID: 19222177
[TBL] [Abstract][Full Text] [Related]
13. Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons.
Gaus M; Chou CP; Witek H; Elstner M
J Phys Chem A; 2009 Oct; 113(43):11866-81. PubMed ID: 19778029
[TBL] [Abstract][Full Text] [Related]
14. Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals.
da Silva G; Bozzelli JW
J Phys Chem A; 2006 Dec; 110(48):13058-67. PubMed ID: 17134166
[TBL] [Abstract][Full Text] [Related]
15. Are current semiempirical methods better than force fields? A study from the thermodynamics perspective.
Seabra Gde M; Walker RC; Roitberg AE
J Phys Chem A; 2009 Oct; 113(43):11938-48. PubMed ID: 19848431
[TBL] [Abstract][Full Text] [Related]
16. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
Grimme S
J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
[TBL] [Abstract][Full Text] [Related]
17. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
18. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.
Kromann JC; Steinmann C; Jensen JH
J Chem Phys; 2018 Sep; 149(10):104102. PubMed ID: 30219007
[TBL] [Abstract][Full Text] [Related]
19. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
20. Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 2. Elementary reaction paths.
Bauschlicher CW; Qi T; Reed EJ; Lenfant A; Lawson JW; Desai TG
J Phys Chem A; 2013 Nov; 117(44):11126-35. PubMed ID: 24093151
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
