Results 241 to 250 of about 9,360 (305)

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Modular Assembly of Chiral Cp* Clones Unlocks Performant Catalysts for Enantioselective C-H Functionalizations. [PDF]

J Am Chem Soc
Van Den Bossche B, Cramer N.
europepmc   +1 more source

Structure and Spectroscopy of Free Base, Copper, and Zinc Tetrapentylporphyrin. [PDF]

J Phys Chem A
Muldowney BE, Ajayi ND, Chen WY, Geier GR, Ziegler CJ, Nemykin VN.   +5 more
europepmc   +1 more source

Harnessing Organopotassium Reagents for Cross-Coupling with YPhos-Pd Catalysts: Opportunities, Applications, and Challenges. [PDF]

J Am Chem Soc
Knyszek D, Löffler J, Anderson DE, Hevia E, Gessner VH.   +4 more
europepmc   +1 more source

Selective Bicarbonate Receptors for Direct Ocean Capture of CO₂. [PDF]

JACS Au
Martinon TLM, Sinha A, Schlimgen AW, Persell AD, Garner TE, Peterson KL, Siepmann JI, Pierre VC.   +7 more
europepmc   +1 more source

Metalloporphyrin-based hybrid photocatalyst for bisphenol A degradation: kinetics, HRMS-based analysis of transformation products, and toxicity assessment. [PDF]

RSC Adv
Tsamtzidou CK, Theodoridis A, Bitsos DR, Chalaris M, Ladomenou K, Nannou C.   +5 more
europepmc   +1 more source

Comprehensive perspectives of metal and metal-free C-H activation approaches in pyrimidines and related heteroarenes: scope, mechanistic insights, and synthetic utility. [PDF]

RSC Adv
Mirfarah A, Hatami S, Shiri A.
europepmc   +1 more source

Metalation calculator for E. coli strain BW25113 grown in M9 minimal media

Clough SE, Glasfeld A, Robinson NJ.
europepmc   +1 more source

Protein metalation in a nutshell

FEBS Letters, 2023
Metalation, the acquisition of metals by proteins, must avoid mis-metalation with tighter binding metals. This is illustrated by four selected proteins that require different metals: all show similar ranked orders of affinity for bioavailable metals, as ...
Deenah Osman, Nigel J Robinson
exaly   +3 more sources

In Situ Anionic Shielding for Regioselective Metalation: Directed peri and Iterative Metalation Routes to Polyfunctionalized 7‐Azaindoles

Angewandte Chemie - International Edition, 2012
International audienceStrolling the ring: a general regioselective directed peri(C4)-metalation route to 1 through an in situ N-anionic protection of C2 is reported.
Cedric Schneider, VÍCTOR Snieckus
exaly   +2 more sources