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Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

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Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

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

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J-Aggregation Enhanced Thermally Activated Delayed Fluorescence for Amplified Spontaneous Emission

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Crystal Structure Prediction Methods for Organic Molecules: State of the Art

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New Helicene-Type Hole-Transporting Molecules for High-Performance and Durable Perovskite Solar Cells

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First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

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Mechanochemical Scholl Reaction on Phenylated Cyclopentadiene Core: One‐Step Synthesis of Fluoreno[5]helicenes

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Controlling anisotropic properties by manipulating the orientation of chiral small molecules

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Rational Design of New Conjugated Polymers with Main Chain Chirality for Efficient Optoelectronic Devices: Carbo[6]Helicene and Indacenodithiophene Copolymers as Model Compounds

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Remarkable Enhancement of Hole Mobility of Novel DA‐D’‐AD Small Molecules by Thermal Annealing: Effect of the D’‐Bridge Block.

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HCGA: Highly comparative graph analysis for network phenotyping

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Computational modeling to assist in the discovery of supramolecular materials

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Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport

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Pinpoint-fluorinated polycyclic aromatic hydrocarbons (F-PAHs) and their heteroaromatic analogs: syntheses, reactivities, and properties

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Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

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Effect of methyl substituent in the fjord region on the conformational stability of aza[5]helicenes

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Charge mobility calculation of organic semiconductors without use of experimental single-crystal data

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The synergy of experimental and theoretical investigation of solvent impact on structural, physicochemical properties of a bioactive meta-para Schiff base crystal: 4-Bromo 3-nitrobenzylidene aniline

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Persistent Organic Room-Temperature Phosphorescence in Cyclohexane-trans-1,2-Bisphthalimide Derivatives: The Dramatic Impact of Heterochiral vs Homochiral interactions

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Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

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A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

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Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir

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Molecules, 2021, 26, 7178
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Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction

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Packing Preferences of Chalcones: A Model Conjugated Pharmaceutical Scaffold

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