Results 131 to 140 of about 12,411,912 (281)

Molecular insights into Herniarin: Structural, spectroscopic, electronic and thermodynamic characterization via Density Functional Theory

Himalayan Physics
In this study, Herniarin molecule were investigated using Density Functional Theory at the B3LYP/6-311++G(d,p) level. The optimized geometry exhibited energy of -16645.48 eV and a dipole moment of 6.57 Debye, indicating molecular polarity. The calculated bond lengths and angles showed good agreement with experimental data for coumarin analogs ...
Dipak Thapa, Krishna Bahadur Rai, Bishal Pandey, Madhav Prasad Ghimire   +3 more
openaire   +1 more source

E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction [PDF]

Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations.
Jacobson, Joseph, Mitnikov, Ilan
core   +1 more source

What is semiempirical molecular orbital theory approximating?

, 2019
We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods.
Margraf, J., Dral, P.
core   +1 more source

Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides

Science and Technology of Advanced Materials
Organic excess electron compounds with significant nonlinear optical (NLO) properties are widely employed in optoelectronic applications. Herein, single-alkali metals with diaza[2.2.2] cryptand (M@crypt,M=Li, Na, and K) are investigated for ...
Atazaz Ahsin, Aamna Qamar, Qing Lu, Wensheng Bian   +3 more
doaj   +1 more source

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source

Density-functional theory of nonequilibrium tunneling

, 2008
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling—phenomena that challenge consistent descriptions of the steady-state transport. The current affects the electron-density variation and
Hyldgaard, Per, Hyldgaard, Per,
core   +1 more source

Melanin's Role in Balancing Mechanical Strength and Reproductive Output in Environmentally Stressed Fungal Spores

Advanced Functional Materials, EarlyView.
Melanin content directly controls fungal spore mechanical properties, with pigmented spores achieving rupture forces two orders of magnitude higher than hyaline spores. Environmental stress drives this quantity‐quality tradeoff; stressed species invest energy in melanin‐reinforced, mechanically superior thick‐walled, super‐hydrophobic spores, while ...
Atul Agrawal, Steven E. Naleway
wiley   +1 more source

An Integrated Oxygen‐Supplying Device and Predictive Multiphysics Model for Extended Ambient Transport of Insulin‐Producing Cells

Advanced Functional Materials, EarlyView.
Cell therapies typically rely on cold‐chain logistics and cryopreservation, limiting access and compromising cell quality. Here, a dual‐chamber device separates an oxygen‐supplying chamber from a hyaluronic acid cargo chamber, sustaining oxygen delivery for over 70 h and enabling ambient‐temperature shipment.
Daniel A. Domingo‐Lopez, Ruth Tarpey, Benjamin Brennan, Bryan D. Boyle, Amir M. Alsharabasy, Abhik Mallick, Gabriella Bellavia, Abhay Pandit, Garry P. Duffy, Ruth E. Levey   +9 more
wiley   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Spatially Regulated Silicon Clusters in Trimodal Composite Anodes for High‐Energy Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A trimodal anode architecture spatially regulates silicon clusters within confined interstitial environments formed by graphite and contorted hexabenzocoronene. This confinement suppresses silicon aggregation and localized stress while enabling efficient Li‐ion transport, achieving high‐capacity, stable lithium‐ion batteries.
Jeongmi Joo, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Hyunji Cha, Jimin Han, Ji‐Su Lim, Dae Hyeon Kwon, Won‐Jin Kwak, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +11 more
wiley   +1 more source