Kühne TD - Search Results

1

Surface tension of ab initio liquid water at the water-air interface.

Nagata Y, Ohto T, Bonn M, Kühne TD. Nagata Y, et al. Among authors: kuhne td. J Chem Phys. 2016 May 28;144(20):204705. doi: 10.1063/1.4951710. J Chem Phys. 2016. PMID: 27250323

2

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.

Khaliullin RZ, Kühne TD. Khaliullin RZ, et al. Among authors: kuhne td. Phys Chem Chem Phys. 2013 Oct 14;15(38):15746-66. doi: 10.1039/c3cp51039e. Epub 2013 Aug 9. Phys Chem Chem Phys. 2013. PMID: 23928575

3

"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer.

Spura T, Elgabarty H, Kühne TD. Spura T, et al. Among authors: kuhne td. Phys Chem Chem Phys. 2015 Jun 14;17(22):14355-9. doi: 10.1039/c4cp05192k. Phys Chem Chem Phys. 2015. PMID: 25650366

4

Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab initio Raman spectroscopy simulation.

Partovi-Azar P, Kühne TD, Kaghazchi P. Partovi-Azar P, et al. Among authors: kuhne td. Phys Chem Chem Phys. 2015 Sep 14;17(34):22009-14. doi: 10.1039/c5cp02781k. Epub 2015 Aug 3. Phys Chem Chem Phys. 2015. PMID: 26235886

5

Vibrational Spectroscopy and Dynamics of Water.

Perakis F, Marco LD, Shalit A, Tang F, Kann ZR, Kühne TD, Torre R, Bonn M, Nagata Y. Perakis F, et al. Among authors: kuhne td. Chem Rev. 2016 Jul 13;116(13):7590-607. doi: 10.1021/acs.chemrev.5b00640. Epub 2016 Apr 20. Chem Rev. 2016. PMID: 27096701

6

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.

Köster A, Spura T, Rutkai G, Kessler J, Wiebeler H, Vrabec J, Kühne TD. Köster A, et al. Among authors: kuhne td. J Comput Chem. 2016 Jul 15;37(19):1828-38. doi: 10.1002/jcc.24398. Epub 2016 May 27. J Comput Chem. 2016. PMID: 27232117

7

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo.

Azadi S, Kühne TD. Azadi S, et al. Among authors: kuhne td. J Chem Phys. 2017 Feb 28;146(8):084503. doi: 10.1063/1.4976836. J Chem Phys. 2017. PMID: 28249461 Free article.

8

Nuclear quantum effects on the vibrational dynamics of liquid water.

Ojha D, Henao A, Kühne TD. Ojha D, et al. Among authors: kuhne td. J Chem Phys. 2018 Mar 14;148(10):102328. doi: 10.1063/1.5005500. J Chem Phys. 2018. PMID: 29544291

9

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface.

Ohto T, Dodia M, Xu J, Imoto S, Tang F, Zysk F, Kühne TD, Shigeta Y, Bonn M, Wu X, Nagata Y. Ohto T, et al. Among authors: kuhne td. J Phys Chem Lett. 2019 Sep 5;10(17):4914-4919. doi: 10.1021/acs.jpclett.9b01983. Epub 2019 Aug 13. J Phys Chem Lett. 2019. PMID: 31393136 Free PMC article.

10

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H₂ O and D₂ O.

Clark T, Heske J, Kühne TD. Clark T, et al. Among authors: kuhne td. Chemphyschem. 2019 Oct 2;20(19):2461-2465. doi: 10.1002/cphc.201900839. Epub 2019 Sep 10. Chemphyschem. 2019. PMID: 31449714 Free PMC article.

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