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Items: 1 to 20 of 121

1.

One-dimensional embedded cluster approach to modeling CdS nanowires.

Buckeridge J, Bromley ST, Walsh A, Woodley SM, Catlow CR, Sokol AA.

J Chem Phys. 2013 Sep 28;139(12):124101. doi: 10.1063/1.4820415.

PMID:
24089744
2.

Theoretical investigation of CO interaction with copper sites in zeolites: periodic DFT and hybrid quantum mechanical/interatomic potential function study.

Bludský O, Silhan M, Nachtigall P, Bucko T, Benco L, Hafner J.

J Phys Chem B. 2005 May 19;109(19):9631-8.

PMID:
16852159
3.

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
4.

Embedded correlated wavefunction schemes: theory and applications.

Libisch F, Huang C, Carter EA.

Acc Chem Res. 2014 Sep 16;47(9):2768-75. doi: 10.1021/ar500086h. Epub 2014 May 30.

PMID:
24873211
5.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
6.

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CR, Sherwood P, Sokol AA, Blum V, Reuter K.

J Chem Phys. 2014 Jul 14;141(2):024105. doi: 10.1063/1.4885816.

PMID:
25027997
8.

Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.

Wang X, Liu J, Zhang JZ, He X.

J Phys Chem A. 2013 Aug 15;117(32):7149-61. doi: 10.1021/jp400779t. Epub 2013 Mar 27.

PMID:
23452268
9.

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

Antony J, Grimme S, Liakos DG, Neese F.

J Phys Chem A. 2011 Oct 20;115(41):11210-20. doi: 10.1021/jp203963f. Epub 2011 Aug 15.

PMID:
21842894
10.

Accurate calculation and modeling of the adiabatic connection in density functional theory.

Teale AM, Coriani S, Helgaker T.

J Chem Phys. 2010 Apr 28;132(16):164115. doi: 10.1063/1.3380834.

PMID:
20441266
11.

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines.

Hagiwara Y, Ohta T, Tateno M.

J Phys Condens Matter. 2009 Feb 11;21(6):064234. doi: 10.1088/0953-8984/21/6/064234. Epub 2009 Jan 20.

PMID:
21715936
12.

Chromophore-Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein.

Daday C, Curutchet C, Sinicropi A, Mennucci B, Filippi C.

J Chem Theory Comput. 2015 Oct 13;11(10):4825-39. doi: 10.1021/acs.jctc.5b00650. Epub 2015 Sep 16.

PMID:
26574271
14.
15.

Electronic and geometric structures of the blue copper site of azurin investigated by QM/MM hybrid calculations.

Kang J, Ohta T, Hagiwara Y, Nishikawa K, Yamamoto T, Nagao H, Tateno M.

J Phys Condens Matter. 2009 Feb 11;21(6):064235. doi: 10.1088/0953-8984/21/6/064235. Epub 2009 Jan 20.

PMID:
21715937
16.

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Hafner J.

J Comput Chem. 2008 Oct;29(13):2044-78. doi: 10.1002/jcc.21057.

PMID:
18623101
17.

Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

Kevorkyants R, Wang X, Close DM, Pavanello M.

J Phys Chem B. 2013 Nov 14;117(45):13967-74. doi: 10.1021/jp405154d. Epub 2013 Oct 31.

PMID:
24131238
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20.

Classical polarization in hybrid QM/MM methods.

Illingworth CJ, Gooding SR, Winn PJ, Jones GA, Ferenczy GG, Reynolds CA.

J Phys Chem A. 2006 May 25;110(20):6487-97.

PMID:
16706406
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