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Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00423J, PaperFrederik Bader, David Lauvergnat, Ove Christiansen We find kinetic energy operator (KEO) models based onn-mode expansions to be flexible, systematically improvable and accurate KEO representations in vibrationally correlated calculations in curvilinear coordinate systems. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 29, 2024 Category: Chemistry Authors: Frederik Bader Source Type: research

Theory of Rayleigh –Brillouin optical activity light scattering applicable to chiral liquids
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Robert P. Cameron, Emmanouil I. Alexakis, Aidan S. Arnold, Duncan McArthur We present a general theory of Rayleigh –Brillouin optical activity applicable to dense chiral samples such as neat liquids. Our theory extends the existing theory of Rayleigh optical activity by accounting for molecular dynamics and correlations. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 29, 2024 Category: Chemistry Authors: Robert P. Cameron Source Type: research

Beryllium Carbonyl Be(CO)n (n = 1-4) Complex: A p-Orbital Analogy of Dewar-Chatt-Duncanson Model
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00908H, PaperSiddhartha Kumar Purkayastha, Shahnaz Sultana Rohman, Pattiyil Parameswaran, Ankur Kanti Guha Transition Metal-carbonyl bonds are rationalized by M ← CO σ donation and M → CO π back donation where d orbital of transition metal is involved. This bonding model provided... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 29, 2024 Category: Chemistry Authors: Siddhartha Kumar Purkayastha Source Type: research

Strong mechanical anisotropy and an anisotropic Dirac state in 2D C5N3
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00608A, PaperRui Tan, Xueqing Chen, Liyufen Dai, Yulou Ouyang, Liemao Cao, Zhenkun Tang, Ming Ma, Xiao-Lin Wei, Gaokuo Zhong Two-dimensional (2D) carbon nitride materials have emerged as a versatile platform for the design of high-performance nanoelectronics, but strong anisotropy in 2D carbon nitrides has rarely been reported. In this... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 29, 2024 Category: Chemistry Authors: Rui Tan Source Type: research

Fano resonance in molecular junctions of spin crossover complexes
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06178G, PaperHua Hao, Honghao Li, Ting Jia, Yan-Hong Zhou, Xiaohong Zheng In this paper, we introduce a novel molecular switch paradigm that integrates spin crossover complexes with the Fano resonance effect. Specifically, by performing density-functional theory calculations, the feasibility of achieving... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - March 28, 2024 Category: Chemistry Authors: Hua Hao Source Type: research