Results 91 to 100 of about 117,370 (260)

Theory of Intermolecular Interaction

Bulletin of the Chemical Society of Japan, 2002
Abstract The method of orbital interaction describing the intermolecular interaction is reformulated in terms of Green’s function. The eigen-values and eigen-vectors for individual molecules obtained by block diagonalization of the original Hamiltonian, are sufficient to predict the next step of the reaction.
openaire   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

Mechanism of Carrier Formation in P3HT-C₆₀-PCBM Solar Cells

Nanomaterials
Solar cells convert light energy directly into electricity using semiconductor materials. The ternary system, composed of poly(3-hexylthiophene) (P3HT), fullerene (C60), and phenyl-C61-butyric-acid-methyl-ester (PCBM), expressed as P3HT-C60-PCBM, is one ...
Hiroto Tachikawa, Hiroshi Kawabata, Shigeaki Abe, Ikuya Watanabe   +3 more
doaj   +1 more source

High Charge Carrier Mobility in Non‐Conjugated 3D Covalent Organic Frameworks

Advanced Materials, EarlyView.
A non‐conjugated 3D COF constructed via boronate ester linkages from tetraphenylene and pyrene‐based monomers is reported, which exhibits a high charge carrier mobility of 14 ± 1 cm2 V−1 s−1. ABSTRACT π‐Conjugation, π–π stacking, and long‐range order play a central role in determining charge transport efficiency in organic materials.
Joaquín Almarza, Karol Strutyński, Shuai Fu, Yifan Chen, Natalia M. Padial, Isabel del Barrio Gómez, Carlos Martí‐Gastaldo, Andrei N. Khlobystov, Mischa Bonn, Hai I. Wang, Manuel Melle‐Franco, Aurelio Mateo‐Alonso   +11 more
wiley   +1 more source

QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin. [PDF]

Comput Biol Chem, 2023
Liu Y, Sulaiman HF, Johnson BR, Ma R, Gao Y, Fernando H, Amarasekara A, Ashley-Oyewole A, Fan H, Ingram HN, Briggs JM.   +10 more
europepmc   +1 more source

Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency

Advanced Materials, EarlyView.
This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source

Manipulating the Chiral Self‐Assembly of Achiral Porphyrin Molecules with Carbon Nanotubes as Templates

Advanced Materials Interfaces
The chiral self‐assembly of achiral molecules has sparked significant interest because of its capacity to transcend the intrinsic properties of achiral monomers while eliciting emergent chiral characteristics and applications.
Xiaojun Wei, Xin Luo, Futian Wang, Junxiong Huang, Feibing Xiong, Weiya Zhou, Huaping Liu   +6 more
doaj   +1 more source

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C). [PDF]

Heliyon, 2023
R S, Mahalakshmi S, Kumaran S, Kadaikunnan S, Abbas G, Muthu S.   +5 more
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source