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Items: 1 to 20 of 103

1.

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.

2.

Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters.

Fiedler L, Leverentz HR, Nachimuthu S, Friedrich J, Truhlar DG.

J Chem Theory Comput. 2014 Aug 12;10(8):3129-39. doi: 10.1021/ct5003169.

PMID:
26588284
3.

Polarized Molecular Orbital Model Chemistry. II. The PMO Method.

Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J.

J Chem Theory Comput. 2011 Apr 12;7(4):857-867.

5.
6.

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
7.

A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.

Nachimuthu S, Gao J, Truhlar DG.

Chem Phys. 2012 May 26;400:8-12. Epub 2012 Mar 6.

8.

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.

Sorkin A, Truhlar DG, Amin EA.

J Chem Theory Comput. 2009 May 12;5(5):1254-65. doi: 10.1021/ct900038m. Epub 2009 Apr 2.

PMID:
26609716
9.

The hpCADD NDDO Hamiltonian: Parametrization.

Thomas HB, Hennemann M, Kibies P, Hoffgaard F, Güssregen S, Hessler G, Kast SM, Clark T.

J Chem Inf Model. 2017 Aug 28;57(8):1907-1922. doi: 10.1021/acs.jcim.7b00080. Epub 2017 Aug 2.

PMID:
28700231
10.

Why many semiempirical molecular orbital theories fail for liquid water and how to fix them.

Welborn M, Chen J, Wang LP, Van Voorhis T.

J Comput Chem. 2015 May 5;36(12):934-9. doi: 10.1002/jcc.23887. Epub 2015 Mar 12.

PMID:
25766721
12.

Self-consistent polarization neglect of diatomic differential overlap: application to water clusters.

Chang DT, Schenter GK, Garrett BC.

J Chem Phys. 2008 Apr 28;128(16):164111. doi: 10.1063/1.2905230.

PMID:
18447425
13.

An optimum strategy for solution chemistry using semiempirical molecular orbital method: importance of description of charge distribution.

Takenaka N, Koyano Y, Nakagawa Y, Nagaoka M.

J Comput Chem. 2010 Apr 30;31(6):1287-96. doi: 10.1002/jcc.21416.

PMID:
19847779
14.

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations.

Fiedler L, Gao J, Truhlar DG.

J Chem Theory Comput. 2011 Apr 12;7(4):852-856. Epub 2011 Mar 3.

15.

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
16.
17.

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.

Mazack MJ, Gao J.

J Chem Phys. 2014 May 28;140(20):204501. doi: 10.1063/1.4875922.

18.
19.

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
20.

AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems.

Govender K, Gao J, Naidoo KJ.

J Chem Theory Comput. 2014;10:4694-4707.

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