From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes. [PDF]
Chem SciJuan-Royo P, Day GM.
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Accelerated crystal structure prediction of multi-elements random alloy using expandable features. [PDF]
Sci Rep, 2021 Jin T, Park I, Park T, Park J, Shim JH.
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Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions
Advanced Functional Materials, EarlyView.Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
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An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction. [PDF]
Cryst Growth DesMartin J, Ceriotti M, Day GM.
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Data-efficient machine learning for molecular crystal structure prediction. [PDF]
Chem Sci, 2021 Wengert S +3 more
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Fermi Surface Nesting and Anomalous Hall Effect in Magnetically Frustrated Mn2PdIn
Advanced Functional Materials, EarlyView.Mn2PdIn, a frustrated inverse Heusler alloy, showing electronic‐structure driven anomalous Hall effect with Weyl crossings, Fermi‐surface nesting and near‐zero magnetization ideal for low‐magnetization spintronics. Abstract Noncollinear magnets with near‐zero net magnetization and nontrivial bulk electronic topology hold significant promise for ...
Afsar Ahmed +7 more
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Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control. [PDF]
Adv Sci (Weinh)Omee SS, Wei L, Dey S, Hu J.
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Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. [PDF]
Nat Commun, 2021 Sun L, Marques MAL, Botti S.
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Reevaluating the Activity of ZIF‐8 Based FeNCs for Electrochemical Ammonia Production
Advanced Functional Materials, EarlyView.Though receiving much attention, the field of electrochemical nitrogen reduction reaction (eNRR) to ammonia is marked by doubts about whether this reaction is possible in aqueous media. This work sheds light on this question for iron single‐atom on N‐doped carbon (FeNC) catalysts—a class of well‐known catalysts that is also worth testing for the sister
Caroline Schneider +6 more
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Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution. [PDF]
Commun ChemIuzzolino L +5 more
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