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The Journal of Chemical Physics
|
July 3, 2020
Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
Shuyang Yang, Imanuel Bier, Wen Wen, et al.
Journal of Chemical Theory and Computation
|
October 30, 2025
Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press
Yi Yang, Rithwik Tom, Jose A G L Wui, et al.
Physical Review Letters
|
September 28, 2010
Stacking and registry effects in layered materials: the case of hexagonal boron nitride
Noa Marom, Jonathan Bernstein, Jonathan Garel, et al.
Crystal Growth & Design
|
January 4, 2024
Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX
Dana O'Connor, Imanuel Bier, Rithwik Tom, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom, Alexandre Tkatchenko, Mariana Rossi, et al.
Journal of Chemical Theory and Computation
|
April 23, 2026
Structure Prediction of Organic/Inorganic Interfaces with Genarris
Haoran Ni, Kevin Larkin, Wen Wen, et al.
Journal of Chemical Theory and Computation
|
February 27, 2018
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
Farren Curtis, Xiayue Li, Timothy Rose, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
May 22, 2024
Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory
Xiaopeng Wang, Siyu Gao, Yiqun Luo, et al.
Scientific Data
|
April 23, 2025
PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals
Siyu Gao, Xingyu Liu, Yiqun Luo, et al.
The Journal of Chemical Physics
|
July 2, 2018
Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation
Xiayue Li, Farren S Curtis, Timothy Rose, et al.
Page
of 5
Search research articles
Search
Showing results (21-30 of 49) with videos related to
Sort By:
Page
of 5
The Journal of Chemical Physics
|
July 3, 2020
Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
Shuyang Yang, Imanuel Bier, Wen Wen, et al.
Journal of Chemical Theory and Computation
|
October 30, 2025
Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press
Yi Yang, Rithwik Tom, Jose A G L Wui, et al.
Physical Review Letters
|
September 28, 2010
Stacking and registry effects in layered materials: the case of hexagonal boron nitride
Noa Marom, Jonathan Bernstein, Jonathan Garel, et al.
Crystal Growth & Design
|
January 4, 2024
Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX
Dana O'Connor, Imanuel Bier, Rithwik Tom, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom, Alexandre Tkatchenko, Mariana Rossi, et al.
Journal of Chemical Theory and Computation
|
April 23, 2026
Structure Prediction of Organic/Inorganic Interfaces with Genarris
Haoran Ni, Kevin Larkin, Wen Wen, et al.
Journal of Chemical Theory and Computation
|
February 27, 2018
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
Farren Curtis, Xiayue Li, Timothy Rose, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
May 22, 2024
Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory
Xiaopeng Wang, Siyu Gao, Yiqun Luo, et al.
Scientific Data
|
April 23, 2025
PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals
Siyu Gao, Xingyu Liu, Yiqun Luo, et al.
The Journal of Chemical Physics
|
July 2, 2018
Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation
Xiayue Li, Farren S Curtis, Timothy Rose, et al.
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of 5