Zobrazeno 1 - 10
of 47
pro vyhledávání: '"S. Kadantsev"'
Publikováno v:
The Journal of Physical Chemistry Letters. 4:3056-3061
The charge equilibration (QEq) method has been parametrized to reproduce the ab-initio-derived electrostatic potential in a large and diverse training set of 543 metal organic frameworks (MOFs) containing the most popular Zn, Cu, and V structural bui
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a025d3d572b7aa692643463dfb8c639
https://doi.org/10.1021/jz401479k
https://doi.org/10.1021/jz401479k
Publikováno v:
Journal of chemical theory and computation. 6(5)
We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc42d416d0b48c339775d133fc627edb
https://pubmed.ncbi.nlm.nih.gov/26615697
https://pubmed.ncbi.nlm.nih.gov/26615697
First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids
Autor:
Eugene S. Kadantsev, Tom Ziegler
Publikováno v:
Magnetic Resonance in Chemistry. 48:S2-S10
The hyperfine A-tensor and Zeeman g-tensor parameterize the interaction of an ‘effective’ electron spin with the magnetic field due to the nuclear spin and the homogeneous external magnetic field, respectively. The A- and g-tensors are the quanti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f056ec2e67d191c154cfd5650bd21d69
https://doi.org/10.1002/mrc.2655
https://doi.org/10.1002/mrc.2655
Modeling Hydrogen Sulfide Adsorption on Mo-Edge MoS2 Surfaces under Solid Oxide Fuel Cell Conditions
Publikováno v:
The Journal of Physical Chemistry C. 113:193-203
We examine the degree to which sulfur-based fuel contaminants, such as hydrogen sulfide (H2S), can adsorb on the molybdenum sulfide-based anode of a solid oxide fuel cell (SOFC) under normal SOFC conditions. Our examination takes into account multipl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43b4ebb0cad9ae6170e24a0af443bfbe
https://doi.org/10.1021/jp711202q
https://doi.org/10.1021/jp711202q
Autor:
Eugene S. Kadantsev, Tom Ziegler
Publikováno v:
The Journal of Physical Chemistry A. 112:4521-4526
The A-tensor parameterizes the "hyperfine" interaction of an "effective" electronic spin with the magnetic field due to the nuclear spin as monitored in an electron paramagnetic resonance (EPR) experiment. In this account, we describe an implementati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b5a98f5837f9f0930c4be5ef5de045b
https://doi.org/10.1021/jp800494m
https://doi.org/10.1021/jp800494m
Publikováno v:
Molecular Physics, 105(19-22), 2583-2596. Taylor & Francis Ltd
Analytic energy gradients with respect to atomic coordinates for systems with translational invariance are formulated within the framework of Kohn–Sham Density Functional Theory. The energy gradients are implemented in the BAND program for periodic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::704f327f7595bc9e1f4220156df22c67
https://doi.org/10.1080/00268970701598063
https://doi.org/10.1080/00268970701598063
Publikováno v:
The Journal of Physical Chemistry C. 111:14457-14468
To gain insight into the degree by which sulfur-based contaminants poison the solid oxide fuel cell (SOFC) anode, we examine adsorption and dissociation of consecutive molecules of hydrogen sulfide on a nickel (111) surface. Preferred adsorption site
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::90adf449941c33d857234310e79104f5
https://doi.org/10.1021/jp072450k
https://doi.org/10.1021/jp072450k
Autor:
Eugene S. Kadantsev, Hartmut Schmider
Publikováno v:
International Journal of Quantum Chemistry. 108:1-14
The parity function (Schmider, J Chem Phys 1996, 105, 11134) is a projection of the spin-traced one-particle density matrix, which is strongly influenced by chemical bonding and its type. In this article, we apply the Parity Function to analyze chemi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::936d2fa6859ab49ab225e78f5885f99e
https://doi.org/10.1002/qua.21407
https://doi.org/10.1002/qua.21407
Autor:
Eugene S. Kadantsev
Publikováno v:
Lecture Notes in Nanoscale Science and Technology ISBN: 9783319028491
Molybdenum disulfide (MoS2) is a transition metal dichalcogenide which has been a subject of intense research mainly due to its catalytic properties. MoS2 is formed by two-dimensional (2D) graphene-like S–Mo–S layers held together by weak noncova
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f01000c058961d8a632c453466b2199
https://doi.org/10.1007/978-3-319-02850-7_2
https://doi.org/10.1007/978-3-319-02850-7_2
Autor:
Ilia Korobkov, Tomoko Aharen, Marika Kay, Tom K. Woo, Peter G. Boyd, Serge Desgreniers, Rebecca J. Holmberg, Muralee Murugesu, Eugene S. Kadantsev
Publikováno v:
Chemical communications (Cambridge, England). 50(40)
A cubic metal-organic framework with an unprecedented octanuclear secondary building unit (SBU) was isolated. The obtained SBU is composed of 8 Co(II) ions at each vertex, 6 μ4-OH groups at each face, and 12 cpt(-) ligands framing the metal core. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2624767357b6381a5c76bdd626d3402b
https://pubmed.ncbi.nlm.nih.gov/24162794
https://pubmed.ncbi.nlm.nih.gov/24162794