Enhancing Transition Dipole Moments of Heterocyclic Semiconductors via Rational Nitrogen‐Substitution for Sensitive Near Infrared Detection
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
DOI: 10.1002/adma.202201600
Abstract: Designing ultrastrong near‐infrared (NIR) absorbing organic semiconductors is a critical prerequisite for sensitive NIR thin film organic photodetectors (OPDs), especially in the region of beyond 900 nm, where the absorption coefficient of commercial single crystalline… read more here.
Keywords: enhancing transition; transition dipole; near infrared; dipole moments ... See more keywords
Electric dipole moments from colour-octet scalars
Sign Up to like & getrecommendations! Published in 2022 at "Journal of High Energy Physics"
DOI: 10.1007/jhep04(2022)077
Abstract: Abstract We present the contributions to electric dipole moments (EDMs) induced by the Yukawa couplings of an additional electroweak doublet of colour-octet scalars. The full set of one-loop diagrams and the enhanced higher-order effects from… read more here.
Keywords: colour octet; dipole moments; electric dipole; moments colour ... See more keywords
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05074-2
Abstract: The work is devoted to computer studies of the structural and physical properties of such self-organizing structures as peptide nanotubes (PNT) based on diphenylalanine (FF) dipeptide with different initial isomers of the left (L-FF) and… read more here.
Keywords: water molecules; analysis; molecular modelling; modelling computational ... See more keywords
Determinations of Dipole Moments for Liquid–Liquid Extraction Reagents
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Solution Chemistry"
DOI: 10.1007/s10953-018-0787-z
Abstract: A liquid capacitance cell was developed, tested, and utilized to accurately measure dielectric constants of polar molecules. Coupled with additional measurements of the refractive index, dipole moments of three different extraction reagents were determined. The… read more here.
Keywords: dipole moments; extraction; determinations dipole; extraction reagents ... See more keywords
The effects of substituent position and orientation on the structures and dipole moments of the cyanocyclohexanes using density functional theory calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112622
Abstract: Abstract The effects of position and orientation (axial/equatorial) on the structures and dipole moments of all possible cyano-substituted cyclohexanes were examined using B3LYP/6-311++G**. All optimized molecules exhibited the chair conformation; molecules exhibiting dipole moments ≥6.00… read more here.
Keywords: dipole moments; position orientation; structures dipole; substituent position ... See more keywords
Solvation, rotational dynamics, photophysical properties study of aromatic asymmetric di-ketones: An experimental and theoretical approach
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116456
Abstract: Abstract In this article we have investigated the solvation, rotational dynamics and photo physics of diketone derivatives DK-2 and DK-3 in alcohols and alkanes at room temperature through both a time-resolved fluorescence depolarization technique and… read more here.
Keywords: solvatochromic shift; dynamics photophysical; rotational dynamics; dipole moments ... See more keywords
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01111
Abstract: This work presents a series of highly accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, and extensive comparisons with experimental values. Indeed, we have computed… read more here.
Keywords: dipole moments; excited state; oscillator strengths; small molecules ... See more keywords
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01228
Abstract: Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction quality determined for small compounds, we benchmark the performances of several single-reference wave function methods [CC2, CCSD, CC3, CCSDT, ADC(2),… read more here.
Keywords: state; dipole moments; excited state; oscillator strengths ... See more keywords
Automated Active Space Selection with Dipole Moments.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01128
Abstract: Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and… read more here.
Keywords: active space; space; space selection; dipole moments ... See more keywords
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00181
Abstract: In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow for accurately predicting the properties of chemical systems, circumventing… read more here.
Keywords: dipole moments; energies forces; predicting energies; physnet neural ... See more keywords
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00242
Abstract: An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of… read more here.
Keywords: dipole moments; transition dipole; response; transition ... See more keywords