Results 1 to 10 of about 1,771,283 (231)
Journal of Applied Crystallography, 2021 CrystalExplorer is a native cross-platform program for the visualization and investigation of molecular crystal structures.
Peter R. Spackman +6 more
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On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment [PDF]
J. Comput. Chem. 45, 1017-1032 (2024), 2023 Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these can be reduced to at most three `principal components of ionicity'.
arxiv +1 more source
Crystals, 2023 This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure.
A. Bakheit +2 more
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ACS Omega, 2023 Two new Cu(II) carboxylate complexes, Cu-NTA and Cu-DNTA, were prepared by treating 2-nitroterephthalic acid with CuSO4·5H2O at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis.
Seadat Suliddin Hasanova +9 more
semanticscholar +1 more source
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C$_{60}$ [PDF]
Phys. Rev. B 104, 054106 (2021), 2021 We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403 (2010)] as baseline, we accurately machine learn a local model of atomic polarizabilities based on Hirshfeld volume ...
arxiv +1 more source
A comparison of partial atomic charges for electronically excited states [PDF]
, 2021 Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule. However, the use of partial atomic charges remains relatively uncommon in the characterization of excited-state ...
arxiv +1 more source
Inorganics, 2023 Herein, we discuss the synthesis, structural and spectroscopic characterization, and biological activity of five heteroligand copper(II) complexes with diethylnicotinamide and various fenamates, as follows: flufenamate (fluf), niflumate (nifl ...
Milan Piroš +7 more
semanticscholar +1 more source
Acta Chimica Slovenica, 2023 The anilide compound named (Z)-4-(2-methoxy-4-nitrophenyl)amino)-4-oxobut-2-enoic acid (MAOA) has been synthesized by the chemical reaction of 2-methoxy-4-nitroaniline and maleic anhydride in ethyl acetate.
Muhammad Mohsin Tahir +6 more
semanticscholar +1 more source
Molecules, 2023 In this work, we describe the synthesis of new macrocycles derived from 3-phenyl-1,2,4-triazole-5-thione 1 in a heterogeneous medium using liquid–solid phase transfer catalysis (PTC) conditions. The structures of the two compounds (3 and 4) isolated were
F. Lazrak +6 more
semanticscholar +1 more source
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors [PDF]
The Journal of Chemical Physics 133, 231103 (2010), 2011 A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators
arxiv +1 more source