Results 131 to 140 of about 134,654 (299)

Artificial Intelligence Predictions in Huge Chemical Spaces: Chiroptical Properties of [6]‐helicene Family

Advanced Science, EarlyView.
This study shows that a local, data‐driven AI model can accurately predict diverse optical and chiroptical properties of [6]helicenes using information from close structural neighbours. Combined with genetic algorithms, it enables inverse design for tailored properties, establishing practical structure–property rules for efficient molecular discovery ...
Rafael G. Uceda, Sandra Míguez‐Lago, Carlos M. Cruz, Boris Pérez‐Cañedo, Alfonso Gijón, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +8 more
wiley   +1 more source

Influence of aromatic substituents on the synthesis of schiff bases derived from trans-(R,R)-diaminocyclohexane: a spectrophotometric and dft b3lyp study

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
In this work, the synthesis of Schiff bases derived from trans-(R,R)-diaminocyclohexane by microwave irradiation (MW) is presented. The reaction yields varied between 31% and 69%, being influenced by the electronic nature of the substituents (H, Cl, Br ...
Lili Dahiana Becerra, Carlos Coy-Barrera, Diego Quiroga   +2 more
doaj   +1 more source

Molecularly Bridged Heterointerface Engineering: Designing Transparent, Wear‐Resistant, Hard yet Flexible Optoelectronic Protective Film

Advanced Science, EarlyView.
A molecular‐bridging heterogeneous interface engineering strategy is introduced to combine a polyhedral oligomeric silsesquioxane (POSS)‐based hard coating with a colorless polyimide (CPI)‐based flexible layer. The robust heterogeneous interface endows the integrated system with the superior properties of both layers and their synergistic ...
Huiyang Lu, Zihui Liu, Jianan Yuan, Yunhao Wei, Shuangfei Xiang, Qinghua Lu   +5 more
wiley   +1 more source

Modular Design of High-Brightness pH-Activatable Near-Infrared BODIPY Probes for Noninvasive Fluorescence Detection of Deep-Seated Early Breast Cancer Bone Metastasis: Remarkable Axial Substituent Effect on Performance. [PDF]

ACS Cent Sci, 2021
Wu P, Zhu Y, Liu S, Xiong H.
europepmc   +1 more source

Electrochemical Hofmann Rearrangement for Modular Synthesis of Unsymmetrical Ureas and Late‐Stage Modification of Drugs

Advanced Science, EarlyView.
An electrochemical Hofmann rearrangement of amide involving amine or other amide nucleophiles has been developed. The use of NaI guarantees the feasibility and compatibility of the electrosynthesis protocol, which enables highly chemoselective synthesis of unsymmetrical N‐acylureas from two different amides, as well as the production of unsymmetrical ...
Xue‐Qing Mou, Xiao Zha, Yu‐Rui Jian, Shao‐Xing Zhong, Xin‐Yu Fu, Sheng‐Yang Xu, Wei Xiang, Bao‐Dong Cui, Yun Zhang, Yong‐Zheng Chen   +9 more
wiley   +1 more source

Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

Results in Chemistry
In this work, fluorine substituent effect on the optical and spectroscopic properties of borazanaphthalene was investigated at M062X/6-311G(d,p) level of theory.
Maryam Hajipour, Reza Ghiasi, Sahar Baniyaghoob   +2 more
doaj   +1 more source

Substituent effects on imidazole derivatives

, 2018
Üç bölümden oluşan bu tez 1,3-disübstitüye imidazolyum bromürlerin (1-5) sentezi ve katalitik özellikleriyle ilgilidir. Birinci bölüm imidazollere ait temel bilgiler, önemi ve kullanımları hakkında kısa bir derlemedir. İkinci bölümde deneysel veriler ayrıntılı bir biçimde açıklanmıştır. Üçüncü bölüm 1,3-disübstitüye imidazolyum tuzlarının sentezi, yapı
openaire   +2 more sources

Substituent Effects in Acetylated Phenyl Azopyrazole Photoswitches

Beilstein Journal of Organic Chemistry
Phenyl azopyrazole photoswitches proved to be valuable structural motifs for various applications ranging from materials science to medicine. Despite their potential, their structural diversity is still limited and a larger pool of substitution patterns remains to be systematically investigated.
Radek Tovtik, Dennis Marzin, Pia Weigel, Stefano Crespi, Nadja A Simeth   +4 more
openaire   +6 more sources

Toward Fast‐Charging Polymer‐Electrolyte Based All‐Solid‐State Li–S Batteries: Insights into Limiting Factors and Perspectives

Advanced Science, EarlyView.
The schematic illustrates the important design strategies for polymer solid electrolyte‐based all‐solid‐state lithium‐sulfur batteries (ASSLSBs), including improved ionic conductivity, reduced polysulfide shuttling, stabilized electrode‐electrolyte interfaces, and lithium dendrite mitigation for developing high power and fast charging ASSLSBs ...
S. Jayasubramaniyan, Mingxu Li, Hyeok‐jin Kwon, Sang Yong Nam, Younki Lee, Hyun Woo Kim   +5 more
wiley   +1 more source

Electrostatic Potential Complementarity for Thickness‐Tolerant Cathode Interlayers in High‐Efficiency Organic and Tandem Solar Cells

Advanced Science, EarlyView.
Two model molecules — trimesic acid (TMA) and phloroglucinol (PG) — with opposite central electrostatic potential (ESP) distributions are employed to elucidate how molecular electrostatic interactions regulate the cathode interlayer (CIL) PDINN. Electrostatic potential complementarity is revealed as the intrinsic origin of thickness sensitivity in CILs,
Xiaoman Ding, Dana Mukasheva, Jiaxu Che, Guangye Zhang, Xiuze Hei, Haoran Lin, Jie Lv, Patrick Fong, Zhiwei Ren, Annie Ng, Mingjian Yuan, Hongyu Zhang, Gang Li, Hanlin Hu   +13 more
wiley   +1 more source