Results 171 to 180 of about 1,238,882 (296)

Straightforward Synthesis, Spectroscopic Characterizations, Molecular Docking, Molecular Dynamics Simulations, and Comprehensive DFT Calculations of Novel Tetrazole 1,5 and 2,5-Disubstituted Tetrazole Scaffolds. [PDF]

ChemistryOpen
Sghyar R, Chelouan A, Ibrahimi BE, Blacque O, Mathada BS, Karunakar P, Moussaoui O, Lahyaoui M, Mague JT, Aghmiz A, El-Gendy M, Hefnawy M, Sebbar NK.   +12 more
europepmc   +1 more source

Sub‐nm2 Ferroelectric Domains via Charged 180° Walls in ZrO2

Advanced Materials, EarlyView.
Ferroelectric ZrO2${\rm ZrO}_2$ thin films host closely spaced charged 180∘$^{\circ }$ domain walls that vertically compress polar domains beyond their lateral half‐unit‐cell limit. These head‐to‐head and tail‐to‐tail walls show distinct bulk‐like structures, natural oxygen‐mediated stabilization, and highly asymmetric mobility, highlighting new ...
Nashrah Afroze, Hamoon Fahrvandi, Guodong Ren, Pawan Kumar, Christopher Nelson, Sarah Lombardo, Mengkun Tian, Ping‐Che Lee, Jiayi Chen, Manifa Noor, Kisung Chae, Sanghyun Kang, Prasanna Venkat Ravindran, Matthew Bergschneider, Gwan Yeong Jung, Pravan Omprakash, Gardy K. Ligonde, Nujhat Tasneem, Dina Triyoso, Steven Consiglio, Kanda Tapily, Robert Clark, Gert Leusink, Jayakanth Ravichandran, Shimeng Yu, Andrew R Lupini, Andrew C Kummel, Kyeongjae Cho, Duk‐Hyun Choe, Nazanin Bassiri‐Gharb, Josh Kacher, Rohan Mishra, Jun Hee Lee, Asif Khan   +33 more
wiley   +1 more source

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 more
europepmc   +1 more source

Multi‐Li+ Coordination for Superior Room‐Temperature Ionic Conductivity in PEO Solid Electrolytes

Advanced Materials, EarlyView.
A phosphonate‐functionalized polycarboxylate ether (P‐PCE) is introduced into PEO electrolytes to induce multi‐Li+ ions coordination, which effectively dissociates lithium salts, liberates Li+ from the strong chelation by PEO chains, and promotes fast Li+ hopping between adjacent coordination sites. Simultaneously, this design establishes dynamic, high‐
Hengming Yan, Bowen Zhang, Xuefan Liu, Lu Wang, Cunlong Hu, Anran Sheng, Congcong Zhang, Linglong Kong, Zhenzhen Wu, Yulin Zhong, Sheng Liu, Shanqing Zhang   +11 more
wiley   +1 more source

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations. [PDF]

J Phys Chem B
Miranda VR, Morgon NH.
europepmc   +1 more source

Interface‐Mediated Catalysis for Improved Hydrogen Storage in Reactive Hydride Composites

Advanced Materials, EarlyView.
Catalyst–hydride interfaces are engineered in Co@C‐ and Ni@C‐modified 2LiH + MgB2 reactive hydride composites to accelerate hydrogen uptake and release. Multiscale scattering, in‐situ synchrotron radiation powder x‐ray diffraction and density functional theory calculations reveal the structural and electronic origin of the catalytic enhancement ...
Yuanyuan Shang, Pawan Kumar Soni, Han Ge, Weijie Yang, Fahim Karimi, Thi Thu Le, Tamás Simon, Michael Fröba, Jitendra Mata, Joshua King, Hai‐Wen Li, Thomas Klassen, Claudio Pistidda   +12 more
wiley   +1 more source

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
europepmc   +1 more source

Bridging Biosensing and Hardware‐Level Data Security With a Conjugated Radical Polymer

Advanced Materials, EarlyView.
A conjugated radical polymer provides two complementary functions within a common material platform: sensitive dopamine biosensing and device‐specific stochastic electrical responses for security. The work demonstrates a materials‐based approach for combining bioelectronic signal acquisition with hardware‐level authentication while maintaining the ...
Hoyeon Lee, Jaehyoung Ko, Dinh Cung Tien Nguyen, Yeong Kwon Kim, Daeun Kim, Soo Jin Cho, Sung Gap Im, Byung Chul Jang, Byung Joon Moon, Yongho Joo   +9 more
wiley   +1 more source

DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants. [PDF]

Nat Commun
Perras FA, Zwanziger JW, Rossini AJ.
europepmc   +1 more source

Ionic Cocrystal Programming of Spatial Ionic Organization in Carbon Nitrides Enables Highly Efficient H2O2 Photosynthesis

Advanced Materials, EarlyView.
Ionic cocrystal‐programmed ionic organization establishes a general strategy for electrostatic programming in polymeric photocatalysts. ABSTRACT Controlling the spatial organization of ions in polymeric photocatalysts remains a fundamental challenge for optimizing charge transport and catalytic selectivity in solar‐driven hydrogen peroxide (H2O2 ...
Anna Lo Presti, Zahra Hajiahmadi, Sam A. J. Hillman, Mu Xiao, James R. Durrant, Thomas D. Kühne, Christian Mark Pelicano   +6 more
wiley   +1 more source