Simulating the nanomechanical response of cyclooctatetraene molecules on a graphene device [PDF]
, 2018 We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations.
Cohen, Marvin L. +2 more
core +3 more sources
Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing
FEBS Letters, EarlyView.Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley +1 more source
A new ambipolar copolymer for organic electronics
Journal of Information Display, 2018 The 5-(heptadecan-9-yl)dithieno[3,2-b:2′,3′-d]pyridine (NET) structure was designed as a new donor unit for copolymer synthesis. Benzothiadiazole (BT) was used as the electron acceptor unit.
Xinwei Wu +3 more
doaj +1 more source
Ergo: An open-source program for linear-scaling electronic structure calculations
SoftwareX, 2018 Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets. The program uses algorithms for which the computational cost increases linearly with system size for ...
Elias Rudberg +3 more
doaj +1 more source
Strengthening gold-gold bonds by complexing gold clusters with noble gases
, 2015 We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond: from GGA, through
Ghiringhelli, Luca M. +1 more
core +1 more source
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding [PDF]
The Journal of Chemical Physics, 2012 In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)10.1063/1.3212883] as special cases.
Höfener, Sebastian +2 more
openaire +2 more sources
Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation
FEBS Letters, EarlyView.Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe +3 more
wiley +1 more source
Density-functional calculations of molecular electron affinities
Journal of the Brazilian Chemical Society, 1999 Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ).
Takahata Yuji, Chong Delano P.
doaj
Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
Journal of Saudi Chemical Society, 2016 The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi +3 more
doaj +1 more source
Exploring Regio- and Stereoselectivity in [3+2] Cycloaddition: Molecular Electron Density Theory Approach for Novel Spirooxindole-Based Benzimidazole with Pyridine Spacer [PDF]
, 2023 Saeed Alshahrani +4 more
openalex +1 more source