N. Marom

发表

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

A. Tkatchenko, L. Kronik, Vivekanand V. Gobre, 2011, Journal of chemical theory and computation.

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.

N. Marom, Farren Curtis, Xiaopeng Wang, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Accurate description of the electronic structure of organic semiconductors by GW methods

N. Marom, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals.

J. Chelikowsky, Minjung Kim, N. Marom, 2015, The Journal of chemical physics.

Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction.

N. Marom, I. Bier, Shuyang Yang, 2020, The Journal of chemical physics.

Stacking and registry effects in layered materials: the case of hexagonal boron nitride.

A. Tkatchenko, L. Kronik, E. Joselevich, 2010, Physical review letters.

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.

A. Tkatchenko, L. Kronik, M. Scheffler, 2010, Journal of chemical theory and computation.

Pyrene-stabilized acenes as intermolecular singlet fission candidates: importance of exciton wave-function convergence

C. Cook, N. Marom, Bohdan Schatschneider, 2020, Journal of physics. Condensed matter : an Institute of Physics journal.

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

L. Kronik, S. Kümmel, N. Marom, 2010 .

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

L. Kronik, S. Kümmel, N. Marom, 2009 .

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores

N. Marom, Siyu Gao, Xiaopeng Wang, 2022, Physical Review Research.

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation.

K. Reuter, Á. Vázquez-Mayagoitia, H. Oberhofer, 2018, The Journal of chemical physics.

Electronic structure of copper phthalocyanine: a comparative density functional theory study.

G. Scuseria, L. Kronik, O. Hod, 2008, The Journal of chemical physics.

Many-body dispersion interactions in molecular crystal polymorphism.

A. Tkatchenko, J. Chelikowsky, R. Distasio, 2012, Angewandte Chemie.

Scale-Dependent Optimized Homoepitaxy of InAs(111)A

P. Krogstrup, N. Marom, R. Batabyal, 2022, Crystal Growth & Design.

Structure searching methods: general discussion.

Volker L. Deringer, J. C. Schön, Peter R. Spackman, 2018, Faraday discussions.

First Principles Study of the Electronic Structure of the Ni$_2$MnIn/InAs and Ti$_2$MnIn/InSb interfaces

N. Marom, P. Crowell, V. Pribiag, 2022, 2209.14101.

3D electron diffraction reveals the chiral nature of the malaria pigment crystal hemozoin

L. Houben, M. Elbaum, J. Gilchrist, 2022 .

Beyond the GW approximation: A second-order screened exchange correction

M. Scheffler, F. Caruso, X. Ren, 2015 .

First Principles Study of the Electronic Structure of the Ni$_2$MnIn/InAs and Ti$_2$MnIn/InSb interfaces

James M. Etheridge, N. Marom, P. Crowell, 2022, 2209.14101.

Genarris 2.0: A random structure generator for molecular crystals

Á. Vázquez-Mayagoitia, N. Marom, I. Bier, 2019, Comput. Phys. Commun..

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 2. Pressure-Dependent Electronic Properties

C. Cook, S. Jezowski, N. Marom, 2018, The Journal of Physical Chemistry C.

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

C. Cook, S. Jezowski, N. Marom, 2018, The Journal of Physical Chemistry C.

Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization

J. Michl, N. Marom, Siyu Gao, 2023, Chemistry of materials : a publication of the American Chemical Society.

The Malaria Pigment Hemozoin Comprises at Most Four Different Isomer Units in Two Crystalline Models: Chiral as Based on a Biochemical Hypothesis or Centrosymmetric Made of Enantiomorphous Sectors

M. Burghammer, J. Als-Nielsen, R. Feidenhans'l, 2014 .

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

A. Tkatchenko, L. Kronik, N. Marom, 2011 .

On the possibility of singlet fission in crystalline quaterrylene.

C. Cook, N. Marom, Bohdan Schatschneider, 2017, The Journal of chemical physics.

Topological properties of SnSe/EuS and SnTe/CaTe interfaces

N. Marom, Shuyang Yang, Chunzhi Wu, 2020, Physical Review Materials.

First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface

C. Palmstrøm, M. Hocevar, V. Strocov, 2023, ACS applied materials & interfaces.

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

A. Görling, C. Neiss, N. Marom, 2017, Journal of chemical theory and computation.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.

Patrick Rinke, J. V. Ortiz, Xinguo Ren, 2016, Journal of chemical theory and computation.

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.

Álvaro Vázquez-Mayagoitia, Timothy Rose, Farren Curtis, 2018, Journal of chemical theory and computation.

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.

Farren Curtis, Noa Marom, Timothy Rose, 2018, Journal of chemical theory and computation.

Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments.

N. Marom, I. Bier, 2020, The journal of physical chemistry. A.

Electronic Structure-Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms

Timothy J. Williams, Victor Wen-zhe Yu, Volker Blum, 2017 .

Effect of crystal packing on the excitonic properties of rubrene polymorphs

N. Marom, Stephen Monaco, Bohdan Schatschneider, 2016 .

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle‐Resolved Photoemission Spectroscopy

G. Aeppli, D. Gresch, G. W. Winkler, 2020, Advanced Quantum Technologies.

An energetics perspective on why there are so few triplet–triplet annihilation emitters

N. Marom, D. Congreve, Daniel N. Congreve, 2020 .

Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters.

A. Tkatchenko, J. Chelikowsky, X. Ren, 2014, The journal of physical chemistry letters.

Dependence of the electronic structure of the EuS/InAs interface on the bonding configuration

N. Marom, V. Pribiag, Shuyang Yang, 2021, 2104.01623.

Multiple dye interactions in plastic scintillators: Effects on pulse shape discrimination

N. Zaitseva, N. Marom, A. Glenn, 2020 .

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.

J. V. Ortiz, J. Brédas, C. Sherrill, 2016, Journal of chemical theory and computation.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

J. V. Ortiz, C. Sherrill, R. M. Richard, 2016, Journal of chemical theory and computation.

Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors

N. Marom, Siyu Gao, Xingyu Liu, 2020, The Journal of Physical Chemistry C.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.

Patrick Rinke, Noa Marom, P. Rinke, 2016, Journal of chemical theory and computation.

First-principles feasibility assessment of a topological insulator at the InAs/GaSb interface

G. W. Winkler, N. Marom, D. Pikulin, 2021, Physical Review Materials.

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

Noa Marom, Maituo Yu, Shuyang Yang, 2020, npj Computational Materials.

Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor

N. Marom, T. Y. Han, A. Hiszpanski, 2021, CrystEngComm.

Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules

Noa Marom, N. Marom, Thomas Körzdörfer, 2012 .

Finding predictive models for singlet fission by machine learning

L. Ghiringhelli, N. Marom, Siyu Gao, 2022, npj Computational Materials.

Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory

A. Tkatchenko, J. Chelikowsky, X. Ren, 2011 .

Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for TCNQ on TTF

O. Isayev, Wen Wen, N. Marom, 2023, 2301.07594.

Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures.

J. Chelikowsky, N. Sai, Minjung Kim, 2014, The Journal of chemical physics.

Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission

C. Cook, N. Marom, Bohdan Schatschneider, 2019, The Journal of Physical Chemistry C.

Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)

O. Isayev, N. Marom, I. Bier, 2023, The Journal of Physical Chemistry C.

A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?

J. Chelikowsky, M. Scheffler, Á. Rubio, 2012, 1211.0416.

Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping.

J. Chelikowsky, N. Sai, J. Moussa, 2012, Physical review letters.

Benchmark of GW methods for azabenzenes

Angel Rubio, James R. Chelikowsky, Matthias Scheffler, 2012 .

Electronic structure of copper phthalocyanine from G0W0 calculations

J. Chelikowsky, L. Kronik, X. Ren, 2011 .

Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre.

N. Marom, Shuyang Yang, Saeed Moayedpour, 2021, The Journal of chemical physics.

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

L. Kronik, N. Marom, 2009 .

Origin of surface and subband states at the InAs(111)A surface

P. Krogstrup, N. Marom, F. Corsetti, 2023, PHYSICAL REVIEW MATERIALS.

Computational design of nanoclusters by property-based genetic algorithms: Tuning the electronic properties of (TiO2 )n clusters

L. Ghiringhelli, N. Marom, S. Bhattacharya, 2015, 1501.05855.

Structure selection based on high vertical electron affinity for TiO2 clusters.

J. Chelikowsky, Minjung Kim, N. Marom, 2012, Physical review letters.

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Jean-Luc Brédas, C. David Sherrill, Noa Marom, 2012 .

Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX

N. Marom, A. Hiszpanski, I. Bier, 2023, Crystal growth & design.

Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules

N. Marom, 2014 .

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

L. Kronik, N. Marom, 2009 .

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

A. Tkatchenko, L. Kronik, M. Scheffler, 2011, Journal of chemical theory and computation.

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.

A. Tkatchenko, L. Kronik, M. Scheffler, 2010, Journal of chemical theory and computation.

Electrodynamic response and stability of molecular crystals

Alexandre Tkatchenko, Noa Marom, Guo-Xu Zhang, 2012, 1211.1683.

Inverted Lowest Singlet and Triplet Excitation Energy Ordering of Graphitic Carbon Nitride Flakes.

Aizhu Wang, N. Marom, Xiaopeng Wang, 2023, The journal of physical chemistry letters.