Molecular dynamics of NH3 induced by core-electron excitation
文献情報
Noelle Walsh, Anna Sankari, Joakim Laksman, Tomas Andersson, Shabnam Oghbaie, Feras Afaneh, Erik P. Månsson, Mathieu Gisselbrecht, Stacey L. Sorensen
Nuclear motion in the N1s−14a11 core-excited state of ammonia is investigated by studying the angular anisotropy of fragments produced in the decay of the highly excited molecule and compared with predictions from ab initio calculations. Two different fragmentation channels (H+/NH2+ and H+/NH+/H) reveal complex nuclear dynamics as the excitation photon energy is tuned through the 4a1 resonance. The well-defined angular anisotropy of the fragments produced in the dissociation of the molecular dication species suggests a very rapid nuclear motion and the time scale of the nuclear dynamics is limited to the low fs timescale.
関連文献
Functionalization of nanostructured cerium oxide films with histidine
Nataliya Tsud, Sofiia Bercha, Robert G. Acres, Mykhailo Vorokhta, Ivan Khalakhan, Vladimír Matolín
DOI: 10.1039/C4CP03780D
Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: insights from atomistic simulations
M. Casalegno, G. Raos, G. Sello
DOI: 10.1039/C4CP05466K
A new scoring function for protein–protein docking that identifies native structures with unprecedented accuracy
Irina S. Moreira, João M. Martins, João T. S. Coimbra, Maria J. Ramos, Pedro A. Fernandes
DOI: 10.1039/C4CP04688A
The effect of an elastic functional group in a rigid binder framework of silicon–graphite composites on their electrochemical performance
Taeeun Yim, Soo Jung Choi, Jeong-Han Park, Woosuk Cho, Yong Nam Jo, Tae-Hyun Kim, Young-Jun Kim
DOI: 10.1039/C4CP04723K
Hole-transport materials with greatly-differing redox potentials give efficient TiO2–[CH3NH3][PbX3] perovskite solar cells
Antonio Abate, Miquel Planells, Derek J. Hollman, Vishal Barthi, Suresh Chand, Henry J. Snaith, Neil Robertson
DOI: 10.1039/C4CP04685D
Reaction sampling and reactivity prediction using the stochastic surface walking method
Xiao-Jie Zhang, Zhi-Pan Liu
DOI: 10.1039/C4CP04456H
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF
Alireza Ostadhossein, Ekin D. Cubuk, Georgios A. Tritsaris, Efthimios Kaxiras, Sulin Zhang, Adri C. T. van Duin
DOI: 10.1039/C4CP05198J
Estimating the binding ability of onium ions with CO2 and π systems: a computational investigation
M. Althaf Hussain, A. Subha Mahadevi, G. Narahari Sastry
DOI: 10.1039/C4CP03434A
Morphological and structural evolution of WS2 nanosheets irradiated with an electron beam
Yuqing Wang, Yi Feng, Yangming Chen, Fei Mo, Gang Qian, Dongbo Yu, Yang Wang, Xuebin Zhang
DOI: 10.1039/C4CP04251D
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.













![2-(5-Bromo-1H-pyrrolo[2,3-B]pyridin-3-YL)acetic acid structure 2-(5-Bromo-1H-pyrrolo[2,3-B]pyridin-3-YL)acetic acid structure](https://static.chemtradehub.com/structs/106/1060795-03-0-0589.webp)
![[3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure [3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/874/874289-09-5-e3d4.webp)