Results 211 to 220 of about 15,459,849 (275)

Structure–Activity Relationships in Methyl‐Driven Overhauser Effect DNP

Chemistry – A European Journal, EarlyView.
Dynamic nuclear polarization (DNP) was investigated in a wide array of methyl‐containing Blatter radicals to identify design principles for the synthesis of an Overhauser DNP polarizing agent. Fourteen different radicals were synthesized, which revealed that only radicals possessing sterically unhindered methyl groups in sites of high spin density were
Ananya Mukherji, Emma A. Foley, Shubha S. Gunaga, Thierry Dubroca, Mukaila A. Ibrahim, Jin‐Seok Yi, Nisreen Sharara, Syed Raza, Fadwat Bazzi, Simona Marincean, Dragos F. Flesariu, Panayiotis A. Koutentis, Frédéric Mentink‐Vigier, Takeshi Kobayashi, Christos P. Constantinides, Frédéric A. Perras   +15 more
wiley   +1 more source

Capturing Thermal Effects Beyond the Zero‐Temperature Approximation Using the Uniform Electron Gas

Contributions to Plasma Physics, EarlyView.
ABSTRACT Density functional theory at finite temperatures often relies on the zero‐temperature approximation, which uses a ground‐state exchange‐correlation functional with thermalized densities. This approach, however, neglects the explicit temperature dependence of the exchange‐correlation free energy—a key factor in regimes such as warm dense matter,
Brianna Aguilar‐Solis, Brittany P. Harding, Aurora Pribram‐Jones   +2 more
wiley   +1 more source

Molecular insights into the effect of small molecule impurities in the ring-opening polymerization of [PCl₂N]₃ using quantum mechanical analysis.

Phys Chem Chem Phys
Xue Y, Salmon CR, Gogonea V.
europepmc   +1 more source

The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations. [PDF]

J Chem Theory Comput
Hutton L, Carrascosa AM, Simmermacher M, Kirrander A.   +3 more
europepmc   +1 more source

Recent Advances of Perovskite Oxides for Air Pollution Control Chemistry: The Closed Loop From Design to Application

EcoEnergy, EarlyView.
This review summarizes a descriptor‐guided framework for linking theoretical calculations, in situ/operando characterization, synthesis regulation, and application screening in functional materials. Emphasis is placed on dynamic structure–property relationships that enable low‐cost material design with enhanced activity, stability, and environmental ...
Yanyu Jin, Zezheng Tang, Hengfan Wu, Xing Yuan, Zongxiang Yang, Weijia An, Wenquan Cui, Xianguang Meng, Ying Xu, Junhua Li   +9 more
wiley   +1 more source

The Newton-X platform for mixed quantum-classical dynamics.

Phys Chem Chem Phys
Barbatti M, Mattos RS, Demoulin B, de O Bispo M, Bondanza M, Brady M, Crespo-Otero R, de Miranda EGF, Dral PO, Granucci G, Hehn A, Hernández FJ, Iuzzolino G, Kar R, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Mukhopadhyay A, Perrella F, Persico M, Pinheiro M, Pittner J, Plasser F, Rega N, Sangiogo-Gil E, Thorat T, Toldo JM, Tomaz AA, Varella MTDN, Vasquez L.   +30 more
europepmc   +1 more source

Zeeman Level Anti-Crossing and Slow Magnetic Relaxation in an S-Functionalized Abnormal NHC-Supported Linear CoII3 Single-Molecule Magnet. [PDF]

Inorg Chem
Mondal S, Kumar S, Das S, Ungur L, Schwarz B, Mondal KC.   +5 more
europepmc   +1 more source

Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy. [PDF]

J Phys Chem B
Carravetta V, Söderström J, de Brito AN, Öhrwall G, Ågren H, Rubensson JE, Agåker M, Ekholm V, Tokushima T, Ghosh A, Björneholm O.   +10 more
europepmc   +1 more source