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• Structures and reaction rates of the gaseous oxidation of SO.sub.2 by an O.sub.3.sup.−(H.sub.2O).sub.0-5 cluster - a density functional theory investigation

  Authors:N. Bork, M. B. Enghoff, J. O. P. Pedersen, K. V. Mikkelsen, and H. SvensmarkFrom:Atmospheric Chemistry and Physics (Vol. 12, Issue 8) Peer-Reviewed

  Apr. 19, 201237 words Brief article Byline: N. Bork, T. Kurté,n, M. B. Enghoff, J. O. P. Pedersen, K. V. Mikkelsen, H. Svensmark To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link:...

• A first-principles study of bulk aluminum at high pressure

  Authors:J.L. Nie, L. Ao, F.A. Zhao, M. Jiang, and X.T. ZuFrom:Canadian Journal of Physics (Vol. 93, Issue 8) Peer-Reviewed

  Aug. 20152,865 words Report 1620LUsing ab initio total energy calculations based on density functional theory and a procedure based on minimization of the Gibbs free energy, we calculate the Gibbs free energy for face-centered cubic and hexagonal...

• [F.sub.2] storage by confinement inside carbon nanotubes

  Authors:Wiem Felah Gtari and Bahoueddine TangourFrom:Canadian Journal of Chemistry (Vol. 94, Issue 1) Peer-Reviewed

  Jan. 20163,308 words Report 1510LTheoretical calculations have been achieved to study the interaction between the confined [F.sub.2] molecule along the nanotube axis and perpendicular to it and armchair (n,n) single-walled carbon nanotubes with n =...

• Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN

  Authors:Lili Cai and Cuiju FengFrom:Journal of Nanotechnology (Vol. 2017) Peer-Reviewed

  Annual 20173,031 words Article 1100LThe effect of gallium vacancy (VGa) and nitrogen vacancy (VN) defects on the electronic structure and optical properties of GaN using the generalized gradient approximation method within the density functional theory...

• Expanding the scope of the Newman-Kwart rearrangement--a computational assessment

  Authors:Heiko Jacobsen and James P. DonahueFrom:Canadian Journal of Chemistry (Vol. 84, Issue 11) Peer-Reviewed

  Nov. 20064,964 words Article 1450LAbstract: The Newman-Kwart rearrangement (NKR) has been studied for a variety of thioncarbamates using density functional (B3LYP) and ab initio (MP2) methodologies. The results confirm and support the generally accepted...

• Nonlinear time-dependent density functional theory studies of the ionization of C[O.sub.2] by ultrashort intense laser pulses

  Authors:Emmanuel Penka Fowe and Andre Dieter BandraukFrom:Canadian Journal of Chemistry (Vol. 87, Issue 7) Peer-Reviewed

  July 20095,878 words Report Time-dependent density functional theory (TDDFT) studies of the ionization of C[O.sub.2] by intense laser pulses (3.50 x [10.sup.14], 1.40 x [10.sup.15], 2.99 x [10.sup.15], and 1.25 x [10.sup.16] W/[cm.sup.2]) at 800...

• In pursuit of the "divine" functional. (Perspectives: density functional theory)

  Author:Ann E. MattssonFrom:Science (Vol. 298, Issue 5594) Peer-Reviewed

  Oct. 25, 20021,465 words Article Paul Dirac reputedly said that the Schrodinger equation (SE) marked the end of chemistry: All answers could be calculated from the SE. The SE can indeed be solved exactly for some systems, such as the hydrogen atom, and...

• Thermoelectric and electronic properties of B-doped graphene nanoribbon.

  Authors:A. Jafari, A.H. Ramezani, V. Fayaz, and H. HossienkhaniFrom:Canadian Journal of Physics (Vol. 97, Issue 9) Peer-Reviewed

  Sept. 20192,804 words Article 1530LThe effect of concentration and position of boron atoms as impurities in graphene nanoribbons have been studied through density functional theory (DFT) and the Landauer approach. For this purpose, we designed a graphene...

• A computational study of the fluctional behaviour of group 14 substituted ortho-semiquinone radicals

  Authors:K.U. Ingold and Gino A. DiLabioFrom:Canadian Journal of Chemistry (Vol. 89, Issue 2) Peer-Reviewed

  Feb. 20113,639 words Report 1750LThe dynamics of the 1,4-migration of some O-substituted 3,5-di-tert-butyl-ortho-semiquinone radicals have been calculated by density-functional theory (DFT). There is very good agreement in the rate constant and...

• A quantum chemical study of encapsulation and stabilization of gallic acid in [beta]-cyclodextrin as a drug delivery system.

  Authors:Oukacha Guendouzi, Abdelkrim Guendouzi, Houari Boumediene Ouici, Houari Brahim, Mostefa Boumediene, and Mohammed ElkeurtiFrom:Canadian Journal of Chemistry (Vol. 98, Issue 4) Peer-Reviewed

  Apr. 20204,729 words Report 1680LThis research paper describes the study of the inclusion complex formation of a 1:1 stoichiometry ratio of host-guest inclusion complex (X-[beta]-CD) between gallic acid (GA), which is reported to have anti-cancer...

• Synthesis, crystal structure, and DFT calculations of 1,3-diisobutyl thiourea

  Authors:Ataf A. Altaf, Adnan Shahzad, Zarif Gul, Sher A. Khan, Amin Badshah, Muhammad N. Tahir, et al.From:Journal of Chemistry (Vol. 2015) Peer-Reviewed

  Annual 20152,557 words Report 1350L1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic ([alpha] = [gamma] = 90 and [beta] [not equal to] 90) structure with the space group P21/c. The unit...

• Near surface stoichiometry in U[O.sub.2]: a density functional theory study

  Authors:Jianguo Yu, Billy Valderrama, Hunter B. Henderson, Michele V. Manuel, and Todd AllenFrom:Journal of Chemistry (Vol. 2015) Peer-Reviewed

  Annual 20154,754 words Report 1530LThe mechanisms of oxygen stoichiometry variation in U[O.sub.2] at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited...

• Theoretical study on electronic structures and phosphorescence properties of four tris-cyclometalated iridium(III) complexes.

  Authors:Deming Han, Hongguang Li, Xiaohong Shang, Gang Zhang, and Lihui ZhaoFrom:Canadian Journal of Chemistry (Vol. 91, Issue 12) Peer-Reviewed

  Dec. 20134,787 words Article 1870LThe geometry structures, electronic structures, absorption, and phosphorescence properties of four tris-cyclometalated iridium(III) complexes Ir[L.sub.3], that is, 1 (L = 2-(4,6-difluorophenyl)pyridinato,N,[C.sup.2]), 2...

• Synthesis, Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study

  Authors:Omar bin Shawkataly, Chin-Ping Goh, Abu Tariq, Imthyaz Ahmad Khan, Hoong-Kun Fun, and Mohd Mustaqim RosliFrom:PLoS ONE (Vol. 10, Issue 3) Peer-Reviewed

  Mar. 23, 20154,951 words Article 1450LA series of complexes of the type LAuCl where L = tris(p-tolylarsane), tris(m-tolylarsane), bis(diphenylarsano)ethane, and tris(naphthyl)arsane have been synthesized. All of the new complexes, 1-4, have been fully...

• Involving high school students in computational physics university research: Theory calculations of toluene adsorbed on graphene

  Authors:Jonas Ericsson, Teodor Husmark, Christoffer Mathiesen, Benjamin Sepahvand, Oyvind Borck, Linda Gunnarsson, et al.From:PLoS ONE (Vol. 11, Issue 8) Peer-Reviewed

  Aug. 9, 20165,370 words Report 1480LTo increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers...

• Ground state properties and nonadiabatic dynamical studies of lead chalcogenide core/shell quantum dots

  Authors:Patrick K. Tamukong and Svetlana KilinaFrom:Proceedings of the North Dakota Academy of Science (Vol. 70) Peer-Reviewed

  Apr. 2016239 words Author abstract, Bri... Core/shell quantum dots (QDs) have attracted much interest among experimentalists and theoreticians in recent years due to their unique characteristics (e.g., in reducing or eliminating fluorescence quenching as well as...

• Synthesis, DFT Study and the Eschenmoser Sulfide Contraction of 1,2,3,4-tetrahydropyrimidine Derivatives

  From:Journal of the Chemical Society of Pakistan (Vol. 39, Issue 2) Peer-Reviewed

  Apr. 30, 20173,146 words Report 1270LByline: Esvet Akbas, Ahmet Erdogan, Erdem Ergan, Mehmet Gulcan and Adem Ruzgar Summary: 5-Substituebenzoyl-4-aryl-6-substituephenyl-1,2,3,4-tetrahydro-2-(thioxo, oxo and imino) pyrimidines (4a-d) were synthesized via...

• Surface-enhanced Raman spectroscopy and density functional theory study of thymine-1-acetic acid interaction with silver nanoparticles.

  Authors:Scott G. Harroun, Yaoting Zhang, Yu-Syuan Lin, and Huan-Tsung ChangFrom:Canadian Journal of Chemistry (Vol. 100, Issue 1) Peer-Reviewed

  Jan. 20225,063 words Report 1690LThymine-1-acetic acid (TAA) is a modified nucleobase often used to add thymine functionality to materials. This study reports the Raman band assignments for TAA by comparing its experimental and density functional theory...

• A computational investigation into the catalytic activity of a diselenolene sulfite oxidase biomimetic complex

  Author:Eric A.C. BushnellFrom:Canadian Journal of Chemistry (Vol. 94, Issue 12) Peer-Reviewed

  Dec. 20165,580 words Report 1780LAbstract: Molybdenum is the only 4d metal found in almost all life. One such molybdenum-containing enzyme is sulfite oxidase, which also contains the dithiolene-molybdopterin ligand. Sulfite oxidase is essential in the...

• Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

  Author:A.B.P. LeverFrom:Canadian Journal of Chemistry (Vol. 87, Issue 10) Peer-Reviewed

  Oct. 20095,221 words Report Density functional theory and the polarized continuum model are used to derive the electronic structures of some open-shell, bis(bipyridine)ruthenium complexes bound to noninnocent quinonoid or thiolosulfinato ligands...