Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems

Ni, Zhigang; Li, Wei; Li, Shuhua

doi:10.1002/jcc.25730

Cited by 32 publications

(78 citation statements)

References 85 publications

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“…In the conformation p R‐(or p S‐) WP5 ⊃ l ‐Phe‐OEt (Figure 2 a), the benzene ring in the α‐side chain was stretched outside the cavity of WP5 . p S‐ WP5 ⊃ l ‐Phe‐OEt conformation was energetically preferred over the p R‐ WP5 ⊃ l ‐Phe‐OEt by 17.1 (24.5) kcal mol −1 at B3LYP‐D3 [29–32] /def2‐TZVP [33, 34] (CIM‐RI‐MP2 [35, 36] /def2‐TZVPD) level. Thus, CD signal with negative Cotton effect was observed, assigned to the excess conformation p S‐ WP5 .…”

Section: Methodsmentioning

confidence: 99%

Selection of Planar Chiral Conformations between Pillar[5,6]arenes Induced by Amino Acid Derivatives in Aqueous Media

Chen

Sun

et al. 2021

Chemistry A European J

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Chiral α‐amino acids play critical roles in the metabolic process in nearly all life forms. So far, chiral recognition of α‐amino acids has mainly focused on the determination of l/d enantiomers. Herein, selection of planar chiral conformations between water‐soluble pillar[5]arene WP5 and pillar[6]arene WP6 was observed due to α‐side chain or ethyl ester moieties of l‐α‐amino acid ethyl ester hydrochlorides binding with WP5 and WP6, respectively. Therefore, α‐side chain and ethyl ester moieties of l‐α‐amino acid ethyl ester hydrochlorides were recognized by observing the induced CD signal and its inversion. This is a rare example of being able to detect the chiral region around α‐carbon of a chiral α‐amino acid molecule.

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Section: Methodsmentioning

confidence: 99%

Selection of Planar Chiral Conformations between Pillar[5,6]arenes Induced by Amino Acid Derivatives in Aqueous Media

Chen

Sun

et al. 2021

Chemistry A European J

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“…It is well recognized that the binding energies were somewhat underestimated by the DFT, even with the dispersion correction. Here, CIM‐RI‐MP2 method [ 49,50 ] is then applied to give more accurate results using the cluster model, with the calculated binding energies listed in Table S3 (Supporting Information). Various possible configurations of DTT 2 (H + ) 4 (Zn 2+ ), in which one Zn 2+ connecting with two adjacent DTT molecules, were predicted to be energetically favorable with the binding energies per DTT of −212.84 and −249.04 kcal mol −1 at the DFT and MP2 levels, respectively.…”

Section: Figurementioning

confidence: 99%

Binding Zinc Ions by Carboxyl Groups from Adjacent Molecules toward Long‐Life Aqueous Zinc–Organic Batteries

et al. 2020

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storage. [2][3][4][5][6][7] Among them, aqueous zinc batteries have aroused extensive interest and attention, which benefits from many advantages of zinc anode, including high theoretical capacity (820 mAh g −1 ), appropriate redox potential (−0.762 V vs the standard hydrogen electrode (SHE)), and intrinsic safety in aqueous system. [8][9][10][11][12][13][14][15][16][17][18][19][20] Inspired by conventional Li + storage reaction, intercalation reaction of transition metal oxides are employed to storage Zn 2+ in the mild aqueous solution. For example, Zn 0.25 V 2 O 5 ·nH 2 O, [9] Prussian blue analogue, [15] VO 2 , [17] MnO 2 , [18] Zn 3 V 2 O 7 (OH) 2 ·2H 2 O, [19] CuV 2 O 6 [20] have been used as cathodes for zinc batteries. However, the hydrated Zn 2+ and H + usually result in large volumetric change and serious structural collapse of these inorganic compounds with the insertion of a large amount of hydrated Zn 2+ , [21][22][23][24][25] showing significant capacity fading and limited cycle life. In recent years, the organic compounds containing carbonyl groups have been employed to store Li + and Na + through reversible coordination reaction (i.e., the CO/C-O-Li + /Na + conversion), and thus many batteries based on organic electrodes were proposed by using monovalent ion (Li + /Na + ) as charge carrier. [26][27][28][29][30][31] Then, it was demonstrated that such coordination reaction can also be used to store divalent ions (e.g., Mg 2+ and Zn 2+ ), which evoked the enthusiasm for developing divalent ion batteries using organic electrode. [32][33][34][35][36][37] Very recently, Chen's group reported the first Zn-organic (C 4 Q//Zn) battery with high energy and long life. [38] Chen and co-workers work indicates that it should be a good choice for building zinc batteries to use organics as the alternative to inorganic host materials to store Zn 2+ . However, many organics with carbonyl groups (CO) and/or their reduced products (C-O-) suffer from the inherent instability and solubility in electrolyte. [39][40][41][42][43] It is well known that the solubility can lead to the crossover of electrode active materials between cathode and anode. As a result, expensive ion exchange membranes generally are required to prevent the crossover. [38] Furthermore, owing to the inevitable presence of H + in mild aqueous electrolyte (e.g., aqueous ZnSO 4 electrolyte generally shows a pH value of 4-5), H + can also react with carbonyl groups of organic compounds before or in parallel with the storage of Zn 2+ , which might aggravate the poor cycle life arising from the inherent The newly emerged aqueous Zn-organic batteries are attracting extensive attention as a promising candidate for energy storage. However, most of them suffer from the unstable and/or soluble nature of organic molecules, showing limited cycle life (≤3000 cycles) that is far away from the requirement (10 000 cycles) for grid-scale energy storage. Here, a new aqueous zinc battery is proposed by using sulfur heterocyclic quinone dibenzo[b,i]thianthrene-5,7,12,1...

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“…A likely source of the uncertainties is the inaccuracy of the DFT functional, which might be responsible for the noticeable structure differences in Table 2. More accurate electronic structure methods, such as those based on correlated wave functions, 42,43 are need to provide a quantitative comparison for this floppy system. Another promising approach is to express the interactions in a pairwise form in which the interactions are obtained with a high-level ab initio method.…”

Section: Iiia Adsorption Configurations and Energiesmentioning

confidence: 99%

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

Hariharan¹,

Meyer²,

Guo³

2020

Preprint

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Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

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Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems

Cited by 32 publications

References 85 publications

Selection of Planar Chiral Conformations between Pillar[5,6]arenes Induced by Amino Acid Derivatives in Aqueous Media

Selection of Planar Chiral Conformations between Pillar[5,6]arenes Induced by Amino Acid Derivatives in Aqueous Media

Binding Zinc Ions by Carboxyl Groups from Adjacent Molecules toward Long‐Life Aqueous Zinc–Organic Batteries

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

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