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pro vyhledávání: '"Stephen K. Wolff"'
Autor:
Mark A. Spackman, Dylan Jayatilaka, Stephen K. Wolff, Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon, Daniel J. Grimwood
Publikováno v:
Journal of Applied Crystallography
CrystalExplorer is a native cross-platform program for the visualization and investigation of molecular crystal structures.
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of vis
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of vis
Publikováno v:
Theoretical Chemistry Accounts, 119(1-3), 245-263. Springer New York
Nicu, V P, Neugebauer, J, Wolff, S K & Baerends, E J 2008, ' A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa-and hepta-helicenes ', Theoretical Chemistry Accounts, vol. 119, no. 1-3, pp. 245-263 . https://doi.org/10.1007/s00214-006-0234-x, https://doi.org/10.1007/s00214-006-0234-x
Nicu, V P, Neugebauer, J, Wolff, S K & Baerends, E J 2008, ' A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa-and hepta-helicenes ', Theoretical Chemistry Accounts, vol. 119, no. 1-3, pp. 245-263 . https://doi.org/10.1007/s00214-006-0234-x, https://doi.org/10.1007/s00214-006-0234-x
We describe the implementation of the rotational strengths for vibrational circular dichroism (VCD) in the Slater-type orbital based Amsterdam Density Functional (ADF) package. We show that our implementation, which makes use of analytical derivative
Publikováno v:
Theoretical Chemistry Accounts. 119:275-290
Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. The eigenstates of these operators come in pairs, and can be considered as bonding, anti-bonding and lone-pair orbitals. The form of these operators is
Autor:
Stephen K. Wolff
Publikováno v:
International Journal of Quantum Chemistry. 104:645-659
Recently, analytical second derivatives with respect to nuclear coordinates have been implemented in the Amsterdam density functional (ADF) package. This article presents the detailed formalism of that implementation. Calculations on small molecules
Publikováno v:
The Journal of Physical Chemistry A. 104:8244-8255
In this and a subsequent article, the range of application for relativistic density functional theory (DFT) is extended to the calculation of nuclear magnetic resonance (NMR) shieldings and chemical shifts in diamagnetic actinide compounds. In the gi
Autor:
Simon L. Marshall, Stephen K. Wolff
Publikováno v:
Electrochimica Acta. 43:405-415
The current distribution in electrochemical cells consisting of resistive parallel rectangular plates is determined by evaluating the appropriate analytical solution of Laplace's equation within the electrodes and electrolyte. Boundary conditions cor
Publikováno v:
The Journal of Chemical Physics. 103:4562-4571
Spin–orbit interaction plays a significant role in determining the magnetic density in some transition metal complexes. We present a new ab initio technique, based on an extension of unrestricted Hartree–Fock theory, which includes nonperturbativ
Publikováno v:
Modeling NMR Chemical Shifts ISBN: 9780841236226
Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment
Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::148ff5416d0ad3176318ba83fb508eae
https://doi.org/10.1021/bk-1999-0732.ch007
https://doi.org/10.1021/bk-1999-0732.ch007
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 62:s90-s90
Autor:
JULIO C. FACELLI, ANGEL C. DE DIOS, Cynthia J. Jameson, Isao Ando, Shigeki Kuroki, Hiromichi Kurosu, Masahito Uchida, Takeshi Yamanobe, Christina M. Szabo, Lori K. Sanders, William Arnold, Joshua S. Grimley, Nathalie Godbout, Michael T. McMahon, Benjamin Moreno, Eric Oldfield, John B. Nicholas, James F. Haw, M. B. Ferraro, M. C. Caputo, C. Ridruejo, Ulrich Sternberg, Wolfram Prieß, Georg Schreckenbach, Stephen K. Wolff, Tom Ziegler, Peter B. Karadakov, Graham A. Webb, James A. England, S. Kuroki, K. Yamauchi, S. Ando, A. Shoji, T. Ozaki, Kouji Fukuyama, Minoru Sakurai, Mitsuhito Wada, Hirohiko Houjou, Naoki Asakawa, Yoshio Inoue, Jian Zhi Hu, Mark S. Solum, Ronald J. Pugmire, David M. Grant, Yufeng Wei, Ann E. McDermott, Annick Dejaegere, Richard A. Bryce, David A. Case, Ned H. Martin, Noah W. Allen, Everett K. Minga, Sal T. Ingrassia, Justin D. Brown, Jennifer L. Roach, Ann E. Walling, M. Bühl, E. A. Moore, N. J. Clayden, Myrlene Gee, Roderick E. Wasylishen, Marc Henry, J. A. Tossell, Todd M. Alam, A. Keith Jameson, Rex E. Gerald, Hyung-Mi Lim, Pavel