Results 211 to 220 of about 515,767 (328)

Computational Investigation of a CO₂ Conversion Strategy via Diels-Alder Reaction in a Carbon Capture Solvent. [PDF]

ACS Omega
Zhang D, Manetsch MT, Allec SI, Kollias L, Rousseau R, Heldebrant DJ, Glezakou VA.   +6 more
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

Supercompliant Lattice Boosts n‐type AgSbTe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
The supercompliant lattice design enables the first realization of n‐type electrical transport in AgSbTe2 by overcoming intrinsic electron‐killer defects and exceeding the doping limits imposed by the conventional Hume–Rothery rule. Accordingly, the best performance n‐type Ag0.8Na0.3Sb0.6Bi0.4Te2 sample achieves a low κ of 0.27 W·m−1·K−1 that ...
Ruoyan Li, Shuai Han, Chunyu Zhang, Suyao Liu, Wen Yin, Yuanguang Xia, Pengfei Liu, Zhen‐Hua Ge, Dongyao Zhao, Bingchao Yang, Lulu Huang, Zhi Zhang, Yongsheng Zhang, Yuan Yu, Bangzhi Ge, Chongjian Zhou   +15 more
wiley   +1 more source

Stable DFT codes and frames [PDF]

, 2003
Paulo J. S. G. Ferreira, José Vieira
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

Structure and DFT Calculation of fac-Tris(3-methyl-2-phenylpyridine)Ir(III) Complex [PDF]

, 2003
Sung Ouk Jung, Youngjin Kang, Hyung Sun Kim, Yun‐Hi Kim, Kiyull Yang, Soon‐Ki Kwon   +5 more
openalex   +1 more source

DFT Elucidation of Materials Properties [PDF]

Accounts of Chemical Research, 2014
Bredas, Jean-Luc, Houk, Kendall N.
openaire   +4 more sources

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

Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT. [PDF]

Chem Sci
Gimferrer M, Hasecke L, Bödecker M, Mata RA.   +3 more
europepmc   +1 more source

Neutral and Cationic [Bis(η¹‐amidosilyl)‐η⁵‐cyclopentadienyl]titanium and ‐zirconium Complexes: Synthesis, X‐ray Molecular Structures and DFT Calculations [PDF]

, 2003
Jesús Cano, Pascual Royo, Heiko Jacobsen, Olivier Blacque, Heinz Berke, Eberhardt Herdtweck   +5 more
openalex   +1 more source