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Items: 1 to 20 of 139

1.

Understanding cross-boundary events in ONIOM QM:QM' calculations.

Lundberg M.

J Comput Chem. 2012 Feb 5;33(4):406-15. doi: 10.1002/jcc.21982. Epub 2011 Nov 23.

PMID:
22109102
2.
3.

A QM/QM multilayer composite methodology: The ONIOM correlation consistent composite approach (ONIOM-ccCA).

Das SR, Williams TG, Drummond ML, Wilson AK.

J Phys Chem A. 2010 Sep 2;114(34):9394-7. doi: 10.1021/jp1060396.

PMID:
20701242
4.

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T.

J Chem Phys. 2008 Jan 21;128(3):034107. doi: 10.1063/1.2814164.

PMID:
18205488
5.

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

Parandekar PV, Hratchian HP, Raghavachari K.

J Chem Phys. 2008 Oct 14;129(14):145101. doi: 10.1063/1.2976570.

PMID:
19045166
7.

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations.

Wang B, Truhlar DG.

Phys Chem Chem Phys. 2011 Jun 14;13(22):10556-64. doi: 10.1039/c0cp02850a. Epub 2011 Mar 14.

PMID:
21403957
8.
9.

Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation.

Mayhall NJ, Raghavachari K.

J Chem Theory Comput. 2010 Oct 12;6(10):3131-6. doi: 10.1021/ct1004164.

PMID:
26616775
10.

QM/QM' Direct Molecular Dynamics of Water-Accelerated Diels-Alder Reaction.

Liu F, Yang Z, Mei Y, Houk KN.

J Phys Chem B. 2016 Jul 7;120(26):6250-4. doi: 10.1021/acs.jpcb.6b02336. Epub 2016 May 3.

PMID:
27092967
11.

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study.

Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C.

J Chem Theory Comput. 2014 Dec 9;10(12):5577-85. doi: 10.1021/ct500868s.

PMID:
26583240
12.

A toolkit to assist ONIOM calculations.

Tao P, Schlegel HB.

J Comput Chem. 2010 Sep;31(12):2363-9. doi: 10.1002/jcc.21524.

PMID:
20340103
13.

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules.

Schaefer P, Riccardi D, Cui Q.

J Chem Phys. 2005 Jul 1;123(1):014905.

PMID:
16035867
14.

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.

Rosta E, Klähn M, Warshel A.

J Phys Chem B. 2006 Feb 16;110(6):2934-41.

PMID:
16471904
15.
17.
18.

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.

Meier K, Thiel W, van Gunsteren WF.

J Comput Chem. 2012 Feb 5;33(4):363-78. doi: 10.1002/jcc.21962. Epub 2011 Dec 19.

PMID:
22180225
19.

Investigation of the mechanism of the cell wall DD-carboxypeptidase reaction of penicillin-binding protein 5 of Escherichia coli by quantum mechanics/molecular mechanics calculations.

Shi Q, Meroueh SO, Fisher JF, Mobashery S.

J Am Chem Soc. 2008 Jul 23;130(29):9293-303. doi: 10.1021/ja801727k. Epub 2008 Jun 25.

PMID:
18576637
20.

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