Acta Crystallographica Section E: Crystallographic Communications, 2018 The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported.
Dian Alwani Zainuri +2 more
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The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal
Molecules, 2022 [PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy.
Rafał Wysokiński +4 more
doaj +1 more source
Calculation of the free energy of crystalline solids [PDF]
, 2013 The prediction of the packing of molecules into crystalline phases is a key step in understanding the properties of solids. Of particular interest is the phenomenon of polymorphism, which refers to the ability of one compound to form crystals with ...
Vasileiadis, Manolis
core +1 more source
Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures [PDF]
, 2013 Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models.
Acquaviva*, Andrea +11 more
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Topology of molecular electron density and electrostatic potential with DAMQT [PDF]
, 2017 A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported. Evaluation of electron density, electrostatic potential and their first and second derivatives within DAM ...
Lopez, R (via Mendeley Data)
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Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization
Molecules, 2017 Heterodimers are constructed containing imidazolium and its halogen-substituted derivatives as Lewis acid. N in its sp3, sp2 and sp hybridizations is taken as the electron-donating base.
Steve Scheiner
doaj +1 more source
Fluorescence Sensing of Caffeine in Tea Beverages with 3,5-diaminobenzoic Acid
Sensors, 2020 A rapid, selective and sensitive method for the detection of caffeine in tea infusion and tea beverages are proposed by using 3,5-diaminobenzoic acid as a fluorescent probe.
Chenxu Du +4 more
doaj +1 more source
Molecular electrostatic potential of a–e. [PDF]
, 2014 Molecular electrostatic potential of a–e.
Xiao-Hui Xiong (534993) +4 more
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A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System [PDF]
, 2023 We introduce a simple cutoff-based method for precise electrostatic energy calculations in molecular dynamics (MD) simulations of point particle systems.
Kei, Moritsugu +3 more
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Molecular electrostatic potential (MEP) map of each anthocyanidin illustrated using VMD. [PDF]
, 2023 Molecular electrostatic potential (MEP) map of each anthocyanidin illustrated using VMD.
Daru Seto Bagus Anugrah (16618184) +3 more
core +1 more source