Publications in Peer-Reviewed Journals and Book Chapters (* Invited)
[as of July 1, 2022]

(H index 49, >9000 citations)
gscholar Picture4
130. “Force Field Parameters for Lithium Cobalt Oxide and Multiphase Battery Materials”
Liu, J.; Cui, Q.; Heinz, H.
(Under review)
129. “Prediction of Carbon Nanostructure Mechanical Properties Using Reactive Simulations and Machine Learning“
Winetrout, J. J.; Zhao, Q.; Wang, Y.; Heinz, H.
(Under review)
128. “Prediction of Organic-Metal Interactions in High Accuracy and Speed”
Zhu, C.; Hoff, S. E.; Heinz, H.
(Under review)
127. “Reactive Molecular Dynamics Simulations with the Interface Force Field (IFF-R)“
Winetrout, J. J.; Kanhaiya, K.; Sachdeva, G.; Odegard, G. M.; Heinz, H.
(Under review)
126. “Understanding Phase Equilibria, Mechanical, Thermal, and Organic Interfacial Interactions of Calcium Sulfate Minerals at the Atomic Scale”
Mishra, R. K.; Flatt, R. J.; Heinz, H.
(Under review)

125. “Hierarchically Structured Bioinspired Nanocomposites”
Nepal, D.;  Kang, S.;  Adstedt, K. M.;  Kanhaiya, K.;  Bockstaller, M. R.;  Brinson, L. C.;  Buehler, M. J.;  Coveney, P. V.;  Dayal, K.;  El-Awady, J. A.;  Henderson, L. C.;  Kaplan, D. L.;  Keten, S.;  Kotov, N. A.;  Schatz, G. C.;  Vignolini, S.;  Vollrath, F.;  Wang, Y.;  Yacobson, B. I.;  Tsukruk, V. V.; Heinz, H.
Nat. Mater. 2022 (in press)
124. “Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution”
Kanhaiya, K.; Heinz, H.
Nano Lett. 2022 (published online). DOI: 10.1021/acs.nanolett.2c00490
123. “Patterning of Self-Assembled Monolayers of Amphiphilic Multisegment Ligands on Nanoparticles and Design Parameters for Protein Interactions”
Hoff, S. E.; Di Silvio, D.; Moya, S. E.; Ziolo, R. F.; Heinz, H.
ACS Nano 2022, 16, 8766-8783. DOI: 10.1021/acsnano.1c08695
122. “Amelogenin Nanoribbon Secondary Structure Provides a Low-Energy Template for Mineral Nucleation“
Akkineni, S.; Zhu, C.; Chen, J.; Song, M.; Hoff, S. E.; Bonde, J.; Tao, J.; Heinz, H.; Habelitz, S.; De Yoreo, J. J.
Proc. Natl. Acad. Sci. USA 2022, 119, e2106965119. DOI: 10.1073/pnas.210696511
121. “Binding of Polar and Hydrophobic Molecules at the LiCoO2 (001)-Water Interface: Force Field Development and Molecular Dynamics Simulations“
Liang, D.; Liu, J.; Heinz, H.; Mason, S. E.; Hamers, R. J.; Cui, Q.
Nanoscale 2022, 14, 7003-7014. DOI: 10.1039/d2nr00672c
120. “Molecular Modeling of Chemical Admixtures; Opportunities and Challenges”
Mohamed, A. K.; Weckwerth, S. A.; Mishra, R. K.; Heinz, H.; Flatt, R. J.
Cem. Concr. Res. 2022, 156, 106783. DOI: 10.1016/j.cemconres.2022.106783
119. “Surface Patterning in Alloys”
Heinz, H.
Nat. Synth. 2022, 1, 103-104. DOI: 10.1038/s44160-022-00028-1
118. “CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems”
Choi, Y. K.; Kern, N. R.; Kim, S.; Kanhaiya, K.; Afshar, Y.; Jeon, S. H.; Jo, S.; Brooks, B. R.; Lee, J.; Tadmor, E. B.; Heinz, H.; Im, W.
J. Chem. Theor. Comput. 2022, 18, 479-493. DOI: 10.1021/acs.jctc.1c00996
117. “Binding Mechanism and Binding Free Energy of Amino Acids and Citrate to Hydroxyapatite Surfaces as a Function of Crystallographic Facet, pH, and Electrolytes”
Hoff, S. E.; Liu, J.; Heinz, H.
J. Colloid Interface Sci. 2022, 605, 685-700. DOI: 10.1016/j.jcis.2021.07.109
116. “Prediction of Carbon Nanotube and Carbon Fiber Mechanical Properties Using Reactive Simulations and Machine Learning”
Zhao, Q.; Winetrout, J. J.; Xu, Y.; Wang, Y.; Heinz, H.
arXiv preprint 2021, arXiv:2110.00517
115. “Molecular Dynamics Modeling of Epoxy Resins using the Reactive Interface Force Field”
Odegard, G. M.; Pail, S. U.; Deshpande, P.; Kanhaiya, K.; Winetrout, J. J.; Heinz, H.; Shah, S.; Maiaru, M.
Macromolecules 2021, 54, 9815-9824. DOI: 10.1021/acs.macromol.1c01813
114. “Anchoring of a Hydrophobic Heptapeptide (AFILPTG) on Silica Facilitates Peptide Unfolding at the Abiotic–Biotic Interface”
Volkov, V. V.; Heinz, H.; Perry, C. C.
Phys. Chem. Chem. Phys. 2021, 23, 18001-18011. DOI: 10.1039/D1CP02072B
113. “Simulations of Clay Minerals with IFF All Atom Models: Concepts, Validation, and Applications”
Jamil, T.; Heinz, H.
In “Computational Modeling in Clay Mineralogy”, Sainz-Diaz, I., Ed.; Volume 3, Pages 54-73. AIPEA Educational Series, Publication No. 3, Pages 54-73. Digilabs, Bari, Italy, 2021. DOI: 10.14644/AES.003. ISBN: 978-88-7522-048-8
112. “Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces”
Wang, S.; Hou, K.; Heinz, H.
J. Chem. Theor. Comput. 2021, 17, 5198-5213. DOI: 10.1021/acs.jctc.0c01132
111. “Direct Correlation of Oxygen Adsorption on Platinum Electrolyte Interfaces with the Activity in the Oxygen Reduction Reaction”
Wang, S.; Zhu, E.; Huang, Y.; Heinz, H.
Sci. Adv. 2021, 7, eabb1435. DOI: 10.1126/sciadv.abb1435
10+ press releases
110. “Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers”
Javadi, A.; Jamil, T.; Abouzari-Lotf, E.; Soucek, M. D.; Heinz, H.
ACS Sustainable Chem. Eng. 2021, 9, 8354-8371. DOI: 10.1021/acssuschemeng.0c08566
(Cover Art, June 28,
109.* “Cement Interfaces: Current Understanding, Challenges, and Opportunities”
Heinz, O.; Heinz. H.
Langmuir 2021, 37, 6347-6356. DOI: 10.1021/acs.langmuir.1c00617
108.* “Multiscale Experiments and Modeling in Biomaterials and Biological Materials, Part I“
Du, J.; Katti, D.; Heinz, H.
JOM 2021, 73, 1673-1675. DOI: 10.1007/s11837-021-04692-0
107. “Accurate Simulation of Surfaces and Interfaces of Ten Face-Centered Cubic Metals and Steel Using Lennard-Jones Potentials”
Kanhaiya, K.; Kim, S.; Im, W.; Heinz, H.
NPJ Comput. Mater. 2021, 7, 1-15. DOI: 10.1038/s41524-020-00478-1
106. “Force Field for Calcium Sulfate Minerals to Predict Structural, Hydration, and Interfacial Properties”
Mishra, R. K.; Kanhaiya, K.; Winetrout, J.; Flatt, R. J.; Heinz, H.
Cem. Concr. Res. 2021, 139, 106262. DOI: 10.1016/j.cemconres.2020.106262
105. “Involvement of Prenucleation Clusters in Calcium Phosphate Mineralization of Collagen”
Ma, Y.-X.; Hoff, S. E.; Huang, X.-Q.; Liu, J.; Wan, Q.-Q.; Song, Q.; Gu, J-T.; Heinz, H.; Tay, F. R.; Niu, L.-N.
Acta Biomater. 2021, 120, 213-223. DOI: 10.1016/j.actbio.2020.07.038
104. “Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature”
Garley, A.; Arias-Monje P. J.; Hoff, S. E.; Sharp, M.; Kumar, S.; Heinz, H.
J. Phys. Chem. C 2020, 124, 25632-25644. DOI: 10.1021/acs.jpcc.0c08626
103. “Post-Synthetic Modification of Ionic Liquids Using Ligand-Exchange and Redox Coordination Chemistry”
LeRoy, M.; Mroz, A. M.; Mancuso, J. L.; Miller, A.; Van Cleve, A.; Check, C.; Heinz, H.; Hendon, C. A.; Brozek, C. K.
J. Mater. Chem. A 2020, 8, 22674-22685. DOI: 10.1039/D0TA06195F
102. “ReaxFF Reactive Force Field Study of Polymerization of Polymer Matrix in Carbon Nanotube – Composite System”
Damirchi, B.; Radue, M; Kanhaiya, K.; Heinz, H.; Odegard, G.; Van Duin, A. C. T.
J. Phys. Chem. C 2020, 124, 20488-20497. DOI: 10.1021/acs.jpcc.0c03509
101. “Molecular Dynamics Simulations of Separator-Cathode Interfacial Thermal Transport in a Li-ion Cell”
Dhakane, A.; Varshney, V.; Liu, J.; Heinz, H.; Jain, A.
Surfaces and Interfaces 2020, 100674.
DOI: 10.1016/j.surfin.2020.100674
100. “Enhancement of Oxygen Reduction Reaction Activity by Grain Boundaries in Platinum Nanostructure”
Zhu, E.; Xue, W.; Wang, S.; Yan, X.; Zhou, J.; Liu, Y.; Cai, J.; Liu, E.; Jia, Q.; Duan, X.; Li, Y.; Heinz, H.; Huang, Y.
Nano Res. 2020, 13, 3310-3314. DOI: 10.1007/s12274-020-3007-2
99. “Interpretable Molecular Models for Molybdenum Disulfide and Insight into Selective Peptide Recognition”
Liu, J.; Zeng, J.; Zhu, C.; Miao, J.; Huang, Y.; Heinz, H.
Chem. Sci. 2020, 11, 8708-8722. DOI: 10.1039/D0SC01443E.
(Cover Art, Sep 7,
98. “Understanding Surface Reactivity of Ligand-Protected Metal Nanoparticles for Biomass Upgrading”
Mark, L. O.; Zhu, C.; Medlin, J. W.; Heinz, H.
ACS Catal. 2020, 10, 5462-5474. DOI: 10.1021/acscatal.9b04772
(Cover Art, May 15,
97. “Vaporizable Endoskeletal Droplets via Tunable Interfacial Melting Transitions”
Shakya, G.; Hoff, S. E.; Wang, S.; Heinz, H.; Ding, X; Borden, M.
Sci. Adv. 2020, 6, eaaz7188. DOI: 10.1126/sciadv.aaz7188)
96. “Reactive Modeling of Mo3Si Oxidation and Resulting Silica Morphology”
Dharmawardhana, C. C.; Zhou, J.; Taylor, M.; Miao, J.; Perepezko, J. H.; Heinz, H.
Acta Mater. 2020, 187, 93-102. DOI: 10.1016/j.actamat.2020.01.048
95. “Mechanism of Molecular Interaction of Acrylate-Polyethylene Glycol Acrylate Copolymers with Calcium Silicate Hydrate Surfaces”
Jamil, T.; Javadi, A.; Heinz, H.
Green Chem. 2020 (published online). DOI: 10.1039/C9GC03287H
Journal cover
94. “Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration”
Pramanik, C.; Jamil, T.; Gissinger, J. R.; Guittet, D.; Arias-Monje, P. J.; Kumar, S.; Heinz, H.
Adv. Funct. Mater. 2019, 29, 1905247. DOI: 10.1002/adfm.201905247p20
93. “Single- and Multi-Component Chiral Supraparticles as Modular Enantioselective Catalysts”
Li, S.; Liu, J.; Ramesar, N.; Xu, L.; Heinz, H.; Xu, C.; Kotov, N.
Nat. Comm. 2019, 10, 4826. DOI: 10.1038/s41467-019-12134-4p19
92. “Peptide-Assisted 2-D Assembly toward Free-Floating Ultrathin Platinum Nanoplates as Effective Electrocatalysts”
Zhu, E.; Yan, X.; Wang, S.; Xu, M.; Wang, C.; Liu, H.; Huang, J.; Xue, W.; Cai, J.; Heinz, H.; Li, Y.; Huang, Y.
Nano Lett. 2019, 19, 3730-3736.
91. “Constructing Realistic Surface Models of Silicate Glasses using Molecular Dynamics to Understand the Effect of pH on the Hydration Properties”
Stewart, R.; Goyal, S.; Lee, S. H.; Rammohan, A.; Park, H. H.; Min, K.; Cho, E.; Heinz, H.
J. Chem. Phys. 2019, 150, 174703. DOI: 10.1063/1.5084334 p17
90. “Dynamics of Carbohydrate Strands in Water and Interactions with Clay Minerals: Influence of pH, Surface Chemistry, and Electrolytes”
Jamil, T.; Garley, A.; Gissinger, J.; Saikia, N.; Upadhyay, A.; Heinz, H.
Nanoscale 2019, 11, 11183-11194. DOI: 10.1039/c9nr01867kp16
89. “Adsorption and Substitution of Metal Ions on Hydroxyapatite as a Function of Crystal Facet and Electrolyte pH”
Garley, A.; Hoff, S. E.; Saikia, N.; Jamadagni, S.; Baig, A.; Heinz, H.
J. Phys. Chem. C 2019, 123, 16982-16993. DOI: 10.1021/acs.jpcc.9b02808
Journal Coverp15
88. “Observing Crystal Nucleation in Four Dimensions using Atomic Electron Tomography”
Zhou, J.; Yang, Y.; Yang, Y.; Kim, D. S.; Yuan, A.; Tian, X.; Ophus, C.; Sun, F.; Schmid, A. K.; Nathanson, M.; Heinz, H.; An, Q.; Zeng, H.; Ercius, P.; Miao, J.
Nature 2019, 570, 500-503. DOI: doi:10.1038/s41586-019-1317-xp14
87. “From Phage Display to Structure: Interplay of Enthalpy and Entropy in Binding of LDHSLHS Polypeptide to Silica”
Oliver, D.; Michaelis, M.; Heinz, H.; Volkov, V. V.; Perry, C. C.
Phys. Chem. Chem. Phys. 2019, 21, 4663-4672. DOI: 10.1039/C8CP07011Cpic12
86. “Long-Range Hierarchical Nanocrystal Assembly Driven by Molecular Structural Transformation”
Zhu, E.; Wang, S.; Yan, X.; Sobani, M.; Ruan, L.; Wang, C.; Liu, Y.; Duan, X.; Heinz, H.; Huang, Y.
J. Am. Chem. Soc. 2019, 141, 1498-1505. DOI: 10.1021/jacs.8b08023
Journal Coverpic10
85. “Atomic-Scale Structure and Stress Release Mechanism in Core-Shell Nanoparticles”
Nathanson, M.; Kanhaiya, K.; Pryor, Jr., A.; Miao, J.; Heinz, H.
ACS Nano 2018, 12, 12296-12304. DOI: 10.1021/acsnano.8b06118pic9
84. “Building Two-Dimensional Materials One Row at a Time: Avoiding the Nucleation Barrier”
Chen, J.; Zhu, E.; Liu, J.; Zhang, S.; Lin, Z.; Duan, X.; Heinz, H.; Huang, Y.; De Yoreo, J. J.
Science 2018, 362, 1135-1139. DOI: 10.1126/science.aau4146pic9
83. “Furfuryl Alcohol Deoxygenation, Decarbonylation, and Ring-Opening on Pt(111)”
Mark, L. O.; Jenkins, A. H.; Heinz, H.; Medlin, J. W.
Surf. Sci. 2018, 677, 333-340. DOI: 10.1016/j.susc.2018.07.001pic8
82. “Interactions at the Silica-Peptide Interface:  Influence of the Extent of Functionalization on the Conformational Ensemble”
Sola-Rabada, A.; Michaelis, M.; Roe, M.; Oliver, D. J.; Colombi Ciacchi, L.; Heinz, H.; Perry, C. C.
Langmuir 2018, 34, 8255-8263. DOI: 10.1021/acs.langmuir.8b00874pic7
81. “Understanding Chemical Bonding in Alloys and the Representation in Atomistic
Liu, J.; Tennessen, E.; Miao, J.; Huang, Y.; Rondinelli, J. M.; Heinz, H.
J. Phys. Chem. C 2018, 122, 14996-15009. DOI: 10.1021/acs.jpcc.8b01891pic6
80. “Single-Shot 3D Coherent Diffractive Imaging of Core-Shell Nanoparticles with Elemental Specificity“
Pryor, A., Jr.; Rana, A.; Xu, R.; Rodriguez, J. A.; Yang, Y.; Gallagher-Jones, M.; Jiang, H.; Kanhaiya, K.; Nathanson, M.; Park, J.; Kim, Sunam; Kim, Sangsoo; Nam, D.; Yue, Y.; Fan, J.; Sun, Z.; Zhang, B.; Gardner, D. F.; Baraldi Dias, C. S.; Joti, Y.; Hatsui, T.; Kameshima, T.; Inubushi, Y.; Tono, K.; Lee, J. Y.; Yabashi, M.; Song, C.; Ishikawa, T.; Kapteyn, H. C.; Murnane, M. M.; Heinz, H.; Miao, J.
Sci. Rep. 2018, 8, 8284. DOI: 10.1038/s41598-018-26182-1pic5
79. “Quantitative Characterization of High Temperature Oxidation Using Electron Tomography and Energy-Dispersive X-ray Spectroscopy“
Zhou, J.; Taylor, M.; Melinte, G. A.; Shahani, A. J.; Dharmawardhana, C. C.; Heinz, H.; Voorhees, P. W.; Perepezko, J. H.; Bustillo, K.; Ercius, P.; Miao, J.
Sci. Rep. 2018, 8, 10239. DOI: 10.1038/s41598-018-28348-3pic4
78. „Molecular Structure and Assembly of Peptide-Derived Nanomaterials“
Liu, J.; Wang, Z.; Zeng, J.; Heinz, H.
Curr. Opin. Green Sust. Chem. 2018, 12, 38-46. DOI: 10.1016/j.cogsc.2018.05.007pic3
77. „Molecular Engineering of Interphases in Polymer/Carbon Nanotube Composites to Reach the Limits of Mechanical Performance“
Pramanik, C.; Nepal, D.; Nathanson, M.; Gissinger, J. R.; Garley, A.; Berry, R. J.; Davijani, A.; Kumar, S.; Heinz, H.
Compos. Sci. Tech. 2018, 29, 86-94. DOI: 10.1016/j.compscitech.2018.04.013pic2
76. “Nanoscale Structure-Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter”
Gissinger, J. R.; Pramanik, C.; Newcomb, B.; Kumar, S.; Heinz, H.
ACS Appl. Mater. Interf. 2018, 10, 1017-1027. DOI: 10.1021/acsami.1027b09739


“Instantaneous Insight into Induced Charges at Metal Surfaces, Aqueous, and Biological Interfaces Using a Polarizable Lennard-Jones Potential”
Lorenzo Geada, I.; Ramezani-Dakhel, H.; Sulpizi, M.; Heinz, H.
Nat. Comm. 2018, 9, 716. DOI: 10.1038/s41467-018-03137-8
Featured in Nature Chemistry Community


74. “Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences”
Pramanik, C.; Gissinger, J. R.; Kumar, S.; Heinz, H.
ACS Nano 2017, 11, 12805. DOI: 10.1021/acsnano.7b07684cnt
73. “CEMFF: A Force Field Database for Cementitious Materials Including Validations, Applications and Opportunities”
Mishra, R. K.; Mohamed, A. K.; Geissbuhler, D.; Manzano, H.; Jamil, T.; Shahsavari, R.; Kalinichev, A. G.; Galmarini, S.; Tao, L.; Heinz, H.; Pellenq, R.; van Duin, A. C. T.; Parker, S. C.; Flatt, R.; Bowen, P.
Cem. Conr. Res. 2017, 102, 68-89. DOI: 10.1016/j.cemconres.2017.09.003
72.* “Energy-effective Grinding of Inorganic Solids Using Organic Additives”
Mishra, R. K.; Weibel, M.; Muller, T.; Heinz, H.; Flatt, R. J.
Chimia 2017, 71, 451-460.
DOI: 10.2533/chimia.2017.451
 2016 Sandmeyer Award Lecture (Swiss Chemical Society).
71.* “Reliable Computational Design of Biological-Inorganic Materials to the Large Nanometer Scale Using Interface-FF”
Dharmawardhana, C. C.; Kanhaiya, K.; Lin, T.-J.; Garley, A.; Knecht, M. R.; Zhou, J.; Miao, J.; Heinz, H.
Mol. Sim. 2017, 43, 1394-1405.
DOI: 10.1080/08927022.2017.1332414
70. “Influence of Aluminates on the Hydration Kinetics of Tricalcium Silicate”
Pustovgar, E.; Mishra, R. K.; Palacios, M.; d’Espinose de Lacaillerie, J. B.; Matschei, T.; Andreev, A.; Heinz, H.; Verel, R.; Flatt, R. J.
Cem. Concr. Res. 2017, 100, 245-262.
DOI: 10.1016/j.cemconres.2017.06.006
69. “Nature of Peptide Wrapping onto Metal Nanoparticle Catalysts and Driving Forces for Size Control”
Ramezani-Dakhel, H.; Bedford, N. M; Woehl, T. J.; Knecht, M. R.; Naik, R. R.; Heinz, H.
Nanoscale 2017, 9, 8401-8409.
DOI: 10.1039/C7NR02813J

68.* “Nanoparticle Decoration with Surfactants: Molecular Interactions, Assembly, and Applications”
Heinz, H.; Pramanik, C.; Heinz, O.; Ding, Y.; Mishra, R. K.; Marchon, D.; Flatt, R. J.; Estrela-Lopis, I.; Llop, J.; Moya, S.; Ziolo, R. F.
Surf. Sci. Rep. 2017, 72, 1-58.
DOI: 10.1016/j.surfrep.2017.02.001
heinz surf sci rep 2017
67. “A Study of the Impact of Polyanions on the Formation of Lipid Bilayers on Top of Polyelectrolyte Multilayers with Poly(allylamine hydrochloride) as Top Layer”
Diamanti, E.; Andreozzi, P.; Kirby, C.; Anguiano, R.; Yate, L.; Heinz, H.; Ziolo, R.; Donath, E.; Moya, S.
J. Phys. Chem. B 2017, 121, 1158-1167.
DOI: 10.1021/acs.jpcb.6b12237
66. “Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces”
Lin, T. Z.; Heinz, H.
J. Phys. Chem. C 2016, 120, 4975-4992.
DOI: 10.1021/acs.jpcc.5b12504
65. “Correction to Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution”
Emami, F. S.; Puddu, V.; Berry, R. J.; Varshney, V.; Patwardhan, S. V.; Perry, C. C.; Heinz, H.
Chem. Mater. 2016, 28, 406-407.
DOI: 10.1021/acs.chemmater.5b04760 p65
64.* “Adsorption of Biomolecules and Polymers on Silicates, Glasses, and Oxides: Mechanisms, Predictions, and Opportunities by Molecular Simulation”
Heinz, H.
Curr. Op. Chem. Eng. 2016, 11, 34-41.
DOI: 10.1016/j.coche.2015.12.003 p64
63.* “Simulations of Inorganic-Bioorganic Interfaces and Comparisons to Experiment to Discover New Materials: Progress, Challenges, and Opportunities”
Heinz, H.; Ramezani-Dakhel, H.
Chem. Soc. Rev. 2016, 45, 412-448.
DOI: 10.1039/C5CS00890E p63
62. ”Three-Dimensional Positions of Individual Atoms in Materials Revealed by Electron Tomography”
Xu, R.; Chen, C. C.; Wu, L.; Scott, M. C.; Theis, W.; Ophus, C.; Bartels, M.; Yang, Y.; Ramezani-Dakhel, H.; Sawaya, M. R.; Heinz, H.; Marks, L. D.; Ercius, P.; Miao, J.
Nat. Mater. 2015, 14, 1099-1103.
DOI: 10.1038/nmat4426
 61. “Atomic-Scale Identification of Pd Leaching in Nanoparticle Catalyzed CC Coupling: Effects of Particle Surface Disorder”
Briggs, B.; Bedford, N.; Seifert, S.; Koerner, H.; Ramezani-Dakhel, H.; Heinz, H.; Naik, R. R.; Frenkel, A.; Knecht, M. R.
Chem. Sci. 2015, 6, 6413-6419. DOI: 10.1039/C5SC01424G
60. “En Route to a Multi-Model Scheme for Clinker Comminution with Chemical Grinding Aids”
Mishra, R. K.; Geissbuehler, D.; Carmona, H.; Wittel, F. K.; Sawley, M. L.; Weibel, M.; Gallucci, E.; Herrmann, H. J.; Heinz, H.; Flatt, R. J.
Adv. Appl. Ceram. 2015, 114, 393-401.
DOI: 10.1179/1743676115Y.0000000023
59. “Elucidation of Peptide-Directed Palladium Surface Structure for Biologically-Tunable Nanocatalysts”
Bedford, N. M.; Ramezani-Dakhel, H.; Slocik, J. M.; Briggs, B. D.; Ren, Y.; Frenkel, A. I.; Petkov, V.; Heinz, H.; Naik, R. R.; Knecht, M. R.
ACS Nano 2015, 9, 5082-5092.
DOI: 10.1021/acsnano.5b00168. Cover Art (May). f59
58. “Molecular Mechanism of Specific Recognition of Cubic Pt Nanocrystals by Peptides and
of the Concentration-Dependent Formation from Seed Crystals”
Ramezani-Dakhel, H.; Ruan, L.; Huang, Y.; Heinz, H.
Adv. Funct. Mater. 2015, 25, 1374-1384.
DOI: 10.1002/adfm.201404136f58
57. “Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and
Particle Size”
Emami, F. S.; Puddu, V.; Berry, R. J.; Varshney, V.; Patwardhan, S. V.; Perry, C. C.; Heinz, H.
Chem. Mater. 2014, 26, 5725-5734.
DOI: 10.1021/cm5026987 f57
56. “A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals”
Ruan, L.; Ramezani-Dakhel, H.; Lee, C.; Li, Y.; Duan, X.; Heinz, H.; Huang, Y.
ACS Nano 2014, 8, 6934-6944.
DOI: 10.1021/nn501704kf56
55.* “The Role of Chemistry and pH of Solid Surfaces for Specific Adsorption of Biomolecules in Solution—Accurate Computational Models and Experiment”
Heinz, H.
J. Phys. Cond. Mat. 2014, 26, 244105.
54.* “A Force Field for Tricalcium Aluminate to Characterize Surface Properties, Initial Hydration, and Organically Modified Interfaces in Atomic Resolution”
Mishra, R. K.; Fernandez-Carrasco, L.; Flatt, R. J.; Heinz, H.
Dalton Trans. 2014, 43, 10602-10616.
DOI: 10.1039/C4DT00438H
53. “Interaction of Substituted Poly(phenyleneethynylene)s with Ligand-Stabilized CdS Nanoparticles”
Liu, H.; Espe, M. P.; Modarelli, D. A.; Arias, E.; Moggio, I.; Ziolo, R. F.; Heinz, H.
J. Mater. Chem. A 2014, 2, 8705-8711.
DOI: 10.1039/C4TA01280A
52.* “Understanding Molecular Recognition on Metallic and Oxidic Nanostructures from a Perspective of Computer Simulation and Theory”
Heinz, H.
In “Bio-Inspired Nanotechnology”; Knecht, M. R., Walsh, T. R., Eds.; Springer, New York, 2014, p. 141-171.
DOI: 10.1007/978-1-4614-9446-1_6f52
51. “Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution”
Emami, F. S.; Puddu, V.; Berry, R. J.; Varshney, V.; Patwardhan, S. V.; Perry, C. C.; Heinz, H.
Chem. Mater. 2014, 26, 2647-2658.
DOI: 10.1021/cm500365cf51
50. “Facet Recognition and Molecular Ordering of Ionic Liquids on Metal Surfaces”
Jha, K. C.; Liu, H.; Bockstaller, M. R.; Heinz, H.
J. Phys. Chem. C 2013, 117, 25969-25981.
DOI: 10.1021/jp4032404 f50
49. “Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles”
Coppage, R.; Slocik, J. M.; Ramezani-Dakhel, H.; Bedford, N. M.; Heinz, H.; Naik, R. R.; Knecht, M. R.
J. Am. Chem. Soc. 2013, 135, 11048-11054.
DOI: 10.1021/ja402215t f49
48. “Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules”
Mishra, R. K.; Flatt. R. J.; Heinz, H.
J. Phys. Chem. C 2013, 117, 10417-10432. Journal Cover (May 23).
DOI: 10.1021/jp312815g f48
47. “Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality”
Ramezani-Dakhel, H.; Mirau, P. A.; Naik, R. R.; Knecht, M. R.; Heinz, H.
Phys. Chem. Chem. Phys. 2013, 15, 5488-5492.
DOI: 10.1039/C3CP00135K f47
46. “Tailoring molecular specificity toward a crystals facet: a lesson from biorecognition toward Pt{111}”
Ruan, L. Y.; Ramezani-Dakhel, H.; Chiu, C. Y.; Zhu, E. B.; Li, Y. J.; Heinz, H.; Huang, Y.
Nano Lett. 2013, 13, 840-846.
DOI: 10.1021/nl400022g f46
45.* “Thermodynamically Consistent Force Fields and Molecular Models for the Assembly of Inorganic, Organic, and Biological Hybrid Nanostructures: The INTERFACE Force Field”
Heinz, H.; Lin, T. Z.; Mishra, R. K.; Emami, F. S.
Langmuir 2013, 29, 1754-1765. Invited Feature Article and Cover (Feb 12).
DOI: 10.1021/la3038846f45
44. “Understanding the Effectiveness of Polycarboxylates as Grinding Aids”
Mishra, R. K.; Heinz, H.; Müller, T.; Zimmermann, J.; Flatt, R.
American Concrete Institute Symposium Series, Vol. 288, Malhotra, V., ed., 2012. Article No 288.16, p. 235-251.
ISBN 9781622766406.
43.* “Clay Minerals for Nanocomposites and Biotechnology: Surface Modification, Dynamics, and Responses to Stimuli”
Heinz, H.
Clay Miner. 2012, 47, 205-230. Invited script of George Brown Lecture.
DOI: 10.1180/claymin.2012.047.2.05f43
42. “Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption”
Patwardhan, S. V.; Emami, F. S.; Berry, R. J.; Jones, S. E.; Naik, R. R.; Deschaume, O.; Heinz, H.; Perry, C. C.
J. Am. Chem. Soc. 2012, 134, 6244-6256.
DOI: 10.1021/ja211307uf42
41. “Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptides in Aqueous Solution”
Feng, J.; Slocik, J. M.; Sarikaya, M.; Naik, R. R.; Farmer, B. L.; Heinz, H.
Small 2012, 8, 1049-1059.
DOI: 10.1002/smll.201102066 f41
40.* “Alkylammonium Chains on Layered Silicate Surfaces”
Heinz, H.
In “Rubber-Clay Nanocomposites: Science, Technology and Applications”; Galimberti, M., ed.; Wiley and Sons: Hoboken, NJ, 2011.
ISBN 978-0-470-56210-9.f40
39. “Control over Self-Assembly of Diblock Copolymers on Hexagonal and Square Templates for High Area Density Circuit Boards”
Feng, J.; Cavicchi, K. A.; Heinz, H.
ACS Nano 2011, 5, 9413-9420.
DOI: 10.1021/nn2035439 f39.png
38. “Bending of Layered Silicates on the Nanometer Scale: Mechanism, Stored Energy, and Curvature Limits”
Fu, Y. T.; Zartman, G. D.; Yoonessi, M.; Drummy, L. F.; Heinz, H.
J. Phys. Chem. C 2011, 115, 22292-22300.
DOI: 10.1021/jp208383f f38
37. “Morphology of Sulfonated Polyarylenethioethersulfone Random Copolymer Series as Proton Exchange Fuel Cells Membranes by Small Angle Neutron Scattering”
Yoonessi, M.; Heinz, H.; Bai, Z. W.; Dang, T. D.
Polymer 2011, 5615-5621.
DOI: 10.1016/j.polymer.2011.09.047 f37
36. “Crystallographic Recognition Controls Peptide Binding for Bio-Based Nanomaterials”
Coppage, R.; Slocik, J. M.; Briggs, B. D.; Frenkel, A. I.; Heinz, H.; Naik, R. R.; Knecht, M. R.
J. Am. Chem. Soc. 2011, 133, 12346-12349.
DOI: 10.1021/ja203726n f36
35. “Adsorption Mechanism of Single Amino Acid and Surfactant Molecules to Au {111} Surfaces in Aqueous Solution: Design Rules for Metal-Binding Molecules”
Feng, J.; Pandey, R. B.; Berry, R. J.; Farmer, B. L.; Naik, R. R.; Heinz, H.
Soft Matter 2011, 7, 2113-2120. Featured as Hot Article.
DOI: 10.1039/C0SM01118E
34. “Polarization at Metal-Biomolecular Interfaces in Solution”
Heinz, H.; Jha, K. C.; Luettmer-Strathmann, J.; Farmer, B. L.; Naik, R. R.
J. R. Soc. Interface 2011, 8, 220-232.
DOI: 10.1098/rsif.2010.0318 f34
33.* “Modification of Inorganic Fillers and Interfacial Properties in Polyolefin Nanocomposites: Theory versus Experiment”
Feng, J.; Heinz, H.
In “Advances in Polyolefin Nanocomposites”; Mittal, V., ed.; CRC Press: Boca Raton, 2010.
ISBN 978-1-439814543.

32.* “Molecular Simulation and Thermodynamics of Polymer Blends and Melts”
Virnau, P.; Binder, K.; Heinz, H.; Kreer, T.; Müller, M.
In “Encyclopedia of Polymer Blends”; Isayev, A. I., ed.; Volume 1 “Fundamentals”; Wiley-VCH: Weinheim, 2010.
ISBN: 978-3-527-31928-2
31.* “Understanding Clay Surface Modification and Organic-Inorganic Interfaces”
Heinz, H.
In “Advances in Polymer Nanocomposite Technology”; Mittal, V., ed.; Nova Science: Hauppauge, NY, 2010.
ISBN 978-1-60741-970-9
30.* “Simulation of Polymer Matrix Nanocomposites”
Patnaik, S. S; Heinz, H.; Pandey, R. B.; Farmer, B. L.
In “Modeling and Simulation in Polymers”; Gujrati, P. D, Leonov, A. I., eds.; Wiley-VCH: Weinheim, 2010.
ISBN: 978-3-527-32415-6
29. “Layer of Clay Platelets in a Peptide Matrix: Binding, Encapsulation and Morphology”
Pandey, R. B.; Heinz, H.; Farmer, B. L.; Drummy, L. F.; Jones, S. E.; Vaia, R. A.; Naik, R. R.
J. Polym. Sci. B 2010, 48, 2566-2574.
DOI: 10.1002/polb.22140 f29
28. “Bio-functionalization and Immobilization of a Membrane via Peptide Binding (CR31, S2) by a Monte Carlo Simulation”
Pandey, R. B.; Heinz, H.; Feng, J.; Farmer, B. L.
J. Chem. Phys. 2010, 133, 095102.
DOI: 10.1063/1.3484241 f28
27. “Nanostructure and Properties of Sulfonated Polyarylenethioethersulfone Copolymer by Small Angle Neutron Scattering”
Yoonessi, M.; Heinz, H.; Dang, T. D.; Wheeler, R.; Bai, Z. W.
Polymer 2010, 51, 1585-1592.
DOI: 10.1016/j.polymer.2010.02.011 f27
26. “UV-Absorption and Silica/Titania Colloids Using a Core–Shell Approach”
Zhou, L.; Heinz, H.; Soucek, M. D.; Aleman, E. A.; Modarelli, D. A.
Silicon 2010, 2, 95-104.
DOI: 10.1007/s12633-009-9030-2 f26
25. “Cleavage Energy of Alkylammonium-Modified Montmorillonite and the Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length”
Fu, Y. T.; Heinz, H.
Chem. Mater. 2010, 22, 1595-1605.
DOI: 10.1021/cm902784r f25
24.* “Structure and Cleavage Energy of Surfactant-Modified Clay Minerals: Influence of CEC, Head Group, and Chain Length”
Fu, Y. T.; Heinz, H.
Philosophical Magazine 2010, 90, 2415-2424. Invited Paper.
23. “Nanoscale Tensile, Shear, and Failure Properties of Layered Silicates as a Function of Cation Density and Stress”
Zartman, G. D.; Liu, H.; Akdim, B.; Pachter, R.; Heinz, H.
J. Phys. Chem. C 2010, 114, 1763-1772.
DOI: 10.1021/jp907012w f23
22. “Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces”
Heinz, H.
J. Comput. Chem. 2010, 31, 1564-1568.
DOI: 10.1002/jcc.21421 f22
21.* “Synthesis, Structure, Characterization, and Properties of Organically Modified Layered Silicates”
Heinz, H.
In “Industry Guide to Polymer Nanocomposites“; Beyer, G., ed.; AMI: Bristol, 2009.
ISBN 978-1-906479046
20. “Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution”
Heinz, H.; Farmer, B. L.; Pandey, R. B.; Slocik, J. M.; Patnaik, S. S.; Pachter, R.; Naik, R. R.
J. Am. Chem. Soc. 2009, 131, 9704-9714.
DOI: 10.1021/ja900531f f20
19.* “Molecular Models and Simulations of Layered Materials”
Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G.
J. Mater. Chem. 2009, 19, 2470-2481. Invited article and journal cover (May 7).
DOI: 10.1039/B819076C f19.png
18. “Adsorption of peptides (A3, Flg, Pd2, Pd4) on gold and palladium surfaces by a coarse-grained Monte Carlo simulation”
Pandey, R. B.; Heinz, H.; Feng, J.; Farmer, B. L; Slocik, J. M.; Drummy, L. R.; Naik, R. R.
Phys. Chem. Chem. Phys. 2009, 11, 1989-2001. Invited Paper.
DOI: 10.1039/B816187Af18
17. “Towards Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study”
Hong, G.; Heinz, H.; Naik, R. R.; Farmer, B. L.; Pachter, R.
ACS Appl. Mat. Interf. 2009, 1, 388-392.
DOI: 10.1021/am800099z 
16. “Accurate Simulation of Surfaces and Interfaces of FCC Metals Using 12-6 and 9-6 Lennard-Jones Potentials”
Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R.
J. Phys. Chem. C 2008, 112, 17281¬¬-17290.
DOI: 10.1021/jp801931d f16
15. “Photoisomerization of Azobenzene Grafted to Montmorillonite: Simulation and Experimental Challenges”
Heinz, H.; Vaia, R. A.; Koerner, H.; Farmer, B. L.
Chem. Mater. 2008, 20, 6444-6456.
DOI: 10.1021/cm801287d f15
14. “Relation between Packing Density and Thermal Transitions of Alkyl Chains on Layered Silicate and Metal Surfaces”
Heinz, H.; Vaia, R. A.; Farmer, B. L.
Langmuir 2008, 24, 3727-3733.
DOI: 10.1021/la703019e f14
13.* “Calculation of Local and Average Pressure Tensors in Molecular Simulation”
Heinz, H.
Molecular Simulation 2007, 33, 747-758. Invited paper.
DOI:10.1080/08927020701308828 f13
12. “Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Headgroup Structure, and Cation Exchange Capacity”
Heinz, H.; Vaia, R. A.; Krishnamoorti, R.; Farmer, B. L.
Chem. Mater. 2007, 19, 59-68.
DOI: 10.1021/cm062019s f12
11. “Dynamics of Alkyl Ammonium Intercalants within Organically Modified Montmorillonite: Dielectric Relaxation and Ionic Conductivity”
Jacobs, J. D.; Koerner, H.; Heinz, H.; Farmer, B. L.; Mirau, P. A.; Garrett, P. H.; Vaia, R. A.
J. Phys. Chem. B 2006, 110, 20143-20157.
DOI: 10.1021/jp061931l f11
10. “Interaction Energy and Surface Reconstruction between Sheets of Layered Silicates”
Heinz, H.; Vaia, R. A.; Farmer, B. L.
J. Chem. Phys. 2006, 124, 224713.
DOI: 10.1063/1.2202330 f10
9. “Calculation of Local Pressure Tensors in Systems with Many-Body Interactions”
Heinz, H.; Paul, W.; Binder, K.
Phys. Rev. E 2005, 72, 066704.
DOI: 10.1103/PhysRevE.72.066704 f9
8. “Force Field for Phyllosilicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite”
Heinz, H.; Koerner, H.; Vaia, R. A.; Anderson, K. L.; Farmer, B. L.
Chem. Mater. 2005, 17, 5658-5669.
DOI: 10.1021/cm0509328 f8
7. “Conformation and Dynamics of a Self-Avoiding Sheet: Bond-Fluctuation Computer Simulation”
Pandey, R. B.; Anderson, K. L.; Heinz, H.; Farmer, B. L.
J. Polym. Sci. B 2005, 43, 1041-1046.
DOI: 10.1002/polb.20394 f7
6. “Analysis of the Phase Transitions in Alkyl-Mica by Density and Pressure Profiles”
Heinz, H.; Paul, W.; Suter, U. W.; Binder, K.
J. Chem. Phys. 2004, 120, 3847-3854.
DOI: 10.1063/1.1642605 f6
5. “Surface Structure of Organoclays”
Heinz, H.; Suter, U. W.
Angew. Chem. Int. Ed. 2004, 43, 2239-2243.
DOI: 10.1002/anie.200352747 f5
4. “Atomic Charges for Classical Simulations of Polar Systems”
Heinz, H.; Suter, U. W.
J. Phys. Chem. B 2004, 108, 18341-18352.
DOI: 10.1021/jp048142t f4
3. “Structure and Phase Transitions of Alkyl Chains on Mica”
Heinz, H.; Castelijns, H. J.; Suter, U. W.
J. Am. Chem. Soc. 2003, 125, 9500-9510.
DOI: 10.1021/ja021248m f3
2. “Simple and Accurate Computations of Solvatochromic Shifts in pi ->pi* Transitions of Aromatic Chromophores”
Heinz, H.; Suter, U. W.; Leontidis, E.
J. Am. Chem. Soc. 2001, 123, 11229-11236.
DOI: 10.1021/ja010396u f2
1. “Normal and defective perylene substitution sites in alkane crystals”
Leontidis, E.; Heinz, H.; Palewska, K.; Wallenborn, E.-U.; Suter, U. W.
J. Chem. Phys. 2001, 114, 3224-3235.
DOI: 10.1063/1.1342238 f1


1. Heinz, H. “Methods and Systems for Accurate Simulation of Surfaces and Interfaces of FCC Metals” PCT Int. Appl. (2009), WO 2009036182 A2 20090319.

Conference Proceedings

9. Mishra, R. K.; Heinz, H.; Müller, T.; Zimmermann, J.; Flatt, R.
“Understanding the Effectiveness of Polycarboxylates as Grinding Aids”
Proc. of 10th Int. Conference on Superplasticizers and Other Chemical Admixtures in Concrete 2012, ACI Publishing, SP-288.16.
8. Mishra, R. K.; Flatt, R. J.; Heinz, H.
“Molecular Understanding of Directional Surface and Interface Tensions of Gypsum and Plaster”
Proc. 13th Int. Congr. On Chem. Cement 2011 (Madrid, Spain)
7. Mishra, R. K.; Flatt, R. J.; Heinz, H.
“Cleavage Energy of Tricalcium Silicate and Interactions with Amine Additives”
Proc. 13th Int. Congr. On Chem. Cement 2011 (Madrid, Spain)
6. Heinz, H.; Drummy, L. R.; Vaia, R. A.; Naik, R. R.; Farmer, B. L.
“Peptide Binding to Sheet Silicate and Metal Nanoparticles: Insight from Atomistic Simulation”
Proc. ACS Div. Polym. Mater. Sci. Eng. 200898, 292-295.
5. Heinz, H.; Drummy, L. R.; Vaia, R. A.; Naik, R. R.; Farmer, B. L.
“Modeling Peptides for Binding to Inorganic Surfaces and Thermal Transitions of Alkyl Chains on Flat Surfaces”
ACS Symp. Ser. 2008.
4. Heinz, H.; Jha, K. C.; Farmer, B. L.; Naik, R. R.
“Peptide Binding to Sheet Silicate and Metal Nanonoparticles – Insight from Atomistic Simulation”
Proc. SAMPE Fall Technical Conference 2007.
3. Heinz, H.; Vaia, R. A.; Farmer, B. L.
“Free Energy of Exfoliation Between Layered Silicate Sheets”
Proc. ACS Div. Polym. Mater. Sci. Eng. 200593, 921-922.
2. Heinz, H.; Anderson, K. L.; Koerner, H.; Vaia, R. A.; Farmer, B. L.
“Towards Quantitative Modeling of Surface Properties in Inorganic-Organic Hybrid Materials”
Proc. ACS Div. Polym. Mater. Sci. Eng. 200593, 917-918.
1. Heinz, H.; Vaia, R. A.; Farmer, B. L.
“Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Head Group Structure, and Cation Exchange Capacity”
Proc. ACS Div. Polym. Chem. 200546, 82-83.

Selected Press and Media Releases

4. 15+ News articles, September 2015
Science Daily, Nanowerk, Spiegel Online, Materials Today, Scinexx
“Physicists determine the three-dimensional positions of individual atoms for the first time”, “Unprecedented precise determination of three-dimensional atomic positions”, “Mikroskopie Forschern gelingt Blick in dreidimensionales Atomgitter”
3., 2011, May 7
“Cleveland choice awards announced” (KC’s Biena Tech won Launchtown Award $30k)
2. Columbus Dispatch, 2011, Jan 30, p. H3
“Mimicking Mollusks – With help of supercomputer, researcher hopes to unravel how nature forms shells, teeth and bone”
1. 30+ online press releases including USA Today, Ohio Supercomputer Center, NSF 2010, December, entitled
“Simulations aim to unlock nature’s process of biomineralization”, “Heinz accesses Ohio Supercomputing Center to study organic-inorganic binding”

Undisclosed Proprietary Work

  1.  Heinz, H. (for Sika AG, Zürich), 2004
    “Modeling of organic oligomers on mineral surfaces”