The Center for Computation and Theory of Soft Material

Research Output

2020

PDADMAC/PSS oligoelectrolyte multilayers: Internal structure and hydration properties at early growth stages from atomistic simulations

Sánchez, P. A., Vögele, M., Smiatek, J., Qiao, B., Sega, M. & Holm, C., Apr 1 2020, In : Molecules. 25, 8, 25081848.

Research output: Contribution to journalArticle

Open Access

Single-chain heteropolymers transport protons selectively and rapidly

Jiang, T., Hall, A., Eres, M., Hemmatian, Z., Qiao, B., Zhou, Y., Ruan, Z., Couse, A. D., Heller, W. T., Huang, H., de la Cruz, M. O., Rolandi, M. & Xu, T., Jan 9 2020, In : Nature. 577, 7789, p. 216-220 5 p.

Research output: Contribution to journalArticle

2 Scopus citations
2019

Ion association with tetra-n-alkylammonium cations stabilizes higher-oxidation-state neptunium dioxocations

Estes, S. L., Qiao, B. & Jin, G. B., Dec 1 2019, In : Nature communications. 10, 1, 59.

Research output: Contribution to journalArticle

Open Access
5 Scopus citations

"Mirror"-like Protein Dimers Stabilized by Local Heterogeneity at Protein Surfaces

Qiao, B., Lopez, L. & Olvera De La Cruz, M., May 9 2019, In : Journal of Physical Chemistry B. 123, 18, p. 3907-3915 9 p.

Research output: Contribution to journalArticle

1 Scopus citations

Water follows polar and nonpolar protein surface domains

Qiao, B., Jiménez-Ángeles, F., Nguyen, T. D. & De La Cruz, M. O., Sep 24 2019, In : Proceedings of the National Academy of Sciences of the United States of America. 116, 39, p. 19274-19281 8 p.

Research output: Contribution to journalArticle

Open Access
2018

All-Atom Molecular Dynamics Study of Water-Dodecane Interface in the Presence of Octanol

Qiao, B. & Jiang, W., Jan 11 2018, In : Journal of Physical Chemistry C. 122, 1, p. 687-693 7 p.

Research output: Contribution to journalArticle

5 Scopus citations

Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution Structures

Qiao, B., Skanthakumar, S. & Soderholm, L., Mar 13 2018, In : Journal of Chemical Theory and Computation. 14, 3, p. 1781-1790 10 p.

Research output: Contribution to journalArticle

6 Scopus citations
8 Scopus citations

Heavy Anionic Complex Creates a Unique Water Structure at a Soft Charged Interface

Rock, W., Qiao, B., Zhou, T., Clark, A. E. & Uysal, A., Dec 27 2018, In : Journal of Physical Chemistry C. 122, 51, p. 29228-29236 9 p.

Research output: Contribution to journalArticle

4 Scopus citations

Liquid worm-like and proto-micelles: Water solubilization in amphiphile-oil solutions

Qiao, B., Littrell, K. C. & Ellis, R. J., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 18, p. 12908-12915 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Random heteropolymers preserve protein function in foreign environments

Panganiban, B., Qiao, B., Jiang, T., DelRe, C., Obadia, M. M., Nguyen, T. D., Smith, A. A. A., Hall, A., Sit, I., Crosby, M. G., Dennis, P. B., Drockenmuller, E., Olvera de la Cruz, M. & Xu, T., Mar 16 2018, In : Science. 359, 6381, p. 1239-1243 5 p.

Research output: Contribution to journalArticle

50 Scopus citations
2017

Complexation Enhancement Drives Water-to-Oil Ion Transport: A Simulation Study

Qiao, B., Ferru, G. & Ellis, R. J., Jan 1 2017, In : Chemistry - A European Journal. 23, 2, p. 427-436 10 p.

Research output: Contribution to journalArticle

5 Scopus citations

Ion condensation onto self-assembled nanofibers

Deiss-Yehiely, E., Ortony, J. H., Qiao, B., Stupp, S. I. & Olvera de la Cruz, M., Jun 15 2017, In : Journal of Polymer Science, Part B: Polymer Physics. 55, 12, p. 901-906 6 p.

Research output: Contribution to journalArticle

4 Scopus citations

Ion Transport Mechanisms in Liquid-Liquid Interface

Qiao, B., Muntean, J. V., Olvera de la Cruz, M. & Ellis, R. J., Jun 20 2017, In : Langmuir. 33, 24, p. 6135-6142 8 p.

Research output: Contribution to journalArticle

20 Scopus citations

Subtle Effects of Aliphatic Alcohol Structure on Water Extraction and Solute Aggregation in Biphasic Water/n-Dodecane

Knight, A. W., Qiao, B., Chiarizia, R., Ferru, G., Forbes, T., Ellis, R. J. & Soderholm, L., Apr 18 2017, In : Langmuir. 33, 15, p. 3776-3786 11 p.

Research output: Contribution to journalArticle

6 Scopus citations

Two-Step Adsorption of PtCl62- Complexes at a Charged Langmuir Monolayer: Role of Hydration and Ion Correlations

Uysal, A., Rock, W., Qiao, B., Bu, W. & Lin, B., Nov 16 2017, In : Journal of Physical Chemistry C. 121, 45, p. 25377-25383 7 p.

Research output: Contribution to journalArticle

4 Scopus citations

Water Dynamics from the Surface to the Interior of a Supramolecular Nanostructure

Ortony, J. H., Qiao, B., Newcomb, C. J., Keller, T. J., Palmer, L. C., Deiss-Yehiely, E., Olvera De La Cruz, M., Han, S. & Stupp, S. I., Jul 5 2017, In : Journal of the American Chemical Society. 139, 26, p. 8915-8921 7 p.

Research output: Contribution to journalArticle

27 Scopus citations
2016

Aggregation of Heteropolyanions in Aqueous Solutions Exhibiting Short-Range Attractions and Long-Range Repulsions

Bera, M. K., Qiao, B., Seifert, S., Burton-Pye, B. P., Olvera De La Cruz, M. & Antonio, M. R., Jan 21 2016, In : Journal of Physical Chemistry C. 120, 2, p. 1317-1327 11 p.

Research output: Contribution to journalArticle

21 Scopus citations

Atomistic simulation of oligoelectrolyte multilayers growth

Sánchez, P. A., Smiatek, J., Qiao, B., Sega, M. & Holm, C., Jan 1 2016, High Performance Computing in Science and Engineering '15: Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015. Springer International Publishing, p. 215-228 14 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

The Lanthanide Contraction beyond Coordination Chemistry

Ferru, G., Reinhart, B., Bera, M. K., Olvera De La Cruz, M., Qiao, B. & Ellis, R. J., May 10 2016, In : Chemistry - A European Journal. 22, 20, p. 6899-6904 6 p.

Research output: Contribution to journalArticle

16 Scopus citations
2015

Molecular Origins of Mesoscale Ordering in a Metalloamphiphile Phase

Qiao, B., Ferru, G., Olvera, M. D. & Ellis, R. J., 2015, In : ACS Central Science. 1, 9, p. 493-503 11 p.

Research output: Contribution to journalArticle

26 Scopus citations
2014

Generic force fields for ionic liquids

Dommert, F., Wendler, K., Qiao, B., Delle Site, L. & Holm, C., Jan 1 2014, In : Journal of Molecular Liquids. 192, p. 32-37 6 p.

Research output: Contribution to journalArticle

21 Scopus citations

How hydrogen bonds affect the growth of reverse micelles around coordinating metal ions

Qiao, B., Demars, T., Olvera de la Cruz, M. & Ellis, R. J., Apr 17 2014, In : Journal of Physical Chemistry Letters. 5, 8, p. 1440-1444 5 p.

Research output: Contribution to journalArticle

38 Scopus citations

Layer-by-layer formation of oligoelectrolyte multilayers: A combined experimental and computational study

Micciulla, S., Sánchez, P. A., Smiatek, J., Qiao, B., Sega, M., Laschewsky, A., Holm, C. & Von Klitzing, R., Nov 24 2014, In : Soft Materials. 12, p. S14-S21

Research output: Contribution to journalArticle

9 Scopus citations

Liquid-liquid phase separation of ionic liquids in solutions: Ionic liquids with the triflat anion solved in aryl halides

Elshwishin, A., Köser, J., Schröer, W. & Qiao, B., Apr 2014, In : Journal of Molecular Liquids. 192, p. 127-136 10 p.

Research output: Contribution to journalArticle

16 Scopus citations

Structures, dynamics, and water permeation free energy across bilayers of lipid a and its analog studied with molecular dynamics simulation

Wei, T., Huang, T., Qiao, B., Zhang, M., Ma, H. & Zhang, L., Nov 20 2014, In : Journal of Physical Chemistry B. 118, 46, p. 13202-13209 8 p.

Research output: Contribution to journalArticle

9 Scopus citations
2013
21 Scopus citations
14 Scopus citations

Driving force for water permeation across lipid membranes

Qiao, B. & Olvera de la Cruz, M., Oct 3 2013, In : Journal of Physical Chemistry Letters. 4, 19, p. 3233-3237 5 p.

Research output: Contribution to journalArticle

25 Scopus citations
3 Scopus citations
2012

Modeling the Structure and Dynamics of Polyelectrolyte Multilayers

Cerdà, J. J., Holm, C. & Qiao, B., Jan 13 2012, Ionic Interactions in Natural and Synthetic Macromolecules. John Wiley and Sons, p. 121-166 46 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Scopus citations

Molecular crystallization controlled by pH regulates mesoscopic membrane morphology

Leung, C. Y., Palmer, L. C., Qiao, B., Kewalramani, S., Sknepnek, R., Newcomb, C. J., Greenfield, M. A., Vernizzi, G., Stupp, S., Bedzyk, M. J. & Olvera de la Cruz, M., Dec 21 2012, In : ACS Nano. 6, 12, p. 10901-10909 9 p.

Research output: Contribution to journalArticle

43 Scopus citations

Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

Qiao, B. F., Sega, M. & Holm, C., Aug 28 2012, In : Physical Chemistry Chemical Physics. 14, 32, p. 11425-11432 8 p.

Research output: Contribution to journalArticle

9 Scopus citations
2011
14 Scopus citations

Atomistic study of surface effects on polyelectrolyte adsorption: Case study of a poly(styrenesulfonate) monolayer

Qiao, B., Cerdà, J. J. & Holm, C., Mar 22 2011, In : Macromolecules. 44, 6, p. 1707-1718 12 p.

Research output: Contribution to journalArticle

24 Scopus citations
2010

Poly(styrenesulfonate)-poly(diallyldimethylammonium) mixtures: Toward the understanding of polyelectrolyte complexes and multilayers via atomistic simulations

Qiao, B., Cerdà, J. J. & Holm, C., Sep 28 2010, In : Macromolecules. 43, 18, p. 7828-7838 11 p.

Research output: Contribution to journalArticle

33 Scopus citations

Structure of 1-Butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies

Sun, H., Qiao, B., Zhang, D. & Liu, C., Mar 25 2010, In : Journal of Physical Chemistry A. 114, 11, p. 3990-3996 7 p.

Research output: Contribution to journalArticle

41 Scopus citations
2009

Description of ionic surfactant/water system by adjusting mesoscopic parameters

Duan, B., Zhang, X., Qiao, B., Kong, B. & Yang, X., Jul 2 2009, In : Journal of Physical Chemistry B. 113, 26, p. 8854-8859 6 p.

Research output: Contribution to journalArticle

16 Scopus citations

Modeling strategies for polyelectrolyte multilayers

Cerdà, J. J., Qiao, B. & Holm, C., Oct 1 2009, In : European Physical Journal: Special Topics. 177, 1, p. 129-148 20 p.

Research output: Contribution to journalArticle

13 Scopus citations

Understanding polyelectrolyte multilayers: An open challenge for simulations

Cerdà, J. J., Qiao, B. & Holm, C., Nov 19 2009, In : Soft Matter. 5, 22, p. 4412-4425 14 p.

Research output: Contribution to journalReview article

38 Scopus citations
2008

A comparative study of two classical force fields on statics and dynamics of [EMIM] [BF4] investigated via molecular dynamics simulations

Dommert, F., Schmidt, J., Qiao, B., Zhao, Y., Krekeler, C., Delle Site, L., Berger, R. & Holm, C., Dec 22 2008, In : Journal of Chemical Physics. 129, 22, 224501.

Research output: Contribution to journalArticle

70 Scopus citations

Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: A simulational study

Qiao, B., Krekeler, C., Berger, R., Site, L. D. & Holm, C., Feb 14 2008, In : Journal of Physical Chemistry B. 112, 6, p. 1743-1751 9 p.

Research output: Contribution to journalArticle

100 Scopus citations

Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches

Krekeler, C., Schmidt, J., Zhao, Y. Y., Qiao, B., Berger, R., Holm, C. & Delle Site, L., Nov 17 2008, In : Journal of Chemical Physics. 129, 17, 174503.

Research output: Contribution to journalArticle

32 Scopus citations
2007

A theoretic method to predict polymer solubility parameters

Ji, Q., Qiao, B. F. & Zhao, D. L., Mar 1 2007, In : Chinese Journal of Polymer Science (English Edition). 25, 2, p. 203-206 4 p.

Research output: Contribution to journalArticle

A theory of polymer solubility parameter

Ji, Q., Qiao, B. F. & Zhao, D. L., Mar 1 2007, In : Wuli Xuebao/Acta Physica Sinica. 56, 3, p. 1815-1818 4 p.

Research output: Contribution to journalArticle

2006

Van der Waals condensed behavior of polymer fluids

Qiao, B. F. & Zhao, D. L., Sep 1 2006, In : Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities. 27, 9, p. 1779-1781 3 p.

Research output: Contribution to journalArticle

1 Scopus citations
2004

A theory of polymer solutions without the mean-field approximation in Flory-Huggins theory

Qiao, B. & Zhao, D., Sep 8 2004, In : Journal of Chemical Physics. 121, 10, p. 4968-4973 6 p.

Research output: Contribution to journalArticle

8 Scopus citations

Calculation of thermodynamic properties of polymer solutions by path integral method

Qiao, B. & Zhao, D., Apr 1 2004, In : Acta Polymerica Sinica. 2, p. 153-159 7 p.

Research output: Contribution to journalArticle

2 Scopus citations

Theory of polymer solutions based on volume fraction at chain-end

Qiao, B. F., Yang, Z. Z. & Zhao, D. L., Nov 1 2004, In : Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities. 25, 11, 1 p.

Research output: Contribution to journalArticle