Validity of time-dependent trial states for the Holstein polaron
文献情報
Bin Luo, Jun Ye, Chengbo Guan, Yang Zhao
Validity of three time-dependent trial states of the Holstein Hamiltonian, namely the D2, Merrifield and Ansätze has been examined in detail with regards to their deviations from the exact solution to the time-dependent Schrödinger equation. Linear absorption spectra are also calculated as an additional indicator of the Ansatz validity. It is found that the Ansatz is the most accurate trial state of the three, and all Ansätze fail to provide an adequate description of system dynamics in the weak-coupling regime.
関連文献
A water solvent-assisted condensation polymerization strategy of superhydrophobic lignocellulosic fibers for efficient oil/water separation
Lei Kang, Jinpeng Li, Jinsong Zeng, Wenhua Gao, Jun Xu, Zheng Cheng, Kefu Chen, Bin Wang
DOI: 10.1039/C9TA04815D
Catalytic conversion of furanic compounds over Ga-modified ZSM-5 zeolites as a route to biomass-derived aromatics
Evgeny A. Uslamin, Nikolay A. Kosinov, Evgeny A. Pidko, Emiel J. M. Hensen
DOI: 10.1039/C8GC01528G
A Cu2B2 monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol
Jingjing Jia, Haijun Zhang, Zhongxu Wang, Jingxiang Zhao, Zhen Zhou
DOI: 10.1039/D0TA02471F
Correction: Large-scale electricity storage utilizing reversible solid oxide cells combined with underground storage of CO2 and CH4
S. H. Jensen, C. Graves, M. Mogensen, C. Wendel, R. Braun, G. Hughes, Z. Gao, S. A. Barnett
DOI: 10.1039/C6EE90064J
Fluorine-free ionic liquid electrolytes for sustainable neodymium recovery using an electrochemical approach
Kalani Periyapperuma, Jennifer M. Pringle, Laura Sanchez-Cupido, Maria Forsyth, Cristina Pozo-Gonzalo
DOI: 10.1039/D1GC00361E
Boosting supercapacitor and capacitive deionization performance of hierarchically porous carbon by polar surface and structural engineering
DOI: 10.1039/C9TA12170F
Transition-metal-free C–C bond forming reactions of aryl, alkenyl and alkynylboronic acids and their derivatives
S. Roscales, A. G. Csákÿ
DOI: 10.1039/C4CS00195H
こちらもおすすめ
オステニ二甲磺酸塩に適用される法規ガイドラインは何ですか?
オステニ二甲磺酸塩は、GHS分類に基づき corrosive 物質として分類されます。REACH規則では、該当物質の登録が要求される可能性があります。また、FD...
環丁基肼盐酸盐は安全ですか?
環丁基肼盐酸盐は毒性があり、吸入や皮膚接触は有害です。使用時の安全対策として、密閉システムを使用し、適切な排気設備を備えた場所で作業することが推奨されます。
N-(4-パリドン基ソニルフェニル)硫代イソシアネートを取り扱う際の実験室安全事項は何ですか?
N-(4-パリドン基ソニルフェニル)硫代イソシアネートは高毒性で、皮膚や吸入による毒性があります。取り扱う際は防毒マスク、保護用手袋、保護眼鏡などのPPEを着用...
5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮の物理化学的性質は何ですか?
CAS番号3416-18-0の5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮は、結晶性の白色粉末です。分子量は228.25であり、 aqueous m...
O-苄基-D-丝氨醇はどのように合成されますか?
O-苄基-D-丝氨醇は、D-アミノ酸とベンゼン環の経由で合成されます。触媒としてジメチルアミノピリジンが使用され、選択性は高いです。一般的な収率は約90%です。
ナトリウム3-ヒドロキシbutano酸とは何ですか?
ナトリウム3-ヒドロキシbutano酸は、CAS番号13613-65-5で登録されている化合物です。この化合物は、(3R)-3-ヒドロキシbutano酸とナトリ...
1-(二苯甲基)-4-甲基ベンゼンの物理化学的性質は何ですか?
CAS番号603-37-2の1-(二苯甲基)-4-甲基ベンゼンは、結晶性の固体で、分子量は244.28であり、水中的には微溶です。この化合物は有機反応において中...
ネアミン塩酸塩の物理化学的性質は何ですか?
ネアミン塩酸塩の分子量は321.19であり、結晶性の白色粉末です。この化合物は水に溶けやすく、pHが低くなると不溶性になります。反応活性は高く、水溶液中の酸化還...
偶氮二甲酰二哌啶の主な用途は何ですか?
偶氮二甲酰二哌啶は、医薬品、染料、高 Então 剤、触媒、溶媒、量論試薬など、様々な分野で使用されています。特に、高 Enough 反応において、グリコール酸...
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.













![5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one structure 5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one structure](https://static.chemtradehub.com/structs/191/1914963-20-4-2b05.webp)
![4-[(4-Bromophenyl)sulfonyl]thiomorpholine structure 4-[(4-Bromophenyl)sulfonyl]thiomorpholine structure](https://static.chemtradehub.com/structs/223/223555-81-5-2d67.webp)