Large-scale computations in chemistry: a bird's eye view of a vibrant field
AV Akimov, OV Prezhdo - Chemical reviews, 2015 - ACS Publications
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
Metal-organic complexes-towards promising organic thermoelectric materials
Y Sun, W Xu, C Di, D Zhu - Synthetic Metals, 2017 - Elsevier
Recent research progress has drawn the attention to thermoelectric (TE) property of Poly (M-
ett)(M= metal, ett= ethylenetetrathiolate), which provides the best performance of n-type …
ett)(M= metal, ett= ethylenetetrathiolate), which provides the best performance of n-type …
Dichroic Palladium Dithiolate Coordination Polymers
AS Sergeenko, D Paripovic… - Crystal Growth & …, 2023 - ACS Publications
An isomorphous series of coordination polymers with the general formula M (H2O) 4 [Pd (iso-
maleonitriledithiolate) 2]· 2H2O (M= Mn, Co, Zn) was structurally characterized. They exhibit …
maleonitriledithiolate) 2]· 2H2O (M= Mn, Co, Zn) was structurally characterized. They exhibit …
On the path to gold: Monoanionic Au bisdithiolate complexes with antimicrobial and antitumor activities
The emergence of resistance to antimicrobial and anticancer drugs poses severe threats to
public health worldwide, highlighting the need for more efficient treatments. Here, four …
public health worldwide, highlighting the need for more efficient treatments. Here, four …
Spin-ladder behaviour in molecular materials
Spin-ladders are quantum magnetic systems at the crossroads between one and two
dimensions that have attracted increasing interest during the last decades due to unique …
dimensions that have attracted increasing interest during the last decades due to unique …
Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents
Y Kiyota, IR Jeon, O Jeannin, M Beau… - Physical Chemistry …, 2019 - pubs.rsc.org
A 1: 1 metallic charge-transfer salt is obtained by cosublimation of (Z, E)-(SMe) 2Me2TTF
and TCNQ. X-ray diffraction studies confirm the formation of segregated stacks comprising …
and TCNQ. X-ray diffraction studies confirm the formation of segregated stacks comprising …
Acceptor-donor-acceptor π-extended systems based on α-dithiophenetetrathiafulvalene (α-DT-TTF): Facile synthesis and photoconductivity studies
Abstract π-Extended derivatives of the electron donor (D) α-dithiophenetetrathiafulvalene (α-
DT-TTF) were prepared for the first time. The compounds consisting of α-DT-TTF covalently …
DT-TTF) were prepared for the first time. The compounds consisting of α-DT-TTF covalently …
Correlating conduction properties with the molecular symmetry: segregation of Z and E isomers in the charge-assisted, halogen-bonded cocrystal [(Z, E)-Me 2 I 2 TTF] …
O Jeannin, E Canadell, P Auban-Senzier… - Chemical …, 2016 - pubs.rsc.org
The Z and E isomers of the iodinated TTF derivative (Z, E)-Me2I2-TTF co-crystallize in a
mixed-valence salt with Br− anions, and are segregated into Z and E stacks, each of them …
mixed-valence salt with Br− anions, and are segregated into Z and E stacks, each of them …
Multi-Triplon Excitations of Hubbard Ladders with Site-Dependent Potentials
N Maeshima, K Hino - Journal of the Physical Society of Japan, 2024 - journals.jps.jp
We study low-lying spin-singlet excitations of two-leg Hubbard ladders with site-dependent
potentials. Using general formulas of the charge disproportionation induced by the site …
potentials. Using general formulas of the charge disproportionation induced by the site …
Analysis of self-consistent extended Hückel theory (SC-EHT): A new look at the old method
AV Akimov, OV Prezhdo - Journal of Mathematical Chemistry, 2015 - Springer
We present an extensive analysis of the self-consistent extended Hückel theory (SC-EHT)
and discuss the possibilities of constructing accurate and efficient semiempirical methods on …
and discuss the possibilities of constructing accurate and efficient semiempirical methods on …