Noa Marom

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.

Students

Manny Bier

Graduate Student

ibier@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Alfred Liu

Graduate Student

xingyul1@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Harriet O'Brien

Undergraduate Student

hobrien@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Tim Rose

Graduate Student

trose@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Rithwik Tom

Graduate Student

rtom@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Xiaopeng Wang

Postdoctoral Fellow

xiaopen1@andrew.cmu.edu
143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University

Sunny Yang

Graduate Student


143 Roberts Engineering Hall, Pittsburgh PA, 15213

Affiliation:

Materials Science & Engineering
Carnegie Mellon University
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.

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