Götz AW - Search Results

1

On the representation of many-body interactions in water.

Medders GR, Götz AW, Morales MA, Bajaj P, Paesani F. Medders GR, et al. Among authors: gotz aw. J Chem Phys. 2015 Sep 14;143(10):104102. doi: 10.1063/1.4930194. J Chem Phys. 2015. PMID: 26374013

2

Calculation of nuclear spin-spin coupling constants using frozen density embedding.

Götz AW, Autschbach J, Visscher L. Götz AW, et al. J Chem Phys. 2014 Mar 14;140(10):104107. doi: 10.1063/1.4864053. J Chem Phys. 2014. PMID: 24628152

3

Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems.

Park K, Götz AW, Walker RC, Paesani F. Park K, et al. Among authors: gotz aw. J Chem Theory Comput. 2012 Aug 14;8(8):2868-77. doi: 10.1021/ct300331f. Epub 2012 Jul 11. J Chem Theory Comput. 2012. PMID: 26592126

4

Toward Chemical Accuracy in the Description of Ion-Water Interactions through Many-Body Representations. I. Halide-Water Dimer Potential Energy Surfaces.

Bajaj P, Götz AW, Paesani F. Bajaj P, et al. Among authors: gotz aw. J Chem Theory Comput. 2016 Jun 14;12(6):2698-705. doi: 10.1021/acs.jctc.6b00302. Epub 2016 May 12. J Chem Theory Comput. 2016. PMID: 27145081

5

The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions.

Riera M, Götz AW, Paesani F. Riera M, et al. Among authors: gotz aw. Phys Chem Chem Phys. 2016 Nov 9;18(44):30334-30343. doi: 10.1039/c6cp02553f. Phys Chem Chem Phys. 2016. PMID: 27711564

6

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice.

Reddy SK, Straight SC, Bajaj P, Huy Pham C, Riera M, Moberg DR, Morales MA, Knight C, Götz AW, Paesani F. Reddy SK, et al. Among authors: gotz aw. J Chem Phys. 2016 Nov 21;145(19):194504. doi: 10.1063/1.4967719. J Chem Phys. 2016. PMID: 27875875

7

Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy.

Brown SE, Götz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F. Brown SE, et al. Among authors: gotz aw. J Am Chem Soc. 2017 May 24;139(20):7082-7088. doi: 10.1021/jacs.7b03143. Epub 2017 May 12. J Am Chem Soc. 2017. PMID: 28464604

8

Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.

Riera M, Mardirossian N, Bajaj P, Götz AW, Paesani F. Riera M, et al. Among authors: gotz aw. J Chem Phys. 2017 Oct 28;147(16):161715. doi: 10.1063/1.4993213. J Chem Phys. 2017. PMID: 29096469

9

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.

Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F. Nguyen TT, et al. Among authors: gotz aw. J Chem Phys. 2018 Jun 28;148(24):241725. doi: 10.1063/1.5024577. J Chem Phys. 2018. PMID: 29960316 Free article.

10

Low-order many-body interactions determine the local structure of liquid water.

Riera M, Lambros E, Nguyen TT, Götz AW, Paesani F. Riera M, et al. Among authors: gotz aw. Chem Sci. 2019 Jul 26;10(35):8211-8218. doi: 10.1039/c9sc03291f. eCollection 2019 Sep 21. Chem Sci. 2019. PMID: 32133122 Free PMC article.

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