Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids [PDF]
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +3 more
core +1 more source
Use of Glutamine as a New and Effective Corrosion Inhibitor for Mild Steel in 1 M HCl Solution
International Journal of Electrochemical Science, 2013 Glutamine was investigated as corrosion inhibitor for mild steel (MS) in 1 M HCl solution by weight loss and quantum chemical calculations. Glutamine showed 96% inhibition efficiency even at very low concentration of 100 ppm.
Ambrish Singh, Eno E. Ebenso
doaj +1 more source
Quantum Chemical Calculations of X-ray Emission Spectroscopy [PDF]
Journal of Chemical Theory and Computation, 2014 The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time-dependent density functional theory (TDDFT), and resolution of the identity single excitation configuration interaction with second-order perturbation theory (RI-CIS(D)) is studied.
Wadey, J.D., Besley, Nicholas A.
openaire +3 more sources
Cetirizine: A New and Effective Corrosion Inhibitor for Mild Steel in 1 M HCl solution
International Journal of Electrochemical Science, 2012 Cetirizine was investigated as corrosion inhibitor for mild steel (MS) in 1 M HCl solution by weight loss, electrochemical measurements and quantum chemical calculations.
Priyanka Singh +3 more
doaj +1 more source
Quantum Chemical Calculations by Parallel Computer from Commodity PC
Nonlinear Analysis, 2007 Computational quantum chemistry helps us to determine, calculate, and study new concepts, compounds, reactions and mechanisms. Such way is very useful with compounds that require exceptionally care in their handling, such as explosives, decreasing risk ...
S. Bekešienė, S. Sėrikovienė
doaj +1 more source
The Quantum Chemical Calculations of Serine, Therionine and Glutamine
International Journal of Electrochemical Science, 2014 An examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different ...
Fatma Kandemirli +4 more
doaj +1 more source
Controlling Electron Spin Decoherence in Nd-based Complexes via Symmetry Selection
iScience, 2020 Summary: Long decoherence time is a key consideration for molecular magnets in the application of the quantum computation. Although previous studies have shown that the local symmetry of spin carriers plays a crucial part in the spin-lattice relaxation ...
Jing Li +10 more
doaj +1 more source
Ab Initio Calculations of Dissociation Energy of Water Molecule on Near-Term Quantum Devices Using the Pennylane Interface to Quantum Hardware [PDF]
, 2021 Fault-tolerant quantum computers may be far off, however solving real world quantum chemistry problems on near-term quantum devices is possible through the Pennylane which provides interface to use any of the quantum hardware provided by any of the ...
Ben, Geoffrey A S
core +1 more source
ACTIVATION OF ACETYLENE BY COORDINATION TO BIS-TRIPHENYLPHOSPHINE COMPLEX OF Pt(0): DFT STUDY [PDF]
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, 2009 The present work is devoted to the theoretical study of the activation of the acetylene molecule coordinated in the [Pt(PPh3)2C2H2] complex. By means of DFT calculations it is shown that the geometrical and electronic characteristics of the C2H2 are ...
N. N. Gorinchoy +4 more
doaj
Voltammetric and Quantum Investigation of Selected Succinimides
International Journal of Electrochemical Science, 2018 A series of succinimide derivatives were studied using the cyclic and square wave voltammetry. Density function theory was used in order to determinate which of the structural parameters influence the electrochemical activity.
Bojan Božić +7 more
doaj +1 more source