Articles with public access mandates - Imanuel BierLearn more
Not available anywhere: 3
Computational Fluid Dynamics Studies of a Flow Reactor: Free Energies of Clusters of Sulfuric Acid with NH3 or Dimethyl Amine
DR Hanson, I Bier, B Panta, CN Jen, PH McMurry
The Journal of Physical Chemistry A 121 (20), 3976-3990, 2017
Mandates: US National Science Foundation
Performance of dispersion-inclusive density functional theory methods for energetic materials
D O’Connor, I Bier, YT Hsieh, N Marom
Journal of Chemical Theory and Computation 18 (7), 4456-4471, 2022
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments
I Bier, N Marom
The Journal of Physical Chemistry A 124 (49), 10330-10345, 2020
Mandates: US National Science Foundation, US Department of Defense
Available somewhere: 8
Genarris 2.0: A random structure generator for molecular crystals
R Tom, T Rose, I Bier, H O’Brien, Á Vázquez-Mayagoitia, N Marom
Computer Physics Communications 250, 107170, 2020
Mandates: US National Science Foundation, US Department of Energy
Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor
I Bier, D O'Connor, YT Hsieh, W Wen, A Hiszpanski, TYJ Han, N Marom
CrystEngComm, 2021
Mandates: US Department of Energy
Ogre: A python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
S Yang, I Bier, W Wen, J Zhan, S Moayedpour, N Marom
The Journal of Chemical Physics 152 (24), 2020
Mandates: US Department of Energy, US Department of Defense
Inverse design of tetracene polymorphs with enhanced singlet fission performance by property-based genetic algorithm optimization
R Tom, S Gao, Y Yang, K Zhao, I Bier, EA Buchanan, A Zaykov, Z Havlas, ...
Chemistry of Materials 35 (3), 1373-1386, 2023
Mandates: US National Science Foundation, US Department of Energy
Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions
Y Zhang, I Bier, V Viswanathan
ACS Energy Letters 7 (11), 4061-4070, 2022
Mandates: US Department of Energy
Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX
D O’Connor, I Bier, R Tom, AM Hiszpanski, BA Steele, N Marom
Crystal Growth & Design 23 (9), 6275-6289, 2023
Mandates: US Department of Energy
Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)
S Moayedpour, I Bier, W Wen, D Dardzinski, O Isayev, N Marom
The Journal of Physical Chemistry C 127 (21), 10398-10410, 2023
Mandates: US National Science Foundation, US Department of Energy, US Department of …
The seventh blind test of crystal structure prediction: structure generation methods
LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ...
Structural Science 80 (6), 2024
Mandates: UK Engineering and Physical Sciences Research Council, UK Science and …
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