Results 281 to 290 of about 655,640 (396)

Universal Framework for Multiconfigurational DFT. [PDF]

J Chem Theory Comput
Delcey MG.
europepmc   +1 more source

Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles [PDF]

, 2003
Shenghua Li, Yang He, Yuansheng Jin
openalex   +1 more source

Vanadium Doped Magnetic MoS2 Monolayers of Improved Electrical Conductivity as Spin‐Orbit Torque Layer

Advanced Functional Materials, EarlyView.
Electrically conductive and room temperature magnetic atomically thin (≈0.8 nm) vanadium doped MoS2 (V‐MoS2) is demonstrated for its spintronic applications. Here, the spin transport at the interface of permalloy (Py) and high spin‐orbit coupling V‐MoS2 magnetic monolayers is shown.
Krishna Rani Sahoo, Manoj Talluri, Dipak Maity, Suman Mundlia, Ashique Lal, M. S. Devapriya, Arabinda Haldar, Chandrasekhar Murapaka, Tharangattu N. Narayanan   +8 more
wiley   +1 more source

Symmetry Breaking around Aqueous Ammonia Revealed in Nitrogen K-edge X-ray Absorption. [PDF]

J Phys Chem Lett
Odelius M, Folkestad SD, Saisopa T, Rattanachai Y, Sailuam W, Yuzawa H, Kosugi N, Paul AC, Koch H, Céolin D.   +9 more
europepmc   +1 more source

DFT Calculations of Photoabsorption Spectra in the VUV Region for Design of Photoresist Materials for 157 nm Lithography.

, 2002
Shinji Ando, Tsuyohiko Fujigaya, Mitsuru Ueda   +2 more
openalex   +2 more sources

Proton abstraction ability of MgO: a DFT cluster model study of the role of surface geometry [PDF]

, 2003
María M. Branda, Patricia G. Belelli, Ricardo M. Ferullo, Norberto J. Castellani   +3 more
openalex   +1 more source

Ultrafast Energy Transfer Induced Lasing From a Coplanar Donor‐Acceptor‐Donor Molecule in a Microspherical Cavity

Advanced Functional Materials, EarlyView.
This study presents a novel donor‐bridge‐acceptor‐bridge‐donor (D‐B‐A‐B‐D) molecular system, which shows near‐unity intramolecular excitation energy transfer (IET) from two identical energy donors to a coplanar acceptor. It enables a four‐level energy system for efficient lasing at the acceptor emission band in a microspherical cavity with a low lasing
Vishal Kumar, Soh Kushida, Takeru Inoue, Keisuke Iwata, Hiroshi Yamagishi, Hayato Tsuji, Yohei Yamamoto   +6 more
wiley   +1 more source

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities. [PDF]

J Comput Chem
Khan RU, Tonner-Zech R.
europepmc   +1 more source

DFT Studies of CO Adsorption and Activation on Some Transition Metal Surfaces [PDF]

, 2003
Ling Jiang, Gui‐Chang Wang, Naijia Guan, Yang Wu, Cai Zun-Sheng, Yinming Pan, Xuezhuang Zhao, Huang Wei, Yongwang Li, Yuhan Sun, Zhong Bing   +10 more
openalex   +1 more source

Dual Side Chain Functionalization of Small Molecule Acceptors Affords High‐Performance Organic Solar Cells With Refined Blend Morphology

Advanced Functional Materials, EarlyView.
A new small‐molecule acceptor (SMA‐Ph‐CF3) is developed using a dual side chain functionalization strategy that incorporates trifluoromethyl and phenyl groups. This approach enables precise tuning of blend morphology, leading to the fabrication of high‐performance organic solar cells with a power conversion efficiency of 18.5%.
Shinbee Oh, Kihyun Bae, Dahyun Jeong, Tan Ngoc‐Lan Phan, Jin‐Woo Lee, Bumjoon J. Kim   +5 more
wiley   +1 more source