Off‐center gaussian functions: applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions (Englisch)
- Neue Suche nach: Melicherčík, Miroslav
- Neue Suche nach: Suchá, Denisa
- Neue Suche nach: Neogrády, Pavel
- Neue Suche nach: Pitoňák, Michal
- Neue Suche nach: Melicherčík, Miroslav
- Neue Suche nach: Suchá, Denisa
- Neue Suche nach: Neogrády, Pavel
- Neue Suche nach: Pitoňák, Michal
In:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
;
118
, 14
;
NA
;
2018
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:Off‐center gaussian functions: applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions
-
Beteiligte:Melicherčík, Miroslav ( Autor:in ) / Suchá, Denisa ( Autor:in ) / Neogrády, Pavel ( Autor:in ) / Pitoňák, Michal ( Autor:in )
-
Erschienen in:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY ; 118, 14 ; NA
-
Verlag:
- Neue Suche nach: John Wiley & Sons, Ltd
-
Erscheinungsdatum:01.01.2018
-
Format / Umfang:NA
-
ISSN:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Print
-
Sprache:Englisch
- Neue Suche nach: 541.28
- Weitere Informationen zu Dewey Decimal Classification
-
Klassifikation:
DDC: 541.28 -
Datenquelle:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Inhaltsverzeichnis – Band 118, Ausgabe 14
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
-
Dispersion corrected interaction of polar and nonpolar fluids confined within carbon nanotubes: density functional theoretical analysis using grimme's d3 schemeSahu, Pooja / Ali, Sk. Musharaf et al. | 2018
-
Issue information| 2018
-
Study of hydrogen bond dynamics in nylon 6 crystals using ir spectroscopy and molecular dynamics focusing on the differences between α and γ crystal formsBrela, Mateusz Z. / Wójcik, Marek J. / Boczar, Marek / Onishi, Erika / Sato, Harumi / Nakajima, Takahito / Ozaki, Yukihiro et al. | 2018
-
Reaction mechanism and modeling study for the oxidation by so2 of o‐xylene and p‐xylene in claus processSinha, Sourab / Raj, Abhijeet et al. | 2018
-
Spatially resolved characterization of electron localization and delocalization in molecules: extending the kohn‐resta approachAstakhov, Andrey A. / Tsirelson, Vladimir G. et al. | 2018
-
Relativistic effects on inversion barriers of pyramidal group 15 hydridesSantiago, Régis T. / Haiduke, Roberto L. A. et al. | 2018
-
Single‐ and double‐electron reductions of co2 by using superalkalis: an ab initio studySrivastava, Ambrish Kumar et al. | 2018
-
Exploring the catalytic efficiency of x‐doped (x=b, n, p) graphene in oxygen reduction reaction: influence of solvent and border effectsAguilar‐Galindo, Fernando / Ocón, Pilar / Poyato, José Manuel L. et al. | 2018
-
Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinementChandra, Reet / Dutta, Bibhas / Saha, Jayanta K. / Bhattacharyya, Sukhamoy / Mukherjee, Tapan K. et al. | 2018
-
Information‐entropic measures in free and confined hydrogen atomMukherjee, Neetik / Roy, Amlan K. et al. | 2018
-
The liu‐parr power series expansion of the pauli kinetic energy functional with the incorporation of shell‐inducing traits: atomsLudeña, Eduardo V. / Salazar, Edison X. / Cornejo, Mauricio H. / Arroyo, Darío E. / Karasiev, Valentin V. et al. | 2018
-
Lower scaling approximation to eom‐ccsd: a critical assessment of the ionization problemDutta, Achintya Kumar / Vaval, Nayana / Pal, Sourav et al. | 2018
-
Fixation of nitrous oxide (n2o) by 1, 4, 2, 5‐diazadiborinine: a dft studyGhara, Manas / Chattaraj, Pratim K. et al. | 2018
-
Off‐center gaussian functions: applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactionsMelicherčík, Miroslav / Suchá, Denisa / Neogrády, Pavel / Pitoňák, Michal et al. | 2018
-
Thermodynamic properties of diatomic molecule systems under so(2,1)‐anharmonic eckart potentialValencia‐Ortega, Gabriel / Arias‐Hernandez, Luis‐Antonio et al. | 2018
-
Mechanistic study on gold(i)‐catalyzed crosscoupling of diazo compounds: a dft studyLi, Yan / Tian, Ruixue / Liang, Changhai et al. | 2018
-
Cover image, volume 118, issue 14| 2018
-
An orbital localization criterion based on the topological analysis of the electron localization function at correlated levelAlcoba, Diego R. / Oña, Ofelia B. / Torre, Alicia / Lain, Luis / Tiznado, William et al. | 2018
-
Ritz variational method for the high‐lying nonautoionizing doubly excited 1,3fe states of two‐electron atomsDutta, Sayantan / Sil, Amar N. / Saha, Jayanta K. / Mukherjee, Tapan K. et al. | 2018
-
Water adsorption on the surface of ni‐ and co‐based layer‐structured cathode materials for lithium‐ion batteriesKim, Yongseon et al. | 2018
-
A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher criegee intermediatesSarrami, Farzaneh / Mackenzie‐Rae, Felix A. / Karton, Amir et al. | 2018
-
Fine structure in the hydrogen atom boxed in a spherical impenetrable cavityRojas, R. A. / Aquino, N. / Flores‐Riveros, A. et al. | 2018