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For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling.
Instructions for Authors - Helvetica Chimica Acta
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The journal Helvetica Chimica Acta (Helvetica) publishes original and significant ... Tetrahedron. Tetrahedron Lett. Theor. Chim. Acta. Top. Curr. Chem.
Orbitals that minimize the variance | SpringerLink
https://link.springer.com/article/10.1007/BF00527674
Pauli G, Kleindienst H (1984) Theor Chim Acta 64:481. Google Scholar 20. Matcha RL, Daiker KC (1974) J Math Phys 15:114. Google Scholar 21. Steinborn EO, Filter E (1975) Theor Chim Acta 38:261. Google Scholar Download references
Orbitals that minimize the variance | SpringerLink
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Pauli G, Kleindienst H (1984) Theor Chim Acta 64:481. Google Scholar 20. Matcha RL, Daiker KC (1974) J Math Phys 15:114. Google Scholar 21. Steinborn EO, Filter E (1975) Theor Chim Acta 38:261. Google Scholar Download references
Theoretica chimica acta Impact Factor | Abbreviation | ISSN
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Theoretica chimica acta. Abbreviation: Theor Chim Acta. ISSN: 0040-5744 (Print) 0040-5744 (Linking). Impact Factor. No impact factor infomation for this ...
Theoretica chimica acta. - WorldCat
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Genre/Form: Periodical Internet resource. Electronic journals. Periodicals Périodiques. Additional Physical Format: Online version: Theoretica chimica acta
The influence of polarization functions on molecular ...
https://link.springer.com/article/10.1007/BF00533485
Polarization functions are added in two steps to a split-valence extended gaussian basis set: d-type gaussians on the first row atoms C. N, O and F and p-type gaussians on hydrogen. The same d-exponent of 0.8 is found to be satisfactory for these four atoms and the hydrogen p-exponent of 1.1 is adequate in their hydrides. The energy lowering due to d functions is found to depend on …
r 12-Dependent terms in the wave function as closed sums ...
https://link.springer.com/article/10.1007/BF00527669
The ansatz Ψ= (1+1/2r12)Φ+χ with Φ the bare nuclear (or screened nuclear) wave function and χ expanded in products of one-electron functions is explored for second-order perturbation theory and for variational calculations of the ground state of Helium-like ions.The energy increments E l (2) corresponding to the partial wave expansion of χ go asymptotically as l−8, while …
An improved algorithm for reaction path following: The ...
https://aip.scitation.org/doi/10.1063/1.456010
31.08.1998 · A new algorithm is presented for obtaining points on a steepest descent path from the transition state of the reactants and products. In mass‐weighted coordinates, this path corresponds to the intrinsic reaction coordinate. Points on the reaction path are found by constrained optimizations involving all internal degrees of freedom of the molecule.
Generalization of the Colle–Salvetti correlation energy ...
https://aip.scitation.org/doi/10.1063/1.459553
04.06.1998 · The Colle–Salvetti method for calculating the correlation energy [Theor. Chim. Acta 37, 329 (1975)] is generalized to treat cases in which the reference function not a Hartree–Fock one, but a many‐determinant wave function. Through calculations on atoms and diatomic molecules it is shown that this generalized approach gives the ‘‘experimental,’’ non‐relativistic …
Theoretical Chemistry Accounts - Wikipedia
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It was founded in 1962 as Theoretica Chimica Acta. The publisher is Springer Berlin Heidelberg. The impact factor of this journal is 2.233 (2014).
Theoretica Chimica Acta - ResearchGate
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Theoretica Chimica Acta (Theor Chim Acta). Publisher: Springer Verlag. Additional details. Other titles, Theoretica chimica acta. Print ISSN, 0040-5744.
Theoretical Chemistry Accounts | Volumes and issues
link.springer.com › journal › 214
Volume 117 January - May 2007. May 2007, issue 5-6. Theoretical and Computational Chemistry in Italy. April 2007, issue 4. March 2007, issue 3. February 2007, issue 2. Special Issue: ECCC10.
Energy-adjustedab initio pseudopotentials for the second and ...
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Dolg M, Stoll H, Savin A, Preuss H (1989) Theor Chim Acta 75:173. Google Scholar 14. Dolg M, Stoll H, Preuss H (1989) J Chem Phys 90:1730. Google Scholar 15. Schwerdtfeger P, Dolg M, Schwarz WHE, Bowmaker GA, Boyd PWD (1989) J Chem Phys 91:1762. Google Scholar 16.
Theoretical Chemistry Accounts | Home
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27.12.2021 · For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling. The journal continues to be a premier forum both for fundamental studies as well as applications.
Analytica Chimica Acta - Journals | Elsevier
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An International Journal Devoted to All Branches of Analytical Chemistry ... This is a Transformative Journal. ... Analytica Chimica Acta has an open access mirror ...
Revealing Molecular Electronic Structure via Analysis of ...
www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB201709252
Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (5): 503-513. doi: 10.3866/PKU.WHXB201709252. Special Issue: Special issue for Chemical Concepts from Density Functional Theory • ARTICLE • Previous Articles Next Articles
Theoretica chimica acta Abbreviation | ISSN
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Theoretica chimica acta Abbreviation. Abbreviation: Theor Chim Acta ... Physical review letters · Acta physiologica Scandinavica · ALTEX · Scientia Sinica.
Theoretical Chemistry Accounts | Home
www.springer.com › journal › 214
Dec 27, 2021 · For more than 50 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling. The journal continues to be a premier forum both for fundamental studies as well as applications.
Helvetica Chimica Acta - Wiley Online Library
https://onlinelibrary.wiley.com/journal/15222675
23.12.2021 · Helvetica Chimica Acta. Helvetica Chimica Acta publishes high-quality research from all fields of chemical sciences in monthly issues. Research Articles, Reviews and Perspectives are welcome. Since the relaunch in 2017, Helvetica has been published in …
Electronic Excitation and 1r-Electron Interaction in Borazine
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theory is presently so high, a problem such as the planarity of borazine is most effectively attacked from this point of view. We have optimized the geometry of borazine using the valence dou-ble-r6-31G basis set and find an unambiguous D3h symmetry for the ground state having a total energy of -241.06923 au. The
The automated solution of second quantization equations with ...
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The terms in the resulting expressions are then transformed into a canonical form so that all equivalent terms can be combined. Finally, the equations are compiled into a simple representation which can be rapidly interpreted by a Fortran program. This symbol manipulator has been applied to open-shell coupled cluster theory.
Theor. Chim. Acta - ScienceOpen
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Theor. Chim. Acta. Author(s): F Plasser, M. Barbatti, AJA Aquino, H Lischka. Publication date: 1977. Read this article at. ScienceOpenPublisher. Bookmark.
Structure and properties of nonclassical polymers | SpringerLink
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Tyutyulkov N, Schuster P, Polansky OE (1983) Theor Chim Acta 63:291. Google Scholar 2. Tyutyulkov N, Polansky OE, Schuster P, Karabunarliev S, Ivanov CI (1985) Theor Chim Acta 67:211. Google Scholar 3. Dewar NJ (1969) The MO theory of organic chemistry. McGraw-Hill, New York. Google Scholar 4.
Theoretical Chemistry Accounts | Volumes and issues
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Volume 117 January - May 2007. May 2007, issue 5-6. Theoretical and Computational Chemistry in Italy. April 2007, issue 4. March 2007, issue 3. February 2007, issue 2. Special Issue: ECCC10.
Bonded-atom fragments for describing molecular charge ...
https://link.springer.com/article/10.1007/BF00549096
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom …