Ionization energies in solution with the QM:QM approach
Literature Information
Zsuzsanna Tóth, Jakub Kubečka, Eva Muchová, Petr Slavíček
We discuss a fragment-based QM:QM scheme as a practical way to access the energetics of vertical electronic processes in the condensed phase. In the QM:QM scheme, we decompose the large molecular system into small fragments, which interact solely electrostatically. The energies of the fragments are calculated in a self-consistent field generated by the other fragments and the total energy of the system is calculated as a sum of the fragment energies. We show on two test cases (cytosine and a sodium cation) that the method allows one to accurately simulate the shift of vertical ionization energies (VIE) while going from the gas phase to the bulk. For both examples, the predicted solvent shifts and peak widths estimated at the DFT level agree well with the experimental observations. We argue that the QM:QM approach is more suitable than either an electrostatic embedding based QM/MM approach, a full quantum description at the DFT level with a generally used functional or a combination of both. We also discuss the potential scope of the applicability for other electronic processes such as Auger decay.
Related Literature
Highly thermal conductive resins formed from wide-temperature-range eutectic mixtures of liquid crystalline epoxies bearing diglycidyl moieties at the side positions
Hyeonuk Yeo, Nam-Ho You, Se Gyu Jang, Seokhoon Ahn, Kwang-Un Jeong, Seung Hee Lee, Munju Goh
DOI: 10.1039/C7PY00243B
Facile one-pot access to π-conjugated polymers via sequential bromination/direct arylation polycondensation
Hitoshi Saito, Jieran Chen, Junpei Kuwabara, Takeshi Yasuda, Takaki Kanbara
DOI: 10.1039/C7PY00332C
Fibril-shaped aggregates of doxorubicin with poly-l-lysine and its derivative
Feiyan Zhu, Yongri Liang, Fuxin Liang, Qian Wang, Jiaoli Li, Zhibo Li, Zhenzhong Yang
DOI: 10.1039/C4PY00686K
Dual-stimuli responsive liposomes using pH- and temperature-sensitive polymers for controlled transdermal delivery
Takumi Sugimoto, Mitsuhiro Fukushima, Ryoma Teranishi, Aki Kotaka, Chiharu Shinde, Takayuki Kumei, Yasushi Sumida, Yuki Munekata, Kei-ichi Maruyama, Eiji Yuba, Atsushi Harada, Kenji Kono
DOI: 10.1039/C6PY01754A
A tumor-targeting dextran–apoprotein conjugate integrated with enediyne chromophore shows highly potent antitumor efficacy
Bin Li, Xiu-jun Liu, Liang Li, Sheng-hua Zhang, Yi Li, Dian-dong Li, Yong-su Zhen
DOI: 10.1039/C4PY00532E
Palladium nanoparticles supported on a carbazole functionalized mesoporous organic polymer: synthesis and their application as efficient catalysts for the Suzuki–Miyaura cross coupling reaction
Hui Zhou, Chuanguang Wu, Qiaolin Wu, Bixuan Guo, Wanting Liu, Guanghua Li, Ying Mu
DOI: 10.1039/C6PY01784C
New violet to yellow light sensitive diketo pyrrolo–pyrrole photoinitiators: high performance systems with unusual bleaching properties and solubility in water
Mariem Bouzrati-Zerelli, Nicolas Zivic, Frédéric Dumur, Didier Gigmes, Bernadette Graff, Jean Pierre Fouassier, Jacques Lalevée
DOI: 10.1039/C7PY00202E
Factors affecting bottlebrush polymer synthesis by the transfer-to method using reversible addition–fragmentation chain transfer (RAFT) polymerization
Scott C. Radzinski, Jeffrey C. Foster, Sally E. Lewis, Eric V. French, John B. Matson
DOI: 10.1039/C6PY01982J
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
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.










![S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure](https://static.chemtradehub.com/structs/210/210532-98-2-f6a7.webp)



![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://static.chemtradehub.com/structs/109/109032-22-6-7c88.webp)