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Items: 1 to 20 of 149

1.

Physically-motivated force fields from symmetry-adapted perturbation theory.

McDaniel JG, Schmidt JR.

J Phys Chem A. 2013 Mar 14;117(10):2053-66. doi: 10.1021/jp3108182. Epub 2013 Feb 6.

PMID:
23343200
2.

Physically motivated, robust, ab initio force fields for CO2 and N2.

Yu K, McDaniel JG, Schmidt JR.

J Phys Chem B. 2011 Aug 25;115(33):10054-63. doi: 10.1021/jp204563n. Epub 2011 Aug 2.

PMID:
21736354
3.

Transferable next-generation force fields from simple liquids to complex materials.

Schmidt JR, Yu K, McDaniel JG.

Acc Chem Res. 2015 Mar 17;48(3):548-56. doi: 10.1021/ar500272n. Epub 2015 Feb 17.

PMID:
25688596
4.

Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.

Ansorg K, Tafipolsky M, Engels B.

J Phys Chem B. 2013 Sep 5;117(35):10093-102. doi: 10.1021/jp403578r. Epub 2013 Aug 21.

PMID:
23924321
5.

First-principles many-body force fields from the gas phase to liquid: a "universal" approach.

McDaniel JG, Schmidt JR.

J Phys Chem B. 2014 Jul 17;118(28):8042-53. doi: 10.1021/jp501128w. Epub 2014 Apr 2.

PMID:
24655231
6.

Many-body effects are essential in a physically motivated CO2 force field.

Yu K, Schmidt JR.

J Chem Phys. 2012 Jan 21;136(3):034503. doi: 10.1063/1.3672810.

PMID:
22280763
7.

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.

Zgarbová M, Otyepka M, Sponer J, Hobza P, Jurecka P.

Phys Chem Chem Phys. 2010 Sep 21;12(35):10476-93. doi: 10.1039/c002656e. Epub 2010 Jul 5.

PMID:
20603660
8.

Thermodynamic properties for applications in chemical industry via classical force fields.

Guevara-Carrion G, Hasse H, Vrabec J.

Top Curr Chem. 2012;307:201-49. doi: 10.1007/128_2011_164. Review.

PMID:
21678137
9.

A polarizable ellipsoidal force field for halogen bonds.

Du L, Gao J, Bi F, Wang L, Liu C.

J Comput Chem. 2013 Sep 5;34(23):2032-40. doi: 10.1002/jcc.23362. Epub 2013 Jun 26.

PMID:
23804187
10.

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions.

Vandenbrande S, Waroquier M, Speybroeck VV, Verstraelen T.

J Chem Theory Comput. 2017 Jan 10;13(1):161-179. doi: 10.1021/acs.jctc.6b00969. Epub 2016 Dec 9.

PMID:
27935712
11.

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory.

McDaniel JG, Schmidt JR.

Annu Rev Phys Chem. 2016 May 27;67:467-88. doi: 10.1146/annurev-physchem-040215-112047. Epub 2016 Mar 16.

PMID:
27070322
12.

Determination of structure and properties of molecular crystals from first principles.

Szalewicz K.

Acc Chem Res. 2014 Nov 18;47(11):3266-74. doi: 10.1021/ar500275m. Epub 2014 Oct 29.

PMID:
25354310
13.

S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP.

J Phys Chem A. 2014 Sep 4;118(35):7598-612. doi: 10.1021/jp5051657. Epub 2014 Jun 19.

PMID:
24878003
14.
15.

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

Choi E, McDaniel JG, Schmidt JR, Yethiraj A.

J Phys Chem Lett. 2014 Aug 7;5(15):2670-4. doi: 10.1021/jz5010945. Epub 2014 Jul 24.

PMID:
26277961
16.

A new force field (ECEPP-05) for peptides, proteins, and organic molecules.

Arnautova YA, Jagielska A, Scheraga HA.

J Phys Chem B. 2006 Mar 16;110(10):5025-44.

PMID:
16526746
17.

Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study.

Esrafili MD.

J Mol Model. 2012 May;18(5):2003-11. doi: 10.1007/s00894-011-1221-2. Epub 2011 Aug 30.

PMID:
21877151
18.

Comparison of intermolecular interaction energies from SAPT and DFT including empirical dispersion contributions.

Hesselmann A.

J Phys Chem A. 2011 Oct 20;115(41):11321-30. doi: 10.1021/jp205031e. Epub 2011 Aug 2.

PMID:
21806071
19.

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.

Lao KU, Herbert JM.

J Chem Phys. 2013 Jul 21;139(3):034107. doi: 10.1063/1.4813523. Erratum in: J Chem Phys. 2014 Mar 21;140(11):119901.

PMID:
23883010
20.

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

Mobley DL, Dumont E, Chodera JD, Dill KA.

J Phys Chem B. 2007 Mar 8;111(9):2242-54. Epub 2007 Feb 10. Erratum in: J Phys Chem B. 2011 Feb 10;115(5):1329-32.

PMID:
17291029

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