Results 221 to 230 of about 3,429,176 (324)

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

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

, 2008

openalex   +1 more source

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

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

Discovery of new tetrazines for bioorthogonal reactions with strained alkenes via computational chemistry. [PDF]

RSC Adv
Májek M, Trtúšek M.
europepmc   +1 more source

Integration of Perovskite/Low‐Dimensional Material Heterostructures for Optoelectronics and Artificial Visual Systems

Advanced Functional Materials, EarlyView.
Heterojunctions combining halide perovskites with low‐dimensional materials enhance optoelectronic devices by enabling precise charge control and improving efficiency, stability, and speed. These synergies advance flexible electronics, wearable sensors, and neuromorphic computing, mimicking biological vision for real‐time image analysis and intelligent
Yu‐Jin Du, Junjie Yang, Ziyu Lv, Yongbiao Zhai, Zezhuang Yi, Yuhui Xie, Ming‐Lin Zheng, Xiangyu Ma, Guodong Gong, Yan Wang, Ye Zhou, Su‐Ting Han   +11 more
wiley   +1 more source

The C++ programming language in cheminformatics and computational chemistry. [PDF]

J Cheminform, 2020
Rassokhin D.
europepmc   +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

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

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry. [PDF]

Heliyon
Rudresh BB, Tater AK, Barot V, Patel N, Desai A, Mitra S, Deshpande A.   +6 more
europepmc   +1 more source