Results 11 to 20 of about 51,216 (341)

NBO 6.0: Natural bond orbital analysis program [PDF]

Journal of Computational Chemistry, 2013
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free” interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the ...
Eric D, Glendening, Clark R, Landis, Frank, Weinhold   +2 more
openaire   +3 more sources

Oxidation of Nb(110): atomic structure of the NbO layer and its influence on further oxidation [PDF]

Scientific Reports, 2020
NbO terminated Nb(110) and its oxidation are examined by scanning tunneling microscopy and spectroscopy (STS). The oxide structures are strongly influenced by the structural and electronic properties of the underlying NbO substrate. The NbO is terminated
Kuanysh Zhussupbekov, Killian Walshe, S. I. Bozhko, А. М. Ионов, K. Fleischer, Emma Norton, Ainur Zhussupbekova, В. Н. Семенов, I. V. Shvets, Brian Walls   +9 more
openalex   +2 more sources

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach

Journal of Molecular Modeling, 2023
Hydrogen bonds critically influence the structure and properties of both organic molecules and biomolecules, as well as supramolecular assemblies. For this reason, the development and elaboration of methods for quantitative assessment of hydrogen bond ...
Andrei V Afonin, D. Rusinska-Roszak
semanticscholar   +1 more source

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

Journal of Fluorescence, 2022
Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular ...
Mahmoud A. S. Sakr, Farag F. Sherbiny, A. A. El-Etrawy   +2 more
semanticscholar   +1 more source

Tools for Prescreening the Most Active Sites on Ir and Rh Clusters toward C–H Bond Cleavage of Ethane: NBO Charges and Wiberg Bond Indexes [PDF]

ACS Omega, 2019
B3LYP calculations were carried out to study the insertion of iridium (Ir) and rhodium (Rh) clusters into a C–H bond of ethane, which is often the rate-limiting step of the catalytic cycle of oxidative dehydrogenation of ethane.
Yingbin Ge, Anna Le, Gregory J. Marquino, Phuc Q. Nguyen, Kollin Trujillo, Morgan Schimelfenig, Ashley Noble   +6 more
openalex   +2 more sources

Green and facile synthesis of strontium doped Nb2O5/RGO photocatalyst: Efficacy towards H2 evolution, benzophenone-3 degradation and Cr(VI) reduction

Catalysis Communications, 2023
A simple co-precipitation method has been developed to synthesize Nb2O5/reduced graphene oxide nanocomposite (NbO/RGO). The effect of various % of strontium doping on NbO/RGO was studied.
K. Yogesh Kumar, M.K. Prashanth, H. Shanavaz, L. Parashuram, Fahad A. Alharti, Byong-Hun Jeon, M.S. Raghu   +6 more
doaj   +1 more source

Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study [PDF]

International Journal of New Chemistry, 2015
In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used.
Nastaran Maddah Zadeh Darini, Roya Ahmadi   +1 more
doaj   +1 more source

Nonbacterial and bacterial osteomyelitis in children: a case–control retrospective study

Frontiers in Pediatrics, 2023
PurposeOsteomyelitis is a group of bone infectious (bacterial osteomyeilitis—BO) and noninfectious inflammatory diseases (nonbacterial osteomyelitis—NBO) with similar clinical, radiology, and laboratory features.
Mikhail M. Kostik, Alexey S. Maletin, Veronika V. Petukhova, Veronika V. Petukhova, Alexander Yu. Mushkin, Alexander Yu. Mushkin   +5 more
doaj   +1 more source

QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates [PDF]

International Journal of New Chemistry, 2017
In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed.
Hamideh Shahzad
doaj   +1 more source

Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory [PDF]

Journal of Water and Environmental Nanotechnology, 2020
Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B ...
Ashrafsadat Ghasemi, Mohmmad kia Kiani, fateme ravari   +2 more
doaj   +1 more source