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Concept

Molecular design software

Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including:

Molecular graphics
interactive molecular drawing and conformational editing
building polymeric molecules, crystals, and solvated systems
partial charges development
geometry optimization
support for the different aspects of force field development

Comparison of software covering the major aspects of molecular design Notes and references See also

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Résumé

Molecular graphics
interactive molecular drawing and conformational editing
building polymeric molecules, crystals, and solvated systems
partial charges development
geometry optimization
support for the different aspects of force field development

Comparison of software covering the major aspects of molecular design Notes and references See also

Source officielle

À propos de ce résultat

Publications associées (28)

Publications associées

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Personnes associées (2)

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Unités associées (3)

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Concepts associés (18)

Concepts associés

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Cours associés (3)

Cours associés

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Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Emilie Baudat, Luca Cervini, Pascal Miéville, Adrien Georges Nicolai, Riccardo Petraglia, Giuseppe Sforazzini, Adam Antoni Sobczuk

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally connected to a π-conjugated bithiophene by both direct and aliphatic linker-assisted bonding. Upon exposure to 350 nm light, the trans azobenzene moiety isomerizes to its cis form, causing the bithiophene to assume a semiplanar anti conformation (extended π-conjugation). Exposure to 254 nm light promotes the isomerization of the azobenzene unit back to its initial extended trans conformation, thus forcing the bithiophene fragment to twist out of coplanarity (restricted π-conjugation). The molecular conformation of the bithiophene was characterized using steady-state UV-Vis and nuclear magnetic resonance spectroscopy, as well as ab initio computations. The proposed molecular design could be envisaged as a π-conjugation modulator, which has potential to be incorporated into extended linear π-systems, i.e. via the terminal alfa-thiophene positions, and used to tune their optical and electronic properties.

Royal Soc Chemistry2016

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Complexes luminescents de lanthanides avec des dérivés du cyclène comme briques pour l'ingénierie de sondes analytiques biomédicales

This work deals with the engineering of a new luminescent complex of lanthanide, able to be specifically grafted onto biological materials and to emit a characteristic light useful in quantifying the concentration of the target molecules. We have based our molecular design on TbL1, wich possesses a significant quantum yield in water pointing to an efficient intramolecular energy transfer. We have elaborated the synthesis of a ligand derived from L1 and named L3, by functionalizing one of the chromophoric groups into a moiety able to couple the luminescent sensor to biological materials. The synthesis of the complexes was then realized. The thermodynamic study of the ligands L1 and L3, and their terbium complexes in water was made to establish the distribution diagrams and to compare their behaviour, especially at neutral pH. In addition, EuL1 was also investigated and the complexation constants of TbL1, EuL1 and TbL3 in water showed that these molecules are thermodynamically stable in aqueous media. Characterization of EuL3 in the solid state by high resolution luminescence allowed us to determine the geometry of the coordination sphere of the Eu(III) ion, which possesses a distorded C4 symmetry. The detailed study of the Eu(III) ion transitions evidenced two different sites, possibly arising from an equilibrium induced by the competition between a water molecule and the carboxylate function. This interpretation is in line with the measured lifetimes of the Tb(III) and Eu(III) excited states and the calculation of the hydration number of the complexes in aqueous solution. The determination of the energy of the singlet state and triplet states of the ligand, as well as of the emitting levels of the Ln(III) ions in solution showed that their relative values are favorable for a good intramolecular energy transfer. The quantum yields of TbL3 and EuL3, which amount to 2.6 % and 1.4 %, respectively, are lower than those of the complexes with L1, denoting that the presence of the acid function increases losses in the energy transfer. However, these values remain sizeable enough for potential biomedical applications. The study of the intermolecular energy transfer from EuL1, EuL3 and TbL3 to the acceptor Cy5 has proved promising, and the resulting yields were 90 % for EuL1 and 80 % for the complexes with L3.

EPFL2004

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Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Nikita Drigo, Kun-Han Lin, Mohammad Khaja Nazeeruddin, Antonio Prlj

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved electroluminescence (trEL) and photoluminescence (trPL). We show that the dihedral angle between donor and acceptor strongly affects the oscillator strength of the charge transfer state alongside the singlet-triplet gap. The angular dependence of the singlet-triplet gap is calculated by time-dependent density functional theory (TD-DFT). A gap of 15 meV is calculated for the relaxed groundstate configuration of SBABz4 with a dihedral angle between the donor and acceptor moieties of 86 degrees. Surprisingly, an experimentally obtained energy gap of 72 +/- 5 meV can only be explained by torsion angles in the range of 70-75 degrees. Molecular dynamics (MD) simulations showed that SBABz4 evaporated at high temperature acquires a distribution of torsion angles, which immediately leads to the experimentally obtained energy gap. Moreover, the emitter orientation anisotropy in a host shows an 80% ratio of horizontally oriented dipoles, which is highly desirable for efficient light outcoupling. Understanding intramolecular donor-acceptor geometry in evaporated films is crucial for OLED applications, because it affects oscillator strength and TADF efficiency.

AMER CHEMICAL SOC2019

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Comparison of software for molecular mechanics modeling

This is a list of computer programs that are predominantly used for molecular mechanics calculations. See also *Car–Parrinello molecular dynamics *Comparison of force-field implement

Mécanique moléculaire

vignette|Physique à l'échelle moléculaire La mécanique moléculaire correspond à l'utilisation de la mécanique newtonienne pour modéliser la structure des systèmes moléculaires. L'approche de la mécani

Modélisation moléculaire

thumb|Animation d'un modèle compact d'ADN en forme B|327x327px|alt=Modèle de l'ADN en forme B La modélisation moléculaire est un ensemble de techniques pour modéliser ou simuler le comportement de mol

MSE-360: Polymer science + TP

Introduction à la physique des polymères et aux liens entre structures chimiques et propriétés macroscopiques, avec accent sur la morphologie et le comportement thermomécanique. Méthodes de mise en œuvre, fournissant les bases nécessaires à la sélection des polymères dans un contexte industriel.

PHYS-407: Frontiers in nanosciences

The students understand the relevant experimental and theoretical concepts of the nanoscale science. The course move from basic concepts like quantum size effects to hot fields such as spin transport for data storage applications (spintronics), carbon electronics, or nanocatalysis.

MSE-486: Organic electronic materials

This course will introduce students to the field of organic electronic materials. The goal of this course is to discuss the origin of electronic properties in organic materials, charge transport mechanisms, chemical synthesis, materials processing, and device fabrication.