Computational

Chemical Theory, Models and Computational Methods (CTMC)

  • By Aude Marjolin
  • 29 August 2016

The program supports the discovery and development of theoretical and computational methods or models to address a range of chemical challenges, with emphasis on emerging areas of chemical research. Proposals that focuson established theoretical or computational approaches should involve innovative additions or modifications that substantially broaden their applicability.

Areas of interest include, but are not limited to, electronic structure, quantum reaction dynamics, statistical mechanics, molecular dynamics, and simulation and modeling techniques for molecular systems and systems in condensed phases. Areas of application span the full range of chemical systems from small molecules to mesoscopic aggregates, including single molecules, biological systems and materials in condensed phases.

Department of Physics and Astronomy, University of Pittsburgh
Ph.D. Physics, University of Science & Technology of China, 2003
Summary:

1. The wet electron structure of the H/H2O/TiO2(110) surfaces system using Density Functional Theory.

2. The excited state structure of H/H2O/TiO2(110) using delta-scf method and TDDFT.

3. The resonance of alkali atoms adsorbed on Ag and Cu surface using first-principle and model potential calculation methods.

Selected Publications: 
  1. "Plasmonic coupling at a metal/semiconductor interface," Shijing Tan, Adam Argondizzo, Jindong Ren, Liming Liu, Jin Zhao, Hrvoje Petek, Nature Photonics 11, 806 (2017)
  2. "Time-resolved photoemission study of the electronic structure and dynamics of chemisorbed alkali atoms on Ru(0001)," Shengmin Zhang, Cong Wang, Xuefeng Cui, Yanan Wang, Adam Argondizzo, Jin Zhao and Hrvoje Petek, Phys. Rev. B 93, 045401 (2016)
  3. "Temperature- and Coverage-Dependent Kinetics of Photocatalytic Reaction of Methanol on TiO2(110)-(1x1) Surface," Hao Feng, Shijing Tan, Haoqi Tang, Qijing Zheng, Yongliang Shi, Xuefeng Cui, Xiang Shao, Aidi Zhao, Jin Zhao, and Bing Wang, J. Phys. Chem. C, 120, 5503 (2016)
  4. "Nano-scale Polar-Nonpolar Oxide Heterostructures for Photocatalysis," Hongli Guo, Wissam A. Saidi, Jinlong Yang and Jin Zhao, Nanoscale 8, 6057 (2016)
Most Cited Publications
  1. "Wet Electrons at the H2O/TiO2(110)", Ken Onda, Bin Li, Jin Zhao,                                 Kenneth D. Jordan, Jinlong Yang, Hrvoje Petek, Science, 308, 1154 (2005)
  2. "Atomlike, hollow-core-bound molecular orbitals of C60 ", Min Feng, Jin Zhao, Hrvoje Petek, Science, 320, 359 (2008)
  3. "Ultrafast interfacial proton-coupled electron transfer", Bin Li, Jin Zhao, Ken Onda, Kenneth D. Jordan, Jinlong Yang, Hrvoje Petek, Science, 311, 1436 (2006). 
  4. "The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium (110) surface," Minato, T., Sainoo, Y., Kim, Y., (...), Yang, J., Hou, J.G. Journal of Chemical Physics 130(12) (2009)
  5. "Single C59N molecules as a molecular rectifier,"     Zhao, J., Zeng, C., Cheng, X., (...), Hou, J.G., Zhu, Q.     Physical Review Letters
    95(4) (2005)
Recent Publications
  1. “Low-Frequency Lattice Phonons in Halide Perovskites Explain High Defect Tolerance Towards Electron-Hole Recombination.” W. Chu, Q. Zheng, O. V. Prezhdo, J. Zhao and W. A. Saidi. Sci. Adv. , in press, (2019)

  2. “K Atom Promotion of O2 Chemisorption on Au(111) Surface.” J. Ren, Y. Wang, J. Zhao, S. Tan and H. Petek. J. Am. Chem. Soc. , 141, 4438, (2019)

  3. “Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material.” L. Zhang, W. Chu, Q. Zheng, A. V. Benderskii, O. V. Prezhdo* and J. Zhao. J. Phys. Chem. Lett. , 10, 6151-6158, (2019)

  4. “Tailoring Exciton Dynamics of Monolayer Transition Metal Dichalcogenides by Interfacial Electron-Phonon Coupling.” Z. Nie, Y. Shi, S. Qin, Y. Wang, H. Jiang, Q. Zheng, Y. Cui, Y. Meng, F. Song, X. Wang, I. C. E. Turcu, X. Wang, Y. Xu, Y. Shi, J. Zhao, R. Zhang and F. Wang. Communications Physics , 2, 103, (2019)

  5. “Suppression and reversion of light-induced phase separation in mixed-halide perovskites by oxygen passivation.” W. Fan, Y. Shi, T. Shi, S. Chu, K. Lghodalo, W. Chen, J. Zhao, X. Li*, and Z. Xiao. ACS Energy Lett. , 4, 2052-2058, (2019)

Chemical Theory, Models and Computational Methods (CTMC)

  • By Aude Marjolin
  • 20 June 2016

The program supports the discovery and development of theoretical and computational methods or models to address a range of chemical challenges, with emphasis on emerging areas of chemical research. Proposals that focus on established theoretical or computational approaches should involve innovative additions or modifications that substantially broaden their applicability.

Department of Materials Science and Engineering, Carnegie Mellon University
Ph.D., Chemistry, Weizmann Institute of Science, 2010
Summary:

Computational Materials Science

The goal of our research is to computationally design materials with desired properties for target applications.

Through the portal of computer simulations we gain access to the vast configuration space of materials structure and composition. We can explore the uncharted territories of materials that have not been synthesized yet and predict their properties from first principles, based solely on the knowledge of their elemental composition and the laws of quantum mechanics.

To navigate the configuration space we use genetic algorithms, steered to the most promising regions by the evolutionary principle of survival of the fittest. We develop a massively parallel genetic algorithm code, GAtor, and run it on some of the world’s most powerful supercomputers. We apply our methods to study functional nano-structured interfaces in organic and hybrid solar cells, molecular crystals, layered materials, and cluster-based nanocatalysts.

Most Cited Publications
  1. "Stacking and registry effects in layered materials: the case of hexagonal boron nitride." Noa Marom, Jonathan Bernstein, Jonathan Garel, Alexandre Tkatchenko, Ernesto Joselevich, Leeor Kronik, Oded Hod. Physical review letters.
  2. "Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals." Noa Marom, Alexandre Tkatchenko, Mariana Rossi, Vivekanand V Gobre, Oded Hod, Matthias Scheffler, Leeor Kronik. Journal of Chemical Theory and Computation.
  3. "Report on the sixth blind test of organic crystal structure prediction methods." Anthony M Reilly, Richard I Cooper, Claire S Adjiman, Saswata Bhattacharya, A Daniel Boese, Jan Gerit Brandenburg, Peter J Bygrave, Rita Bylsma, Josh E Campbell, Roberto Car, David H Case, Renu Chadha, Jason C Cole, Katherine Cosburn, Herma M Cuppen, Farren Curtis, Graeme M Day, Robert A DiStasio Jr, Alexander Dzyabchenko, Bouke P Van Eijck, Dennis M Elking, Joost A Van Den Ende, Julio C Facelli, Marta B Ferraro, Laszlo Fusti-Molnar, C-A Gatsiou, Thomas S Gee, René De Gelder, Luca M Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef WM Hofmann, Johannes Hoja, Rebecca K Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T De Jong, John Kendrick, Niek JJ De Klerk, H-Y Ko, Liudmila N Kuleshova, Xiayue Li, Sanjaya Lohani, Frank JJ Leusen, Albert M Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E Masunov, Patrick McCabe, David P McMahon, Hugo Meekes, Michael P Metz, Alston J Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J Needs, Marcus A Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R Oganov, Anita M Orendt, Gabriel I Pagola, Constantinos C Pantelides, Chris J Pickard, Rafal Podeszwa, Louise S Price, Sarah L Price, Angeles Pulido, Murray G Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P Shields, Pawanpreet Singh, Isaac J Sugden, Krzysztof Szalewicz, Christopher R Taylor, Alexandre Tkatchenko, Mark E Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E Watson, Gilles A De Wijs, Jack Yang, Qiang Zhu, Colin R Groom. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
  4. "Electronic structure of copper phthalocyanine: A comparative density functional theory study." Noa Marom, Oded Hod, Gustavo E Scuseria, Leeor Kronik. The Journal of chemical physics.
  5. "Benchmark of G W methods for azabenzenes." Noa Marom, Fabio Caruso, Xinguo Ren, Oliver T Hofmann, Thomas Körzdörfer, James R Chelikowsky, Angel Rubio, Matthias Scheffler, Patrick Rinke. Physical Review B.
Recent Publications
  1. "Genarris 2.0: A Random Structure Generator for Molecular Crystals." Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O'Brien, Alvaro Vazquez-Mayagoitia, Noa Marom. arXiv preprint arXiv:1909.10629.
  2. "Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling." Maituo Yu, Xiaopeng Wang, Xiong-Fei Du, Christian Kunkel, Taylor M Garcia, Stephen Monaco, Bohdan Schatschneider, Harald Oberhofer, Noa Marom. Synthetic Metals.
  3. "Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission." Xiaopeng Wang, Xingyu Liu, Rithwik Tom, Cameron Cook, Bohdan Schatschneider, Noa Marom. The Journal of Physical Chemistry C.
  4. "Structure searching methods: general discussion." Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory JO Beran, Jan Gerit Brandenburg, Doris E Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M Day, Volker L Deringer, Matthew S Dyer, Alan Hare, Kim E Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David McKay, Caroline Mellot-Draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R Oganov, Sarah L Price, Susan Reutzel-Edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M Woodley, Shiyue Yang, Qiang Zhu. Faraday discussions.
  5. "Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion." Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory JO Beran, David Bowskill, Jan Gerit Brandenburg, Doris E Braun, Virginia Burger, Jason Cole, Aurora J Cruz-Cabeza, Graeme M Day, Volker L Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David McKay, John BO Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R Oganov, Pablo Piaggi, Sarah L Price, Susan Reutzel-Edens, Ivo Rietveld, Michael Ruggiero, Matthew R Ryder, German Sastre, J Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost Van Den Ende, Scott M Woodley, Grahame Woollam, Qiang Zhu. Faraday discussions.

Multidisciplinary Research Program of the University Research Initiative (MURI)

  • By Aude Marjolin
  • 9 May 2016

The MURI program supports basic research in science and engineering at U.S. institutions of higher education that is of potential interest to DoD.

The program is focused on multidisciplinary research efforts where more than one traditional discipline interacts to provide rapid advances in scientific areas of interest to the DoD. By supporting multidisciplinary teams, the program is complementary to other DoD basic research programs that support university research through single-investigator awards.

PQI Seminar Noa Marom (Tulane University): Toward Computational Design of Functional Nanostructures

Computational materials design offers tremendous potential for discovery and innovation. This powerful concept relies on computational exploration of the vast configuration space of materials structure and composition to identify promising candidates with desired properties for target applications. In fact, many applications do not rely on a single material but on the combination of several materials in a functional nano-structure. Examples for functional nano-structures include the dye-oxide interface, at which charge separation is achieved in dye-sensitized solar cells, and nanocatalysts based on clusters dispersed on a large surface area support. Therefore, we would like to design not just a material, but a functional nano-structure. This requires the combination of accurate electronic structure methods with efficient optimization algorithms.
The electronic properties and the resulting functionality of a nano-structure cannot be deduced directly from those of its isolated constituents. Rather, they emerge from a complex interplay of quantum mechanical interactions that depend on the local environment at the nano-scale. Describing these effects requires a fully quantum mechanical first principles approach. In the first part of the talk, many-body perturbation theory within the GW approximation, where G is the one-particle Green’s function and W is the screened Coulomb interaction, is used to elucidate the size effects in the energy level alignment at the interface between dye molecules and TiO2 clusters of increasing size.
In the second part of the talk, a new approach is presented for computational design of clusters using property-based genetic algorithms (GAs). These algorithms perform optimization by simulating an evolutionary process, whereby child structures are created by combining fragments (“mating”) of the fittest parent structures with respect to the target property. Property-based GAs tailored to search for low energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP) are applied to TiO2 clusters with up to 20 stoichiometric units. Analysis of the resulting structures reveals the structural features associated with a high VEA and a low VIP and explains the absence of the expected size trends.

Department of Chemical and Petroleum Engineering, University of Pittsburgh
Ph.D., Theoretical and Computational Chemistry, University of Crete, 2006
Summary:

My research expertise is interdisciplinary, blending concepts and techniques from Chemistry, Physics, Materials Science and Chemical Engineering. I use theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from energy generation and storage, to materials design, nanoparticle growth, magnetism, and catalysis.

In the Computer-Aided Nano and Energy Lab (C.A.N.E.LA.), led by Prof. Mpourmpakis, we use theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from green energy generation and storage to materials engineering and catalysis. Our laboratory core expertise lies on "ab-initio" electronic-structure theoretical calculations. We develop structure-activity relationships and apply multiscale tools to elucidate complex chemical processes that take place on nanomaterials. Ultimately, we design novel nanostructures with increased, molecular-level precision and tailored multifunctionality. 

Most Cited Publications
  1. "SiC nanotubes: a novel material for hydrogen storage." Giannis Mpourmpakis, George E Froudakis, George P Lithoxoos, Jannis Samios. Nano letters.
  2. "Carbon nanoscrolls: a promising material for hydrogen storage." Giannis Mpourmpakis, Emmanuel Tylianakis, George E Froudakis. Nano letters.
  3. "Correlating particle size and shape of supported Ru/γ-Al2O3 catalysts with NH3 decomposition activity." Ayman M Karim, Vinay Prasad, Giannis Mpourmpakis, William W Lonergan, Anatoly I Frenkel, Jingguang G Chen, Dionisios G Vlachos. Journal of the American Chemical Society.
  4. "Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?: An ab initio theoretical study." Giannis Mpourmpakis, George E Froudakis. Catalysis today.
  5. "DFT study of furfural conversion to furan, furfuryl alcohol, and 2-methylfuran on Pd (111)." Vassili Vorotnikov, Giannis Mpourmpakis, Dionisios G Vlachos. Acs Catalysis.
Recent Publications
  1. "Identification of Stable Bimetallic Nanoclusters Via a Mathematical Optimization Framework." Xiangyu Yin, Natalie M Isenberg, Michael G Taylor, Giannis Mpourmpakis, Chrysanthos E Gounaris. 2019 AIChE Annual Meeting.
  2. "Generalized Adsorption Models on Metal Nanoparticles." James Dean, Michael G Taylor, Giannis Mpourmpakis. 2019 AIChE Annual Meeting.
  3. "Prediction of Nanoparticles Size Distribution: The Effects of Ligand Surface Coverage and Nanoparticle Size in Altering the Kinetics of Surface Growth." Saeed Mozaffari, Wenhui Li, Mudit Dixit, Giannis Mpourmpakis, Ayman M Karim. 2019 AIChE Annual Meeting.
  4. "Understanding Mixing Behavior of Bimetallic Nanoparticles through Genetic Algorithm Modeling." Michael Cowan, James Dean, Giannis Mpourmpakis. 2019 AIChE Annual Meeting.
  5. "Understanding Oligomerization Steps in Zeolite Growth Using Density Functional Theory." Emily Freeman, Jeffrey D Rimer, Giannis Mpourmpakis. 2019 AIChE Annual Meeting.

SAMSUNG Global Research Outreach (GRO) Program

  • By Aude Marjolin
  • 13 April 2016

The SAMSUNG Global Research Outreach (GRO) Program is an important part of growing SAMSUNG's (Samsung Electronics & related Samsung companies) academic research engagement and collaboration platforms. World-class university researchers have been annually invited since 2009 to propose novel research ideas and to work with our R&D teams to foster technological innovation. This has resulted in actively collaborative relationships with over 100 leading universities worldwide.

Department of Chemistry, University of Pittsburgh
Ph.D., Computational Organic Chemistry, University of California, 2010
Summary:

Reactivity and Selectivity Rules in Organic and Organometallic Reactions
We are developing computational models to quantitatively describe the origins of reactivity and selectivity in organocatalytic and transition metal-catalyzed reactions. We perform quantum mechanical calculations to explore the reaction mechanism, followed by thorough analysis on various stereoelectronic effects to predict how changes of the catalyst structure, substituents, and solvent affect rate and selectivity. We use quantitative energy decomposition methods to dissect the key interactions in the transition state and provide chemically meaningful interpretation to the computed reactivity and selectivity. We apply these computational studies to a broad range of organic and organometallic reactions, such as C–H and C–C bond activations, coupling reactions, olefin metathesis, and polymerization reactions. 

Catalyst Screening and Prediction
We are developing a multi-scale computational screening protocol which could efficiently rank the catalysts based on ligand-substrate interaction energies in the transition state. 

Applications of Computational Chemistry in Understanding Organic Chemistry
We are collaborating with experimental groups at Pitt and many other institutions to solve problems in organic chemistry using computational methods and programs. Our goal is to establish the most effective strategy to use modern computational methods and hardware to help address the grand challenges in synthetic chemistry. 

 

Most Cited Publications
  1. "Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions." Gavin O Jones, Peng Liu, KN Houk, Stephen L Buchwald. Journal of the American Chemical Society.
  2. "Suzuki− Miyaura Cross-Coupling of Aryl Carbamates and Sulfamates: Experimental and Computational Studies." Kyle W Quasdorf, Aurora Antoft-Finch, Peng Liu, Amanda L Silberstein, Anna Komaromi, Tom Blackburn, Stephen D Ramgren, KN Houk, Victor Snieckus, Neil K Garg. Journal of the American Chemical Society.
  3. "Conversion of amides to esters by the nickel-catalysed activation of amide CN bonds." Liana Hie, Noah F Fine Nathel, Tejas K Shah, Emma L Baker, Xin Hong, Yun-Fang Yang, Peng Liu, KN Houk, Neil K Garg. Nature.
  4. "Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity." Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu, Yun-Dong Wu, KN Houk. Journal of the American Chemical Society.
  5. "Mechanism of Photoinduced Metal-Free Atom Transfer Radical Polymerization: Experimental and Computational Studies." Xiangcheng Pan, Cheng Fang, Marco Fantin, Nikhil Malhotra, Woong Young So, Linda A Peteanu, Abdirisak A Isse, Armando Gennaro, Peng Liu, Krzysztof Matyjaszewski. Journal of the American Chemical Society.
Recent Publications
  1. "Ruthenium-Catalyzed Reductive Cleavage of Unstrained Aryl─ Aryl Bonds: Reaction Development and Mechanistic Study." Jun Zhu, Peng-hao Chen, Gang Lu, Peng Liu, Guangbin Dong. Journal of the American Chemical Society.
  2. "The Thermal Rearrangement of an NHC‐Ligated 3‐Benzoborepin to an NHC‐Boranorcaradiene." Masaki Shimoi, Ilia Kevlishvili, Takashi Watanabe, Steven J Geib, Katsuhiro Maeda, Dennis P Curran, Peng Liu, Tsuyoshi Taniguchi. Angewandte Chemie.
  3. "Tuning the Reactivity of Cyclopropenes from Living Ring‐Opening Metathesis Polymerization (ROMP) to Single‐Addition and Alternating ROMP." Jessica K Su, Zexin Jin, Rui Zhang, Gang Lu, Peng Liu, Yan Xia. Angewandte Chemie.
  4. "An enzymatic platform for the asymmetric amination of primary, secondary and tertiary C (sp 3)–H bonds." Yang Yang, Inha Cho, Xiaotian Qi, Peng Liu, Frances H Arnold. Nature chemistry.
  5. "Diastereo-and Enantioselective CuH-Catalyzed Hydroamination of Strained Trisubstituted Alkenes." Sheng Feng, Hua Hao, Peng Liu, Stephen L Buchwald. ChemRxiv.
Department of Chemistry, University of Pittsburgh
Ph.D., Chemical Physics, Harvard University, 1984
Summary:

Exact and approximate wavepacket dynamics techniques, developed in our group and elsewhere, have been utilized to investigate experimentally observable signatures of condensed phase quantum dynamics. Specific processes include resonance Raman spectra of chromophores (e.g. CS2) in solvents of various polarities, electron transfer of mixed valences transition metal complexes in polar solvents and electron stimulated desorption of adsorbates from solid surfaces. [(e.g., CO on Cu].

Theoretical issues include development of (i) numerical algorithms capable of solving the many-body time-dependent Schrodinger Equation, (ii) implementable formalism for extracting spectroscopic observables from condensed phase wavepacket simulations, and (iii) simple models (e.g., of a single particle interacting with an environment) to aid in the interpretation of experimental and simulation data.

Frontiers include (i) quantum dynamics of systems immersed in liquids and other amorphous environments, (ii) determination of Born-Oppenheimer level electronic structure "on the fly" in the course of during nuclear wavepacket dynamical evolution, (iii) accurate treatment of ele ctronuclear coupling effects, for example, in nondiabatic transition processes, and (iv) understanding the effect of applied laser fields on electron transfer reactions.  

Selected Publications: 
  • "Free energy of nanoparticle binding to multivalent polymeric substrates," Chad Gu, Rob D. Coalson, David Jasnow, and Anton Zilman, J. Phys. Chem. B 121, 6425 (2017)
  • "Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling," Afshin Eskandari Nasrabad, David Jasnow, Anton Zilman, and Rob D. CoalsonJournal of Chemical Physics 145, 064901 (2016)
  • "Simple biophysics underpins collective conformations of the intrinsically disordered proteins of the nuclear pore complex," Vovk, A., Gu, C., Opferman, M.G., Kapinos, L.E., Lim, R.Y.H., Coalson, R.D., Jasnow, D., Zilman, A., eLife 5, e10785 (2016)
  • "Water and ion permeability of a claudin model: A computational study," Laghaei, R., Yu, A.S.L., Coalson, R.D.Proteins: Structure, Function and Bioinformatics 84, 305 (2016)
  • "A polymer-brush-based nanovalve controlled by nanoparticle additives: Design principles," Coalson, R.D., Eskandari Nasrabad, A., Jasnow, D., Zilman, A., J. Phys. Chem. B 119, 11858 (2015)
  • "Calculation of iron transport through human H-chain ferritin," Laghaei, R., Kowallis, W., Evans, D.G., Coalson, R.D., J. Phys. Chem. A 118, 7442 (2014)
Most Cited Publications
  1. "A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel," MG Kurnikova, RD Coalson, P Graf, A Nitzan, Biophysical Journal 76.2 (1999)
  2. "Molecular basis for cation selectivity in claudin-2–based paracellular pores: identification of an electrostatic interaction site," Alan S.L. Yu, Mary H. Cheng, Susanne Angelow, Dorothee Günzel, Sanae A. Kanzawa, Eveline E. Schneeberger, Michael Fromm, Rob D. Coalson, Journal of General Physiology 133.1 (2009)
  3. "A nonequilibrium golden rule formula for electronic state populations in nonadiabatically couples systems," RD Coalson, DG Evans, A Nitzan, Journal of Chemical Physics 101.1 (1994)
  4. "Three-dimensional Poisson-Nernst-Planck theory studies: Influence of membrane electrostatics on gramicidin A channel conductance," AE Cardenas, RD Coalson, MG Kurnikova, Biophysical Journal 79.1 (2000)
  5. "Fourier path-integral Monte Carlo methods: Partial averaging," JD Doll, RD Coalson, DL Freeman, Physical Review Letters 55.1 (1985)
Recent Publications
  1. "Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse grained simulations test simple approximate theories,"  M Ozmaian, D Jasnow, AE Nasrabad, A Zilman, and RD CoalsonJournal of Chemical Physics 148.2 (2018)
  2. "Controlling the Surface Properties of Binary Polymer Brush-Coated Colloids via Targeted Nanoparticles" Ozmaian, M., Freitas, B.A., Coalson, R.D. Journal of Physical Chemistry B
  3. “Calculating tracer currents through narrow ion channels: Beyond the independent particle model." Coalson, R.D., Jasnow, D.     Journal of Physics Condensed Matter
    30(29),294002. (2018).
  4. "Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories." Ozmaian, M., Jasnow, D., Eskandari Nasrabad, A., Zilman, A., Coalson, R.D.     Journal of Chemical Physics 148(2),024902. (2018).
  5. "Driven water/ion transport through narrow nanopores: A molecular dynamics perspective." Coalson, R.D.     Faraday Discussions 209, pp. 249-257. (2018).
  6. "Free Energy of Nanoparticle Binding to Multivalent Polymeric Substrates." Gu, C., Coalson, R.D., Jasnow, D., Zilman, A.     Journal of Physical Chemistry B 121(26), pp. 6425-6435. (2017).

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