Wikfeldt KT - Search Results

1

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.

Cisneros GA, Wikfeldt KT, Ojamäe L, Lu J, Xu Y, Torabifard H, Bartók AP, Csányi G, Molinero V, Paesani F. Cisneros GA, et al. Among authors: wikfeldt kt. Chem Rev. 2016 Jul 13;116(13):7501-28. doi: 10.1021/acs.chemrev.5b00644. Epub 2016 May 17. Chem Rev. 2016. PMID: 27186804 Free PMC article. Review.

2

The inhomogeneous structure of water at ambient conditions.

Huang C, Wikfeldt KT, Tokushima T, Nordlund D, Harada Y, Bergmann U, Niebuhr M, Weiss TM, Horikawa Y, Leetmaa M, Ljungberg MP, Takahashi O, Lenz A, Ojamäe L, Lyubartsev AP, Shin S, Pettersson LG, Nilsson A. Huang C, et al. Among authors: wikfeldt kt. Proc Natl Acad Sci U S A. 2009 Sep 8;106(36):15214-8. doi: 10.1073/pnas.0904743106. Epub 2009 Aug 13. Proc Natl Acad Sci U S A. 2009. PMID: 19706484 Free PMC article.

3

A transferable H2O interaction potential based on a single center multipole expansion: SCME.

Wikfeldt KT, Batista ER, Vila FD, Jónsson H. Wikfeldt KT, et al. Phys Chem Chem Phys. 2013 Oct 21;15(39):16542-56. doi: 10.1039/c3cp52097h. Epub 2013 Aug 15. Phys Chem Chem Phys. 2013. PMID: 23949215

4

Radial distribution functions of water: Models vs experiments.

Camisasca G, Pathak H, Wikfeldt KT, Pettersson LGM. Camisasca G, et al. Among authors: wikfeldt kt. J Chem Phys. 2019 Jul 28;151(4):044502. doi: 10.1063/1.5100871. J Chem Phys. 2019. PMID: 31370526

5

The structural validity of various thermodynamical models of supercooled water.

Pathak H, Palmer JC, Schlesinger D, Wikfeldt KT, Sellberg JA, Pettersson LG, Nilsson A. Pathak H, et al. Among authors: wikfeldt kt. J Chem Phys. 2016 Oct 7;145(13):134507. doi: 10.1063/1.4963913. J Chem Phys. 2016. PMID: 27782436

6

Triplet correlation functions in liquid water.

Dhabal D, Singh M, Wikfeldt KT, Chakravarty C. Dhabal D, et al. Among authors: wikfeldt kt. J Chem Phys. 2014 Nov 7;141(17):174504. doi: 10.1063/1.4898755. J Chem Phys. 2014. PMID: 25381528

7

Diffraction and IR/Raman data do not prove tetrahedral water.

Leetmaa M, Wikfeldt KT, Ljungberg MP, Odelius M, Swenson J, Nilsson A, Pettersson LG. Leetmaa M, et al. Among authors: wikfeldt kt. J Chem Phys. 2008 Aug 28;129(8):084502. doi: 10.1063/1.2968550. J Chem Phys. 2008. PMID: 19044830

8

The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water.

Schlesinger D, Wikfeldt KT, Skinner LB, Benmore CJ, Nilsson A, Pettersson LG. Schlesinger D, et al. Among authors: wikfeldt kt. J Chem Phys. 2016 Aug 28;145(8):084503. doi: 10.1063/1.4961404. J Chem Phys. 2016. PMID: 27586931

9

Spatially inhomogeneous bimodal inherent structure of simulated liquid water.

Wikfeldt KT, Nilsson A, Pettersson LG. Wikfeldt KT, et al. Phys Chem Chem Phys. 2011 Nov 28;13(44):19918-24. doi: 10.1039/c1cp22076d. Epub 2011 Sep 14. Phys Chem Chem Phys. 2011. PMID: 21915406

10

Oxygen-oxygen correlations in liquid water: addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique.

Wikfeldt KT, Leetmaa M, Mace A, Nilsson A, Pettersson LG. Wikfeldt KT, et al. J Chem Phys. 2010 Mar 14;132(10):104513. doi: 10.1063/1.3330752. J Chem Phys. 2010. PMID: 20232977

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