Results 231 to 240 of about 638,897 (327)

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +1 more source

Estimation of Free Radical Polymerization Rate Coefficients Using Computational Chemistry

, 2006
Siziwe Bebe, Xinrui Yu, Robin A. Hutchinson, Linda J. Broadbelt   +3 more
openalex   +2 more sources

Which Chromium–Sulfur Compounds Exist as 2D Material?

Advanced Functional Materials, EarlyView.
2D chromium sulfides synthesized using molecular beam epitaxy on graphene. Structural characterization reveals two novel 2D materials, Cr2S3‐2D, which lacks a direct bulk counterpart, and Cr223S${\rm Cr}_{2\frac{2}{3}}{\rm S}$4‐2D, a minimum thickness version of Cr5S6. However, attempts to synthesize CrS2 are unsuccessful. Both new 2D phases are stable
Affan Safeer, Mahdi Ghorbani‐Asl, Wouter Jolie, Arkady V. Krasheninnikov, Thomas Michely, Jeison Fischer   +5 more
wiley   +1 more source

Most-Accessed Articles from a High-impact Leader in Computational and Physical Chemistry [PDF]

, 2008

openalex   +1 more source

From Low Symmetry to High Dissymmetry: Chiral Plasmonic Films of Binary and Nanobipyramid Assemblies

Advanced Functional Materials, EarlyView.
This work develops highly dissymmetric chiral plasmonic thin films by helically assembling gold nano bipyramids within a liquid‐crystal template. Engineering of the chiroptical response is achieved by varying particle size and geometry, as well as preparing binary assemblies.
Martyna Wasiluk, Claire Goldmann, Maciej Bagiński, Mateusz Pawlak, PawełW. Majewski, Julia Abramowicz, Piotr Roszkowski, Lukas Rebholz, Carsten Rockstuhl, Cyrille Hamon, Wiktor Lewandowski   +10 more
wiley   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source

Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods. [PDF]

Molecules
Crișan G, Stan Ș, Chiș V.
europepmc   +1 more source

MiMiC: Multiscale Modeling in Computational Chemistry. [PDF]

Front Mol Biosci, 2020
Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U.   +6 more
europepmc   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Computational and experimental exploration of the gas-phase chemistry of alkyloxalate ions ROCOCOO− (R=H, CH3, C2H5, i-C3H7, and t-C4H9)

, 2007
Héloı̈se Soldi-Lose, Detlef Schröder, Helmut Schwarz   +2 more
openalex   +2 more sources