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Results: 1 to 20 of 94

1.

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.

Stewart JJ.

J Mol Model. 2013 Jan;19(1):1-32. doi: 10.1007/s00894-012-1667-x. Epub 2012 Nov 28.

PMID:
23187683
[PubMed]
Free PMC Article
2.

Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.

Stewart JJ.

J Mol Model. 2007 Dec;13(12):1173-213. Epub 2007 Sep 9.

PMID:
17828561
[PubMed - indexed for MEDLINE]
Free PMC Article
3.

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.

Dutra JD, Filho MA, Rocha GB, Freire RO, Simas AM, Stewart JJ.

J Chem Theory Comput. 2013 Aug 13;9(8):3333-3341.

PMID:
24163641
[PubMed]
Free PMC Article
4.

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 21;110(50):13551-9.

PMID:
17165882
[PubMed]
5.

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.

Tubert-Brohman I, GuimarĂ£es CR, Repasky MP, Jorgensen WL.

J Comput Chem. 2004 Jan 15;25(1):138-50.

PMID:
14635001
[PubMed]
6.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
[PubMed - indexed for MEDLINE]
7.

PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.

Repasky MP, Chandrasekhar J, Jorgensen WL.

J Comput Chem. 2002 Dec;23(16):1601-22.

PMID:
12395428
[PubMed]
8.

Application of the PM6 method to modeling proteins.

Stewart JJ.

J Mol Model. 2009 Jul;15(7):765-805. doi: 10.1007/s00894-008-0420-y. Epub 2008 Dec 10.

PMID:
19066990
[PubMed - indexed for MEDLINE]
9.

Heats of formation of boron hydride anions and dianions and their ammonium salts [BnHmy-][NH4+]y with y=1-2.

Nguyen MT, Matus MH, Dixon DA.

Inorg Chem. 2007 Sep 3;46(18):7561-70. Epub 2007 Aug 11.

PMID:
17691770
[PubMed]
10.

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.

PMID:
11908087
[PubMed]
11.

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.

Isegawa M, Fiedler L, Leverentz HR, Wang Y, Nachimuthu S, Gao J, Truhlar DG.

J Chem Theory Comput. 2013 Jan 8;9(1):33-45.

PMID:
23704835
[PubMed]
Free PMC Article
12.
13.

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 5;111(26):5743-50. Epub 2007 Jun 8.

PMID:
17555305
[PubMed]
14.

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.

Gaus M, Lu X, Elstner M, Cui Q.

J Chem Theory Comput. 2014 Apr 8;10(4):1518-1537. Epub 2014 Mar 12.

PMID:
24803865
[PubMed]
15.

Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3.

Matus MH, Anderson KD, Camaioni DM, Autrey ST, Dixon DA.

J Phys Chem A. 2007 May 24;111(20):4411-21. Epub 2007 Apr 20.

PMID:
17444621
[PubMed]
16.

Upflow anaerobic sludge blanket reactor--a review.

Bal AS, Dhagat NN.

Indian J Environ Health. 2001 Apr;43(2):1-82. Review.

PMID:
12397675
[PubMed - indexed for MEDLINE]
17.

Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets.

Horn AH, Clark T.

J Mol Model. 2007 Feb;13(2):381-92. Epub 2006 Aug 22.

PMID:
16924559
[PubMed - indexed for MEDLINE]
18.
19.

Thermochemistry of new molecular species: SBr and HSBr.

Ornellas FR.

J Chem Phys. 2007 May 28;126(20):204314.

PMID:
17552769
[PubMed]
20.

Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.

Shyichuk A, Runowski M, Lis S, Kaczkowski J, Jezierski A.

J Comput Chem. 2014 Nov 18. doi: 10.1002/jcc.23789. [Epub ahead of print]

PMID:
25408279
[PubMed - as supplied by publisher]
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