CrystEngComm

Journal: CrystEngComm

Publisher

Royal Society of Chemistry

ISSN

1466-8033

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Publications1 - 10 of 27

Crystal engineering by eliminating weak hydrogen bonding sites in phenolic polyene nonlinear optical crystals
Kwon, O-Pil; Jazbinsek, Mojca; Yun, Hoseop; et al. (2009)
CrystEngComm
Acentric nonlinear optical N-benzyl stilbazolium crystals with high environmental stability and enhanced molecular nonlinearity in solid state
Kim, Pil-Joo; Jeong, Jae-Hyeok; Jazbinsek, Mojca; et al. (2011)
CrystEngComm
Naphthalene crystal shape prediction from molecular dynamics simulations
Bjelobrk, Zoran; Piaggi, Pablo M.; Weber, Thilo; et al. (2019)
CrystEngComm
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys., 2015, 142, 144113]. To bring the crystal growth within the timescale of a molecular dynamics simulation we applied well-tempered metadynamics with a spatially constrained collective variable, which focuses the sampling on the growing layer. We estimated that the resulting steady state crystal shape corresponds to a rhombic prism, which is in line with experiments. Further, we observed that at the investigated supersaturations, the {00[1 with combining macron]} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1[1 with combining macron]0} and {20[1 with combining macron]} grow new layers with a one step two dimensional nucleation mechanism.
Mesoporous ZSM-22 zeolite obtained by desilication
Verboekend, Danny; Chabaneix, Andre M.; Thomas, Karine; et al. (2011)
CrystEngComm
Co-crystal structure selection of nonlinear optical analogue polyenes
Choi, Eun-Young; Jazbinsek, Mojca; Lee, Seung-Heon; et al. (2012)
CrystEngComm
Crystal and co-crystal
Dunitz, Jack D. (2003)
CrystEngComm
Formation of intermediate solid solutions in the quaternary exchange system Cu(In,Ga)(S,Se)(2)-2Cd(S,Se)
Romanyuk, Yaroslav; Marushko, Larysa P.; Piskach, Lyudmyla V.; et al. (2013)
CrystEngComm
Fundamentals of nanocrystal formation
Garnweitner, Georg; Gebauer, Denis; Niederberger, Markus (2015)
CrystEngComm
Structure analysis of a BEC-type germanosilicate zeolite including the location of the flexible organic cations in the channels
Smeets, S.; Koch, L.; Mascello, N.; et al. (2015)
CrystEngComm
Assembly of a hierarchical zeolite-silica composite by spray drying
Majano, Gerardo; Restuccia, Alberto; Santiago, Marta; et al. (2012)
CrystEngComm

Publications1 - 10 of 27

Journal: CrystEngComm

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