Structural background of fast nonradiative deexcitation of benzo[cd]indole polymethine dyes
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Andrii V. Kulinich, Alexander A. Ishchenko (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Electronic structure and stability of Al6CMn (M = Li, Na, k; n = 2, 4, 6) clusters
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Tao Zhou, Li Ma, Hongshan Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Density functional study of PdaCubAuc (a + b + c = 7) clusters: Geometry, electronic and H2 physisorption properties
Publication date: 15 May 2020Source: Computational and Theoretical Chemistry, Volume 1178Author(s): Shuang Zhao, Zhe Zhao, Kaisheng Yao, Hui Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 17, 2020 Category: Chemistry Source Type: research

Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+
Publication date: Available online 14 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Gabriel Fernando de Melo, Fernando R. Ornellas (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 16, 2020 Category: Chemistry Source Type: research

A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point
Publication date: Available online 12 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Hailong Yang, Pascal Boulet, Marie-Christine Record (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 14, 2020 Category: Chemistry Source Type: research

Density functional study of PdaCubAuc (a+b+c=7) clusters: geometry, electronic and H2 physisorption properties
Publication date: Available online 12 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Shuang Zhao, Zhe Zhao, Kaisheng Yao, Hui Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 14, 2020 Category: Chemistry Source Type: research

Electronic structure and stability of Al6CMn (M=Li, Na, K; n=2, 4, 6) clusters
Publication date: Available online 10 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Tao Zhou, Li Ma, Hongshan Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2020 Category: Chemistry Source Type: research

The effect of (Si, Cr, Fe, Ni, Nb, Sn) and monovacancy on Hydrogen incorporation into Zr (0001): Ab initio insights
Publication date: Available online 11 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Farouk Mebtouche, Toufik Zergoug, Saddik El Hak Abaidia, Johannes Bertsch, AbouBakr Seddik Kebaili, Arezki Nedjar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2020 Category: Chemistry Source Type: research

Adsorptions of Lithium Ion/Atom and Packing of Li Ions on graphene quantum dots: Application for Li-ion Battery
Publication date: Available online 6 March 2020Source: Computational and Theoretical ChemistryAuthor(s): Naruwan Pattarapongdilok, Vudhichai Parasuk (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 7, 2020 Category: Chemistry Source Type: research

Investigation of conformational structures of gemcitabine and its 2′,2′-difluoro 2′-deoxy derivatives: A computational study
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): Maryam Malekzadeh, Emarn Heshmati, Farideh Badalkhani-Khamseh, Seyed Ali Nojoumi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 7, 2020 Category: Chemistry Source Type: research

The reaction mechanism of the hydration of ethylene over the CorroleM (M = B, Al, and Ga) complexes: A theoretical approach
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): Nasim Hassani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2020 Category: Chemistry Source Type: research

Structural, electronic, electrical, and magnetic properties of Rhn (1 ≤ n ≤ 13) clusters
Publication date: 1 May 2020Source: Computational and Theoretical Chemistry, Volume 1177Author(s): A.Z. de Oliveira, F.E. Jorge (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 5, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 4, 2020 Category: Chemistry Source Type: research

The Reaction Mechanism of the Hydration of Ethylene over the CorroleM (M=B, Al, and Ga) Complexes: A Theoretical Approach
Publication date: Available online 28 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Nasim Hassani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 29, 2020 Category: Chemistry Source Type: research

Structures and electronic properties of AlnVn (n = 2–12) clusters from ab initio calculations
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Chenchen Han, Zhiqiang Zhou, Xiumin Chen, Youli Xu, Wenlong Jiang, Bin Yang, Baoqiang Xu, Dachun Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Theoretical Investigation on Gas-Phase Reaction Mechanism of Cp2Mg in p-type doping process of Group III nitrides
Publication date: Available online 25 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Liu Tang, Hong Zhang, Yinmei Yuan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Strain criteria for alkenes: two different manifestations
Publication date: Available online 26 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Ott Kekišev, Jaak Järv, Peeter Burk (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

Structural, electronic, electrical, and magnetic properties of Rhn (1 ≤ n ≤ 13) clusters
Publication date: Available online 26 February 2020Source: Computational and Theoretical ChemistryAuthor(s): A.Z. de Oliveira, F.E. Jorge (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 27, 2020 Category: Chemistry Source Type: research

A DFT Study on Structural and Bonding Analysis of Transition-Metal Carbonyls with terminal Haloborylene Ligands [M(CO)3(BX)] (M=Ni, Pd, and Pt; X= F, Cl, Br, and I)
Publication date: Available online 24 February 2020Source: Computational and Theoretical ChemistryAuthor(s): F. Paularokiadoss, A. Sekar, Thayalaraj Christopher Jeyakumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 25, 2020 Category: Chemistry Source Type: research

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Nicolás D. Gómez, M. Laura Azcárate, Jorge Codnia, Carlos J. CobosAbstractThe CCl2 + HCl → CHCl3 (1) insertion reaction has been investigated by ab initio molecular orbital and kinetic calculations. The geometries of reactants, products and transition state were optimized with a large number of density functional theory (DFT) formulations combined with the 6-311++G(3df,3pd) basis set. The reaction barriers calculated with G4(MP2)//DFT and G4//DFT theories of 1.16 ± 0.27 and 0.61...
Source: Computational and Theoretical Chemistry - February 24, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 April 2020Source: Computational and Theoretical Chemistry, Volume 1175Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 21, 2020 Category: Chemistry Source Type: research

Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – a first-principles outlook
Publication date: Available online 19 February 2020Source: Computational and Theoretical ChemistryAuthor(s): R. Bhuvaneswari, J. Princy Maria, V. Nagarajan, R. ChandiramouliAbstractFormaldehyde and formic acid (in its vapor form) are considered as target vapors in the current study, and the ability of graphdiyne nanosheet to detect target vapors is scrutinized. First and foremost, the stable conduct of the intended prime material, graphdiyne nanosheet is ascertained with the help of cohesive formation energy. Furthermore, the electronic characteristics like band structure, the projected density of states spectrum and elect...
Source: Computational and Theoretical Chemistry - February 20, 2020 Category: Chemistry Source Type: research

Effect of water and ammonia on the HO + NH3 → NH2 + H2O reaction in troposphere: Competition between single and double hydrogen atom transfer pathways
Publication date: 15 April 2020Source: Computational and Theoretical Chemistry, Volume 1176Author(s): Tianlei Zhang, Kaiyue Zhai, Yongqi Zhang, Lin Geng, Zerong Geng, Mi Zhou, Yousong Lu, Xianzhao Shao, Makroni LilyAbstractA comprehensive investigation of the roles of H2O and NH3 on the HO + NH3 → NH2 + H2O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6–311+G(2d,2p) method, and the canonical variational transition state theory with small curvature tunneling correction. The results show that both H2O and NH3 catalyzed reactions prefer the singl...
Source: Computational and Theoretical Chemistry - February 18, 2020 Category: Chemistry Source Type: research

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate
Publication date: Available online 17 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Cory C. PyeAbstractThe geometries, energies, and vibrational frequencies of various isomers of HSO4-(H2O)n, n = 0 – 6 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared. The calculations help to explain the observed full-widths at half-height, the rather large temperature dependence of the S-OH stretching frequency, and the apparent discrepancy of the S-OH stretching and SOH...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Rotational excitation of cyanogen ion, CN+ (X 1Σ+) by He collisions
Publication date: Available online 15 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Bhargava AnusuriAbstractModeling the physical conditions of interstellar medium requires knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He and H2. The present paper aims to study transitions in the low rotational levels in the ground vibrational state of CN+(X 1Σ+) by collisions with helium atoms. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the He-CN+ van der Waals collision complex using multi-reference...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Structures and Electronic Properties of AlnVn (n=2-12) clusters from ab initio calculations
Publication date: Available online 16 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Chenchen Han, Zhiqiang Zhou, Xiumin Chen, Youli Xu, Wenlong Jiang, Bin Yang, Baoqiang Xu, Dachun LiuAbstractThe structural and electronic properties of AlnVn (n=2-12) clusters were studied systematically by using density functional theory. With the lowest-energy structures of AlnVn (n=2-12) clusters that acquired from ab initio molecular dynamics and optimization calculations, the binding energies, vertical ionization potentials (VIP), vertical electron affinities (VEA), the highest occupied molecular orbital-the lo...
Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research

Effect of Water and Ammonia on the HO + NH3 → NH2 + H2O Reaction in Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways
Publication date: Available online 11 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Tianlei Zhang, Kaiyue Zhai, Yongqi Zhang, Lin Geng, Zerong Geng, Mi Zhou, Yousong Lu, Xianzhao Shao, Makroni LilyAbstractA comprehensive investigation of the roles of H2O and NH3 on the HO + NH3 → NH2 + H2O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6-311+G(2d,2p) method, and the canonical variational transition state theory with small curvature tunneling correction. The results show that both H2O and NH3 catalyzed reactions prefer the single hydrogen atom transfers (HA...
Source: Computational and Theoretical Chemistry - February 13, 2020 Category: Chemistry Source Type: research

Copper(I) catalyzed CO2 transformation: a density functional theory investigation
Publication date: Available online 6 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Mengyu Qi, Chuankai Tang, Zhong-jun Zhou, Fang MaAbstractA new Cu(I) catalyzed CO2 transformation is investigated by using density functional theory. The new copper-catalyzed CO2 transformation utilizes the negative ions H-/OH- of the complex CuH/CuOH with the ligand 6,6’’-bis(2,4,6-trimethylanilido) terpyridine (H2TpyNMes), unlike the conventional coordination of CO2 to Cu. We find that the inactive CO2 can react with negative ions H-/OH- through a nucleophilic reaction to obtain respective product HCOOH...
Source: Computational and Theoretical Chemistry - February 8, 2020 Category: Chemistry Source Type: research

Tuning of Electronic Energy Levels of NH3 Passivated ZnO Nanoclusters: A First Principle Study
Publication date: Available online 6 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Ashwani Kumar, Naveen Thakur, Diwakar Kumar, Tarun ChandelAbstractWe have investigated the optical structural and electronic properties of NH3 capped (ZnO) 21 and (ZnO)34 nanoclusters of varying sizes, and their complexes by using density functional theory (DFT. B3LYP functional with LANL2DZ basis set which are implemented in the Gaussian09 package. Structural study of bond length, bond angle and bond distortion increases slightly with increase in the surface passivation. From PDOS there is merely an equivalent contr...
Source: Computational and Theoretical Chemistry - February 7, 2020 Category: Chemistry Source Type: research

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction
Publication date: Available online 4 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Nicolás D. Gómez, M. Laura Azcárate, Jorge Codnia, Carlos J. CobosAbstractThe CCl2 + HCl → CHCl3 (1) insertion reaction has been investigated by ab initio molecular orbital and kinetic calculations. The geometries of reactants, products and transition state were optimized with a large number of density functional theory (DFT) formulations combined with the 6-311++G(3df,3pd) basis set. The reaction barriers calculated with G4(MP2)//DFT and G4//DFT theories of 1.16 ± 0.27 and 0.61 &plus...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Spin-tensor multireference first-order polarization propagator approximation in comparison with several multireference methods on the example of low-lying electronic states of the CH+ ion
Publication date: Available online 4 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Alexey O. Seleznev, Vladimir F. KhrustovAbstractWe propose a spin-tensor (ST) version of the multireference first-order polarization propagator (PP) approximation (MRFOPPA) designed to produce precision-balanced approximations (PBA) of electronic transition energies, ΔE, to low-lying electronic states of selected multiplicity in small molecules in a wide range of their nuclear geometry. Comparing the STMRFOPPA ΔE estimates with those obtained by the full configuration interaction (FCI) method and several ...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Multiscale Study on Ammonia Adsorption by Li-Doped COF-10
Publication date: Available online 5 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Yingguo Zhao, Shaoyong Zhang, Laxia Wu, Chang Guo, Xiaowei SongAbstractFour types of Li-doped COF-10 have been designed and noted as COF-10-1Li, COF-10-2Li, COF-10-4Li, and COF-10-6Li. COF-10 and COF-10-1Li have been used to adsorb both ammonia and hydrogen, and results indicate that incorporation of lithium brings about more enhancement for the adsorption of polar molecules. Ammonia adsorption on all the Li-doped COF-10 has been investigated. More lithium means higher adsorption capacity; however, the promotion of a...
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 March 2020Source: Computational and Theoretical Chemistry, Volume 1174Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 5, 2020 Category: Chemistry Source Type: research

A thorough theoretical mechanistic study of OH-initiated oxidative degradation mechanism for large polycyclic aromatic hydrocarbons
Publication date: Available online 30 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Lili Xing, Qinghui Meng, Lidong ZhangAbstractTo get a better understanding of oxidative degradation of polycyclic aromatic hydrocarbons (PAH) in the atmospheric and combustion chemistry, benzo[ghi]perylene (BP) was selected as their prototype to be investigated by combining ab initio electronic structure theory calculations (M06-2X/6-31G(d,p)) and the conventional transition state theory. For BP-OH adducts, O2 addition favored the armchair edge comparing with the free and zigzag ones. The overall rate constant was in...
Source: Computational and Theoretical Chemistry - February 1, 2020 Category: Chemistry Source Type: research

Theoretical Predication of Diels-Alder Reactions of Highly Strained Dienophiles
Publication date: Available online 30 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Congjie Zhang, Hui Jiao, Wenhong JiaAbstractUsing density functional theory M06-2X functional in combination with 6-311++G** basis set, we have obtained six types of highly strained dienophiles (1-6). The Diels-Alder reactions of 1-6 with butadiene (A), cyclopentadiene (B) and 3,6-bis(trifluoromethyl)-tetrazine (C) have been investigated. Calculated results show that these Diels-Alder reactions are both thermodynamically and kinetically feasible. The endo Diels-Alder reactions of 1-6 with A and B are more favorable t...
Source: Computational and Theoretical Chemistry - January 30, 2020 Category: Chemistry Source Type: research

Insights into the Reaction Mechanism of Criegee Intermediate with NO radical
Publication date: Available online 28 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Tingting Zhu, Lihong Tang, Ping NingAbstractsThe reaction mechanism of H2COO+NO, syn-CH3CHOO+NO, and anti-CH3CHCOO+NO is studied using density functional theory (DFT) analysis. By analysis, four reaction pathways are obtained for each reaction. Among of them, the process of cyclization dissociation is the major pathway in all reaction systems, and the adsorbent process between criegee intermediate and NO is the rate-determining step in this pathway. The electron donating effect is dominant and plays a positive role i...
Source: Computational and Theoretical Chemistry - January 29, 2020 Category: Chemistry Source Type: research

Investigation of conformational structures of gemcitabine and its 2‘, 2’-difluoro 2’-deoxy derivatives: A computational study
This study investigates the electronic structure of natural DNA nucleosides and their 2’-difoluoro analogues to assess the possible substitution effects of two hydrogen atoms with fluorine ones in the positions of sugar moiety. Gemcitabine representing an analogue with specific features was utilized in this study. To conduct proper calculations, DFT method at the B3LYP/6-31+G* level was accordingly used. In terms of conformational characteristics of gemcitabine and other analogues, full geometry optimizations, atomic charges, dipole moments, NBO, and HOMO & LUMO were duly made. PROSIT was also used to calculate t...
Source: Computational and Theoretical Chemistry - January 29, 2020 Category: Chemistry Source Type: research

Hydrolytic Deamination Mechanisms of Guanosine Monophosphate: A Computational Study
Publication date: Available online 27 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Mansour H. Almatarneh, Reema A. Omeir, Saddam ALDemour, Ismael A. Elayan, Shahidul Islam, Raymond A. PoirierAbstractThe computational importance of guanosine monophosphate (GMP) comes from its importance in the synthesis of nucleic acids. Deamination reaction mechanisms, kinetics, and thermodynamics of GMP with 3H2O and 2H2O/OH− to produce xanthosine monophosphate (XMP) have been investigated. The proposed reactions were optimized in the gas-phase and in an aqueous medium. Two key steps were found for the propo...
Source: Computational and Theoretical Chemistry - January 29, 2020 Category: Chemistry Source Type: research

Investigating the chemisorption of CO and CO2 on Al- and Cu-doped ZnO nanowires by density-functional calculations
Publication date: Available online 28 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Monzer Maarouf, Abdullah Al-SunaidiAbstractThe chemisorption of CO and CO2 on zinc oxide triangular nanowires, doped with Al and Cu atoms, was studied using density functional calculations. Adsorption energies for CO on doped nanowires are higher than those for the pristine nanowire. In particular, configurations forming C-Al bonds have double the adsorption energies when compared to those in the pristine nanowire. A lower adsorption energy is found when both the CO atoms are bonded to the Al-doped ZnO nanowire. For ...
Source: Computational and Theoretical Chemistry - January 29, 2020 Category: Chemistry Source Type: research

DFT study of 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline (BTPhen) and its derivatives complexation with lanthanide series
Publication date: Available online 27 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Jaanus Burk, Aiko Adamson, Lauri Sikk, Kaido Tämm, Anni Pupart, Peeter BurkAbstractThe complexation reactions between lanthanide 3+ cations and 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline and its derivatives were studied with density functional theory Perdew-Burke-Ernzerhof functionals. The complexes consisted of one lanthanide cation and two ligand molecules. Complexation reactions were found to be exothermic and spontaneous in the gas phase. Absolute values of complextion energy and enthalpy increase in th...
Source: Computational and Theoretical Chemistry - January 27, 2020 Category: Chemistry Source Type: research

The Reaction of OH radical with the Criegee Intermediate Propanone Oxide: Theoretical Investigations
Publication date: Available online 19 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Vahid Saheb, Afsaneh NazariAbstractThe mechanism and kinetics of reaction of the Criegee intermediate (CH3)2CO(O) with OH radicals is investigated by theoretical methods. The stationary point on the potential energy surface of the reaction and their corresponding molecular properties are calculated by quantum-chemical methods. The significant product channel is found to be CH3COCH3+ HO2 (P1). The product CH3CO(O)CH2•+ H2O (P3) is also predicted to be formed effectively at low temperatures. The reaction path (CH3...
Source: Computational and Theoretical Chemistry - January 20, 2020 Category: Chemistry Source Type: research

Real-space quasi-relativistic quantum chemistry
We present for the first time real-space, arbitrarily-accurate representations of the operators required for up to second-order Douglas-Kroll-Hess (DKH), a model for constructing quasi-relativistic electronic Hamiltonians. The approach can be extended to other operator-based quasi-relativistic models. The representations are in the form of sums of Gaussian functions with positive coefficients and thus enable efficient and numerically-accurate formulations using conventional Gaussian basis sets or other bases such as multiwavelets. The operators are demonstrated with application to hydrogen-like systems using the relativist...
Source: Computational and Theoretical Chemistry - January 18, 2020 Category: Chemistry Source Type: research

Harnessing aromaticity to design of phosphazene and ylidophosphorane superbases: A theoretical study
Publication date: Available online 18 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Elham Khademloo, Zohreh Mirjafary, Hamid Saeidian, Javad Mokhtari AliabadAbstractA series of phosphazenes and ylidophosphoranes are screened as robust organosuperbases by using density functional theory (DFT). Upon protonation, most of the designed superbases formed positive aromatic rings and their PA values were calculated in the range of 1054–1208 kJ mol−1. For comparison the basicity of the compounds, the aromaticity indices associated with the organosuperbases and their conjugate acids have been also...
Source: Computational and Theoretical Chemistry - January 18, 2020 Category: Chemistry Source Type: research

A two level approach to predict minimum energy structures of higher hydrated clusters of oxalic acid
Publication date: Available online 16 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Parvathi Krishnakumar, Dilip Kumar MaityAbstractA simple strategy is presented to study large sized molecular clusters taking hydrated clusters of dibasic oxalic acid, (COOH)2.nH2O, n=9-12 as a case study. Prediction of minimum energy structures is carried out first applying Atom Centered Density Matrix Propagation (ADMP) molecular dynamic simulations. The low energy conformers thus obtained are considered as input for further optimization applying DFT based electronic structure theory with suitable DFT functional to...
Source: Computational and Theoretical Chemistry - January 17, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 March 2020Source: Computational and Theoretical Chemistry, Volume 1173Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 17, 2020 Category: Chemistry Source Type: research

Zirconia (1 1 0) surface adsorption behavior – A density functional theory study
Publication date: 1 March 2020Source: Computational and Theoretical Chemistry, Volume 1173Author(s): Seifollah Jalili, Mohammad KeshavarzAbstractIn order to determine the adsorption mechanism of molecules on zirconia and factors affecting it, the adsorption of a wide range of small molecules (He, H2, O2, N2, CO, NH3, H2O, H2CO), alkanes (CH4, C2H6, C3H8), and amino acids (glycine, alanine, proline, hydroxyproline, aspartic acid) were studied on the cubic ZrO2(1 1 0) surface by density functional theory method, along with the dispersion correction (DFT-D3). It was found that zirconium d orbitals, nonbonding electr...
Source: Computational and Theoretical Chemistry - January 17, 2020 Category: Chemistry Source Type: research

Charge Transfer and Nonlinear Optical properties of Anthraquinone D-π-A dyes in relation with the DFT based molecular descriptors and perturbational potential
Publication date: Available online 14 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Nitesh Niranjan Ayare, Vandana Kumari Shukla, Nagaiyan SekarAbstractThe static and dynamic NLO properties of Anthraquinone based (D-π-A) dyes are determined by using the Density Functional Theory in ten different functionals. Five global hybrids and five long-range corrected hybrid functionals used based on Hartree-fork exchange contribution. The investigation of vertical excitation is also performed in the equivalent set of functionals. The elaborate study of molecular configuration i.e. intramolecular charge tra...
Source: Computational and Theoretical Chemistry - January 15, 2020 Category: Chemistry Source Type: research

Dynamics studies of the Li(2S) + H2(X1Σg+) → LiH (X1Σ+) + H(2S) reaction by time-dependent wave packet and quasi-classical trajectory methods
Publication date: 1 March 2020Source: Computational and Theoretical Chemistry, Volume 1173Author(s): Jimei Song, Ziliang ZhuAbstractBased on the potential energy surface reported by Yuan and co-workers (Phys. Chem. Chem. Phys. 17 (2015) 11732–11739), the specific state (v0 = 0, j0 = 0) dynamics calculations of the Li(2S) + H2(X1Σg+) → LiH(X1Σ+) + H(2S) reaction were performed using the time-dependent wave packet and quasi-classical trajectory methods in the collision energy range from 2.0 to 3.0 eV. The reaction probability, integral cross sectio...
Source: Computational and Theoretical Chemistry - January 11, 2020 Category: Chemistry Source Type: research

Mechanism of the Reaction of VB5+ Cluster with Methane from Density Functional Theory Calculations
Publication date: Available online 7 January 2020Source: Computational and Theoretical ChemistryAuthor(s): Thanh Hue Tran, Quoc Tri Tran, Van Tan TranAbstractThe structure of VB5+ cluster and the reaction of this cluster with methane are investigated with density functional theory. The A-VB5+ and B-VB5+ are two lowest energy structures of the cluster and the former structure exposes high reactivity toward methane. In the reaction of A-VB5+ with methane, the abstraction of H2 to give rise of products PA1, PA2, and PA3 and the elimination of V+ to create product PB2 are thermodynamically and kinetically favored. Product PB2 ...
Source: Computational and Theoretical Chemistry - January 8, 2020 Category: Chemistry Source Type: research