Partition of optical properties into orbital contributions
文献情報
Josep M. Luis
Nonlinear optical properties (NLOPs) play a major role in photonics, electro-optics and optoelectronics, and other fields of modern optics. The design of new NLO molecules and materials has benefited from the development of computational tools to analyze the relationship between the electronic structure of molecules and their optical response. In this paper, we present a new means to analyze the response property through the partition of NLOPs in terms of orbital contributions (PNOC). This tool can be used to obtain a real-space representation of the NLOPs, providing a powerful visualization aid to connect the magnitude of the optical property with some parts of the molecule. Unlike other methods to analyze NLOPs, the PNOC decomposes the optical property into orbitals of the unperturbed system, furnishing this method with the ability to assess the performance of single- and multi-determinant electronic structure methods. PNOC can be also used to design small basis sets for an accurate description of large systems, saving a substantial amount of computer time for the calculation of optical properties.
関連文献
π-Hydrogen bonding and aromaticity: a systematic interplay study
A-Reza Nekoei, Morteza Vatanparast
DOI: 10.1039/C8CP07003B
Effect of protein–protein interactions and solvent viscosity on the rotational diffusion of proteins in crowded environments
Grzegorz Nawrocki, Alp Karaboga
DOI: 10.1039/C8CP06142D
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler
DOI: 10.1039/C8CP04517H
Anomalous molecular infiltration in graphene laminates
Riccardo Checchetto, Paolo Bettotti, Gianfranco Carotenuto, Werner Egger, Christoph Hugenschmidt, Antonio Miotello
DOI: 10.1039/C8CP03879A
Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculations
B. Moses Abraham, B. Adivaiah
DOI: 10.1039/C8CP04827D
How the methyl group position influences the ultrafast deactivation in aromatic radicals
DOI: 10.1039/C8CP06087H
Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives
Ángel José Pérez-Jiménez, Juan-Carlos Sancho-García
DOI: 10.1039/C8CP06727A
Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts
Tao Sun, Yu-Sen Yang, Pan Yin, Min Pu, Hong Yan, Min Wei
DOI: 10.1039/C8CP06032K
Achieving a direct band gap and high power conversion efficiency in an SbI3/BiI3 type-II vdW heterostructure via interlayer compression and electric field application
Jiayu Dai
DOI: 10.1039/C8CP07298A
こちらもおすすめ
四氢-3-呋喃羧酰胺を含む廃棄物はどのように処理すべきですか?
四氢-3-呋喃羧酰胺を含む廃棄物の処理は、まず安全に収集し、化学的処理または専門廃棄処理を行うことが推奨されます。高温焼却は一般的な選択肢ですが、環境保護の観点...
DIMETHYL 3-AMINO-2,5-THIOPHENEDICARBOXYLATEについて「に適用される法規ガイドラインは何ですか」
DIMETHYL 3-AMINO-2,5-THIOPHENEDICARBOXYLATE(CAS番号: 785803-74-9)は、GHS( Globally H...
5-フェニル-2,2'-ビピリジンはどのように合成されますか?
5-フェニル-2,2'-ビピリジンは、ピリジン環とフェニル基を有する化合物から合成されます。一般的な合成方法は、4-ブロミノ苯と2,2'-ビピリジンの窒素上的ウ...
三溴甲基苯砜とは何ですか?
三溴甲基苯砜はCAS番号17025-47-7の化合物で、(Tribromomethyl)sulfonyl]benzeneと呼ばれています。この物質は、芳香族化合...
四氢吡喃-4,4-二甲酸二甲酯を含む廃棄物はどのように処理すべきですか?
四氢吡喃-4,4-二甲酸二甲酯の廃棄物は、専門の廃棄処理業者に委託して安全に処理することが推奨されます。具体的には、反応性の点から常温で保存し、容器は密閉状態で...
N-叔丁氧羰基-N-甲乙二胺はどのように合成されますか?
N-叔丁氧羰基-N-甲乙二胺は、N-叔丁氧羰基アミンとプロピニルアミンのジアミン反応により合成されます。反応は無機触媒なしで行え、選択性と収率は良好です。
1,2-プロパンジオール-D6はどのように合成されますか?
1,2-プロパンジオール-D6は、プロパン-1,2-ジオールをD6同位体と交換反応を行うことで合成されます。この反応は触媒を必要とし、選択性と収率が良好です。
4,4'-異プロピルジキレートとは何ですか?
4,4'-異プロピルジキレートは、CAS番号7418-16-8の化合物で、4,4'-(2,2-プロパネディイル)ジシクロヘキサンカーボン酸は、白色の粉末またはク...
2-メチル-2-プロパンチル (2S)-4-酸化-2-(1,3-チアゾリジン-3-イルカルベニル)-1-ピロリジンカルボキシレートの主な用途は何ですか?
この化合物は主に医薬品の開発に関与しており、特に抗炎症薬や神経保護剤の研究に利用されます。また、有機合成の中間体として工業製品の製造にも応用されることがあります...
ナトリウム5'-O-{ヘキシロキシ[(ヘキシロキシフォスフィニルオキシ)フィロホスフィル]アデノシン}を含む廃棄物はどのように処理すべきですか?
ナトリウム5'-O-{ヘキシロキシ[(ヘキシロキシフォスフィニルオキシ)フィロホスフィル]アデノシン}を含む廃棄物は、適切な化学廃棄処理施設に引き渡す必要があり...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














