Results 191 to 200 of about 106,304 (285)

Enhancing crystal structure prediction methods for flexible small molecule pharmaceuticals

This thesis presents methods for crystal structure prediction, introducing techniques that improve the identification of conformations used as seeds in the search for crystal structures.
Bramley, James
core  

Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics. [PDF]

J Chem Theory Comput
Correa GB, Konstantinopoulos S, Tan BI, Zhang Y, Tavares FW, Adjiman CS, Maginn EJ.   +6 more
europepmc   +1 more source

Resolving the Cu(bdc) Conundrum: Identifying Non‐Porous Packing of Prototypical Coordination‐Network Thin Films Combining Advanced Diffraction Techniques and Computational Modelling

Advanced Functional Materials, EarlyView.
Solution‐processed Cu(bdc) forms prototypical MOF thin films for which a multitude of not fully satisfactory structural models have been suggested. Combining rotating grazing‐incidence diffraction and X‐ray reflectivity on two complementary samples with density‐functional theory, we first discard the previously suggested models and then identify a non ...
Narges Taghizade, Mario Fratschko, Robbin Steentjes, Mercedes Linares‐Moreau, Paolo Falcaro, Christof Wöll, Roland Resel, Egbert Zojer   +7 more
wiley   +1 more source

A theoretical framework for the design of molecular crystal engines. [PDF]

Chem Sci, 2023
Cook CJ, Li W, Lui BF, Gately TJ, Al-Kaysi RO, Mueller LJ, Bardeen CJ, Beran GJO.   +7 more
europepmc   +1 more source

Crystal structure prediction with WIEN2k [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2005
K. Schwarz, P. Blaha
openaire   +1 more source

Engineering Pendant Group Chemistry to Control Hydrophilicity and Oxidative Degradation of Thioketal‐Based Biomaterials

Advanced Functional Materials, EarlyView.
Thioketal (TK) polymers are promising biomaterials due to their selective biodegradation by reactive oxygen species (ROS), but they respond slowly to physiologic doses of ROS. Here, the TK bond's pendant groups are modified to enhance the degradation of TK‐based implants both in vitro and in vivo.
Karina A. Bruce, Dylan W. Marques, Alan J. Fullenkamp, Emma‐Louise Lowell, Rais B. Fataki, Jake D. Ryan, John R. Martin   +6 more
wiley   +1 more source

Nanoengineered Binetworks in Multifunctional Anionic Block Polymer Mesoblends for Improved Mechanical Properties

Advanced Functional Materials, EarlyView.
Mesoblends consist of a nanostructured polymer into which a second polymer is imbibed with a selective solvent. In this work, a solvent‐templatable pentablock terpolymer possessing a sulfonated midblock is modified with a hydrophilic polymer that is photocrosslinked in situ, yielding a hierarchical binetwork.
Kacie M. Wells, Ivan Kuzmenko, Reza A. Ghiladi, Richard J. Spontak   +3 more
wiley   +1 more source

Rich polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction. [PDF]

Commun Chem, 2020
Li X, Ou X, Wang B, Rong H, Wang B, Chang C, Shi B, Yu L, Lu M.   +8 more
europepmc   +1 more source

Glissile Interphase Boundaries Enable Collective Phase Switching in Epitaxial Polar Oxides

Advanced Functional Materials, EarlyView.
A triple point is identified in the phase diagram of low‐symmetry epitaxial BiFeO3 thin film along with an extended regime of phase competition associated with a flattened energy landscape. The electromechanical response is shown to be governed by correlated interphase‐boundary motion, including scale‐free avalanche dynamics characteristic of systems ...
Mohammad Moein Seyfouri, Oliver Paull, Ralph Bulanadi, Yasuhiro Sakamoto, Shintaro Yasui, Mikayla Lord, Mahak Chhabra, David Walker, Patrycja Paruch, Shery Chang, Nagarajan Valanoor, Daniel Sando   +11 more
wiley   +1 more source

Unlocking Exceptional Strengthening in Aluminum Alloys via Interstitial Cottrell Atmosphere Formation

Advanced Functional Materials, EarlyView.
Cyclic unloading‐aging‐reloading micro‐tensile tests under various aging durations and temperatures, combined with comprehensive microstructural characterization reveal that the yield point phenomenon in Aluminum‐Carbon (Al‐C) thin films originates from Cottrell atmosphere formation.
Zion Lee, Hojang Kim, Yixuan Hu, Injong Oh, Tae‐Hyeok Kang, Hyeonbeen Noh, Yuhyun Park, Sunkun Choi, Pyuck‐Pa Choi, Kolan Madhav Reddy, Gi‐Dong Sim   +10 more
wiley   +1 more source