Syntheses and Structures of Three Divalent Zn/Cd Metal–Organic Supramolecular Frameworks Constructed by 1, 2, 4-benzenetricarboxylate

Liu, X.; Dong, Hua; Hu, Dong‐Cheng; Shen, Hong; Zheng, Bin; Liu, Bo; Bi, Jianhong

doi:10.1080/15421406.2015.1017311

Cited by 1 publication

(2 citation statements)

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“…(occ) (7) where N ψ(occ) is the number of occupied MOs, kinetic energy effects are included by the presence of the full core Hamiltonian matrix h ij , and where the contravariant metric tensor σ ij is the inverse of the MO overlap matrix…”

Section: Theorymentioning

confidence: 99%

“…For example, the intermolecular forces that govern a hydrogen bond are of great interest to chemists due to the role they play in determining polymeric structures and macroscopic properties of structures. , The effect of σ holes as observed in a number of halogen-bonding complexes has implications for drug–host binding, and therefore, this interaction is of key pharmaceutical interest. Scientific fields that involve the study of systems containing large numbers of intermolecular interactions, such as the disciplines of biomolecular , and supramolecular chemistry , and condensed matter physics, , benefit from the insights gained from studies of intermolecular bonding.…”

Section: Introductionmentioning

confidence: 99%

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Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design

Phipps

Fox

Tautermann

et al. 2016

J. Chem. Theory Comput.

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We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localised molecular orbital EDA (Su, P. and Li, H., J. Chem. Phys., 2009, 131, 014102) and the absolutely localised molecular orbital EDA (Khaliullin, R. Z. et al. J.Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli-repulsion, polarisation and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarisation and charge transfer are discussed and a remedy to this problem is proposed that exploits the strictly localised property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

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Section: Theorymentioning

confidence: 99%