Books & Articles

@article{Smith2013558,
title = {Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?},
author = { S.A.a Smith and K.E.b Hand and M.L.b Love and G.a Hill and D.H.b Magers},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84873741872&partnerID=40&md5=371483810d9ba25644e3354cbbd0252f},
doi = {10.1002/jcc.23165},
issn = {01928651},
year = {2013},
date = {2013-01-01},
journal = {Journal of Computational Chemistry},
volume = {34},
number = {7},
pages = {558-565},
abstract = {The conventional strain energies for azetidine and phosphetane are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies and zero-point vibrational energies are computed for all pertinent molecular systems using self-consistent field theory, second-order perturbation theory, and density functional theory and using the correlation consistent basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ. Single point fourth-order perturbation theory, CCSD, and CCSD(T) calculations using the cc-pVTZ and the cc-pVQZ basis sets are computed using the MP2/cc-pVTZ and MP2/cc-pVQZ optimized geometries, respectively, to ascertain the contribution of higher order correlation effects and to determine if the quadruple-zeta valence basis set is needed when higher order correlation is included. In the density functional theory study, eight different functionals are used including B3LYP, wB97XD, and M06-2X to determine if any functional can yield results similar to those obtained at the CCSD(T) level. © 2012 Wiley Periodicals, Inc.},
note = {cited By 3},
keywords = {article; chemical structure; chemistry; quantum theory, azetidine; azetidine derivative; phosphorus derivative, Azetidines; Molecular Structure; Phosphorus Compounds; Quantum Theory, Density functional theory; Mean field theory; Molecular orbitals; Organic compounds, Strain energy},
pubstate = {published},
tppubtype = {article}
}

@article{Kolodziejczyk20131451,
title = {Conformational analysis of flephedrone using quantum mechanical models},
author = { W.a Kolodziejczyk and J.a Jodkowski and T.M.b d Holmes and G.A.c Hill},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84877125462&partnerID=40&md5=f1c4be6ff3aceeca045e69cbc71be5c3},
doi = {10.1007/s00894-012-1673-z},
issn = {16102940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {3},
pages = {1451-1458},
abstract = {Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level. Calculations have been performed using DFT and MP2 methods with two basis sets - 6-31G and 6-31G(d,p). Results show that there are low energy conformers for the ortho, meta, and para isomers that are connected by way of low-barrier transition states. Boltzmann distribution of population predicts the highest population for the 1-meta conformer with a 10 % increase in solution. The molecular electrostatic potential surface data for each molecule has been calculated revealing likely reaction sites. © 2012 The Author(s).},
note = {cited By 1},
keywords = {2 fluoromethcathinone; 3 fluoromethcathinone; 4 fluoromethcathinone; cathinone; flephedrone; unclassified drug, Alkaloids; Amphetamines; Designer Drugs; Molecular Conformation; Propiophenones; Psychotropic Drugs; Static Electricity, article; chemical structure; conformational transition; crystal structure; density functional theory; isomerism; priority journal; quantum chemistry; quantum mechanics; static electricity; thermodynamics},
pubstate = {published},
tppubtype = {article}
}

@article{Saloni20131531,
title = {Theoretical investigation on monomer and solvent selection for molecular imprinting of nitrocompounds},
author = { J.a b Saloni and K.b Walker and G.b Hill Jr.},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84874121255&partnerID=40&md5=4b2cf9530d2cb513442008933a3be3cd},
doi = {10.1021/jp2124839},
issn = {10895639},
year = {2013},
date = {2013-01-01},
journal = {Journal of Physical Chemistry A},
volume = {117},
number = {7},
pages = {1531-1534},
abstract = {The aim of this work is to serve as a guideline for the initial selection of monomer and solvent for the synthesis of the nitrocompound-based molecularly imprinted polymers, MIPs. Reported data include evaluation of six systems with the ability to form noncovalently bonded monomer-template complexes. These systems are represented by the following aliphatic and aromatic molecules: acrolein, acrylonitrile, 2,6-bisacrylamide, 4-ethylenebenzoic acid, methyl methacrylate, and 2-vinylpyridine. Cave models for selected monomers are also presented and supported by binding energy analysis under various conditions. Solvent effects on monomer-template binding energy have been studied for four solvents: acetone, acetonitrile, chloroform, and methanol. Additionally, systems such as 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), pentachlorophenol (PCP), and 3,6-dichloro-2-methoxybenzoic acid (Dicamba) have been used to study selectivity of acrolein-based MIP toward TNT detection. The density functional theory, DFT, method has been used for all structural, vibrational frequency, and solvent calculations. © 2013 American Chemical Society.},
note = {cited By 1},
keywords = {2, 4-dinitrotoluene; 2, 4-DNT; 2, 6 dinitrotoluene (2, 6 dnt); 2-vinylpyridine; Aromatic molecules; Binding energy analysis; Dicamba; Methyl methacrylates; Molecular imprinting; Molecularly Imprinted Polymer; Nitro-compounds; Solvent effects; Solvent selection; Theoretical investigations, Acetone; Acetonitrile; Aldehydes; Binding energy; Density functional theory; Esters; Explosives detection; Herbicides; Methanol; Monomers; Phenols; Solvents, Organic solvents},
pubstate = {published},
tppubtype = {article}
}

@article{Liao2013,
title = {Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical study},
author = { Meng-Sheng Liao and Ming-Ju Huang and John D. Watts},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0162013412002978},
doi = {10.1016/j.jinorgbio.2012.09.011},
issn = {01620134},
year = {2013},
date = {2013-01-01},
journal = {Journal of Inorganic Biochemistry},
volume = {118},
pages = {28--38},
abstract = {Enthalpies of formation (View the MathML source) of syn-syn (C2v), anti-syn (Cs), and the newly proposed C2 isomer of carbonyl diazide, OC(N3)2, at 298 K have been predicted using CCSD(T) theory in conjunction with a systematic basis set expansion that has been extrapolated to the complete basis set (CBS) limit. The View the MathML source has been calculated via three independent pathways and ‘chemical accuracy' has been obtained. The predicted CCSD(T)/CBS values are (kJ mol−1): syn-syn (C2v), 471.5; anti-syn (Cs), 479.5; C2, 517.4. These values deviate by 14.5 kJ mol−1 compared to prior G4 approximations. CCSD(T) torsional potential energy scan reveals a previously undiscovered conformer of OC(N3)2 possessing C2 symmetry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Mirchi2007,
title = {Study of Nickel concentration in tri-cation Zinc Phosphate Process on automotive bodies},
author = { Ali Mirchi and A. Badiei and Y. Khanyani},
year = {2007},
date = {2007-01-01},
journal = {Electroplating Industry Magazine},
volume = {44},
number = {2},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@inbook{Roy2021b,
title = {Chapter: Computational screening of organic dye-sensitizers for dye-sensitized solar cells: DFT/TDDFT approach},
author = {J. Roy, S. Kar, J. Leszczynski},
editor = {J. Roy, S. Kar, J. Leszczynski (eds.)},
doi = {https://doi.org/10.1007/978-3-030-69445-6_8},
isbn = {978-3-030-69445-6},
volume = {32},
pages = {187-206},
publisher = {Springer, Cham},
series = {Development of Solar Cells. Challenges and Advances in Computational Chemistry and Physics},
abstract = {Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, including excitation energies ground- and excited-state oxidation potential, allows to design and screen organic dye-sensitizers for an efficient DSSC. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches have been efficiently used to estimate different optoelectronic properties of sensitizers. This chapter outlined the use of the DFT and TDDFT framework to design organic dye-sensitizers for DSSCs to predict different photophysical properties. Prediction of essential factors such as short-circuit current density (JSC), open-circuit voltage (VOC), along with charge transfer phenomena, will help experimental groups to fabricate DSSCs with higher photoconversion efficiency (PCE). Besides, this chapter includes a basic understanding of the mechanism of DSSCs, based on the energetics of the various constituents of the heterogeneous device.},
keywords = {DFT, DSSC, Organic Sensitizer, TD-DFT},
pubstate = {published},
tppubtype = {inbook}
}