Calibration and applications of the ΔMP2 method for calculating core electron binding energies
文献情報
Jocelyne Shim, Mariusz Klobukowski, Maria Barysz, Jerzy Leszczynski
We calibrated a method for the evaluation of core electron binding energies, based on the energy differences between the cation and neutral molecule evaluated at the level of Møller–Plesset perturbation theory. The central feature of the method is the use of a mixed basis set: a large all-electron basis set is used for the atom whose core electron is removed, while the model core potential basis set is employed for all remaining atoms. Calibration was carried out for 55 molecules and 114 binding energies of 1s core electrons for the atoms C, N, O, and F. The average absolute deviation for all the core electron binding energies is 0.163 eV. The method was applied to the calculation of the core electron binding energies of five nucleic acid bases (uracil, adenine, cytosine, guanine, and thymine) and several of their low-energy tautomers.
関連文献
Interfacial catalysis in and initial reaction mechanism of Al2O3 films fabricated by atomic layer deposition using non-hydrolytic sol–gel chemistry
Lina Xu, Yanqiang Cao, Aidong Li
DOI: 10.1039/C6CP05842F
On the wavelength dependence of UV induced thymine photolesions: a synchrotron radiation circular dichroism study
Nykola C. Jones, Steen Brøndsted Nielsen, Søren Vrønning Hoffmann
DOI: 10.1039/C6CP05980E
Defect chemistry and relaxation processes: effect of an amphoteric substituent in lead-free BCZT ceramics
Indrani Coondoo, Neeraj Panwar, Reddithota Vidyasagar
DOI: 10.1039/C6CP06244J
Control of morphology and defect density in zinc oxide for improved dye-sensitized solar cells
Seul Ah Kim, Muhammad Awais Abbas, Lanlee Lee, Byungwuk Kang, Hahkjoon Kim
DOI: 10.1039/C6CP04204J
Interplay between surface and surface resonance states on height selective stability of fcc Dy(111) film at nanoscale
Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Kai-Ming Ho, Patricia A. Thiel, Michael C. Tringides
DOI: 10.1039/C6CP05639C
A theoretical study of the atmospherically important radical–radical reaction BrO + HO2; the product channel O2(a1Δg) + HOBr is formed with the highest rate
Ronald Chow, Daniel K. W. Mok, John M. Dyke
DOI: 10.1039/C6CP05877A
Kinetic and thermodynamic determinants of trace metal partitioning at biointerphases: the role of intracellular speciation dynamics
DOI: 10.1039/C6CP05717A
Defect enabled formation of multilayered funnel from isolated graphene nanoring
Lijie Zhong, Shuqiong Xu, Hongjin Fu, Zhaoxin Lu, Danhui Zhang
DOI: 10.1039/C6CP06739E
Should “anion–π interactions” be called “anion–σ interactions”? A revision of the origin of some hole-bonds and their nomenclature
DOI: 10.1039/C6CP06416G
Experimental, theoretical and computational investigation of the inelastic neutron scattering spectrum of a homonuclear diatomic molecule in a nearly spherical trap: H2@C60
Salvatore Mamone, Mónica Jiménez-Ruiz, Mark R. Johnson, Stéphane Rols, Anthony J. Horsewill
DOI: 10.1039/C6CP06059E
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.










![9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/153/153815-60-2-a67d.webp)
![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)

![2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure 2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure](https://static.chemtradehub.com/structs/115/1158749-79-1-81ee.webp)
