Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

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Crystal Structure and Prediction

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Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

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Structure–Bioactivity-Relationships and Crystallographic Analysis of Secondary Interactions in Pregnane-Based Steroids

(2011) Bhavnaish Chand   JOURNAL OF CHEMICAL CRYSTALLOGRAPHY

Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Tunable recognition of the steroid  -face by adjacent  -electron density

(2010) T. Friscic et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

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