Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Metal ion modeling using classical mechanics
P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
MK Kesharwani, B Brauer… - The Journal of Physical …, 2015 - ACS Publications
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles
MW Smith, I Dallmeyer, TJ Johnson, CS Brauer… - Carbon, 2016 - Elsevier
The complex heterogeneous nature of chars has confounded the complete analysis of the
Raman spectra of these materials. The additional shoulders observed on the defect (D) …
Raman spectra of these materials. The additional shoulders observed on the defect (D) …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …
and zero-point energies have been determined for 145 electronic model chemistries …
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N'-(4-(dimethylamino) benzylidene)-5-methyl-1H …
K Karrouchi, SA Brandán, Y Sert, H El-Marzouqi… - Journal of Molecular …, 2020 - Elsevier
Abstract New crystal,(E)-N'-(4-(dimethylamino) benzylidene)-5-methyl-1H-pyrazole-3-
carbohydrazide (3) has been synthesized and characterized by FT-IR, NMR, ESI-MS and …
carbohydrazide (3) has been synthesized and characterized by FT-IR, NMR, ESI-MS and …
Harmonic vibrational frequencies: an evaluation of Hartree− Fock, Møller− Plesset, quadratic configuration interaction, density functional theory, and semiempirical …
AP Scott, L Radom - The Journal of Physical Chemistry, 1996 - ACS Publications
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations,
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …
Behavior of ylides containing N, O, and C atoms as hydrogen bond acceptors
The hydrogen bond (HB) basicity of a series of ylides containing nitrogen, oxygen, or carbon
as heavy atoms, as well as the influence of the formation of the HB complexes on their …
as heavy atoms, as well as the influence of the formation of the HB complexes on their …
Geometry optimization of molecular structures in solution by the polarizable continuum model
A new implementation of analytical gradients for the polarizable continuum model is
presented, which allows Hartree‐Fock and density functional calculations taking into …
presented, which allows Hartree‐Fock and density functional calculations taking into …