Journal•ISSN: 2210-271X
Computational and Theoretical Chemistry
Elsevier BV
About: Computational and Theoretical Chemistry is an academic journal published by Elsevier BV. The journal publishes majorly in the area(s): Density functional theory & Chemistry. It has an ISSN identifier of 2210-271X. Over the lifetime, 4049 publications have been published receiving 39507 citations.
Topics: Density functional theory, Chemistry, Molecule, Adsorption, Catalysis
Papers
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TL;DR: In this paper, the formation and observed properties of noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables, including electrostatic potentials, geometries, interaction energies and electric fields.
324 citations
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TL;DR: Shermo as discussed by the authors is a stand-alone, versatile and flexible code named Shermo for calculating various thermochemistry data, which is compatible with various mainstream quantum chemistry codes, and has many unique advantages: the output information is very clear and easy to read; thermodynamic quantities can be fully decomposed to contributions of various sources to gain a deeper insight.
232 citations
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TL;DR: Grimme et al. as mentioned in this paper presented a simplified time-dependent density functional theory approach (sTD-DFT) that allows fast computation of electronic ultraviolet (UV) or circular dichroism (CD) spectra of molecules with 500-1000 atoms.
198 citations
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TL;DR: In this article, the reduced density gradient (RDG) is applied to three molecular crystals, spanning a wide range of NCI classes, to compare the NCI description obtained using the RDG of the electron density (ED) derived from single-crystal X-ray diffraction data with that calculated from the reduction gradient of the corresponding Independent Atom Model (IAM) density.
139 citations
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TL;DR: In this article, a systematic investigation of the solvation enthalpies and free energies of the proton and electron in twenty commonly used solvents of different polarities was performed, where eleven ab initio and DFT methods were used in combination with the 6-311++G(d,p) basis set and SMD solvation model.
130 citations