Results 141 to 150 of about 2,313,045 (347)

Erratum to: Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation [PDF]

, 2013
Dmitry Lupyan, Yuriy A. Abramov, Woody Sherman   +2 more
openalex   +1 more source

Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

, 2003
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon ...
A. Banerjee, A.J. Cohen, A.V. Fokin, C.G. Duan, C.M. Hartwig, Chun-Gang Duan, D. Liu, E. Clementi, G.A. Parker, H.M. Lu, H.M. Lu, H.M. Lu, H.M. Lu, J. Liu, J. Liu, J. Liu, J. Liu, J. R. Hardy, Jianjun Liu, K. Komatsu, K.D. Ehrhardt, L.L. Boyer, M. Parrinello, M. Sepliarsky, M. Waldman, M. Waldman, M.I. Kay, M.L. Klein, M.L. Klein, P. Ravindran, P.J. Edwardson, P.W. Fowler, P.W. Fowler, R. W. Smith, R.G. Gordon, R.M. Lynden-bell, S. Rick, S. Sawada, T. Gohda, T. Gohda, W. Kinase, W. N. Mei, Wei-Guo Yin, Y.S. Kim   +43 more
core   +1 more source

Surfing the Color Map with Carbazole‐Appended Cyclometalated N‐Heterocyclic Carbene Pt Complexes and Their Application in Green Organic Light‐Emitting Devices

Advanced Optical Materials, EarlyView.
Complexes [PtII(Cbz‐C^C*bzim/im)(L^L)], bearing carbazole‐appended cyclometalated NHCs, show bright phosphorescence, peaking from the blue to the yellowish–green spectral range depending on the carbene, L^L, and doping concentration. Non‐doped OLEDs using 1A or 3A (L^L = acac or P^O2) reach the best performances (Von: 2.99 V, 2.55 V; Lmax: 39208, 25837 
Jorge Roy, Michele Forzatti, Antonio Martín, Irene Ara, Edoardo Stanzani, Sandra Jenatsch, Henk J. Bolink, Sara Fuertes, Daniel Tordera, Violeta Sicilia   +9 more
wiley   +1 more source

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

Chemical Physics Letters, 2008
Abstract We have explored the relationships between the reaction force F ( ξ ), the reaction force constant κ ( ξ ) and the projected force constants of the intramolecular proton transfer HO−N S → O N−SH along the intrinsic reaction coordinate ξ . The structural changes and energetics associated with the reaction are analyzed in terms of the three
Jaque Olmedo, Pablo César, Toro Labbé, Alejandro, Politzer, Peter, Geerlings, Paul   +3 more
openaire   +6 more sources

Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering

, 2000
The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations.
A.P.J. Jansen, Au, Au, Beck, Beckerle, Bengaard, Burghgraef, Burghgraef, Burghgraef, Burghgraef, Burghgraef, Capellini, Carré, Ceyer, Ehara, Fang, Fang, Fang, Gerdts, Gray, Hammerich, Hamza, Holmbad, Holmbad, Jansen, Jansen, Juurlink, Jäckle, Jäckle, Jäckle, Jäckle, Kratzer, Larsen, Lee, Lee, Lee, Liao, Light, Liu, Luntz, Luntz, Luntz, Luntz, Manthe, Manthe, Manthe, Manthe, Matzkies, Matzkies, Milot, R. Milot, Rettner, Rettner, Schoofs, Seets, Seets, Valden, Valden, Van Hook, Verhoef, Verhoef, Verhoef, Walker, Wilson, Worth, Worth, Yang   +66 more
core   +3 more sources

The Impact of Donor‐Orientation on the Emission Properties of Chlorinated Trityl Radicals

Advanced Optical Materials, EarlyView.
Chlorinated trityl radicals with electron‐donating groups enable efficient red emission for optoelectronics. Donor orientation and steric constraints regulate vibronic coupling, influencing luminescence. A novel trityl derivative with restricted donor alignment minimizes non‐radiative decay, enhancing quantum yield.
Mona E. Arnold, Robert Toews, Lars Schneider, Jonas Schmid, Miftahussurur Hamidi Putra, Michael Busch, Axel Groß, Felix Deschler, Andreas Köhn, Alexander J. C. Kuehne   +9 more
wiley   +1 more source

Unexpected reversal of the enantioselectivity using chiral quinolylmethyl- and acridininyloxazokines as ligands for asymmetric palladium-catalyzed allylic alkylation [PDF]

, 2000
New chiral quinolylmethyloxazolines and acridininyloxazolines were prepared and assessed in the enantioselective palladium-catalyzed allylic substitution of 1,3-diphenylprop-2-enyl acetate with dimethyl malonate.
Chelucci, Giorgio Adolfo, Pinna, Gérard Aimé, Saba, Antonio, Valenti, Raffaella   +3 more
core  

A First Principle Approach to Rescale the Dynamics of Simulated Coarse-Grained Macromolecular Liquids

, 2011
We present a detailed derivation and testing of our approach to rescale the dynamics of mesoscale simulations of coarse-grained polymer melts (I. Y. Lyubimov et al. J. Chem. Phys. \textbf{132}, 11876, 2010).
B. Dünweg, C. Catlett, D. A. McQuarrie, D. Frenkel, D. P. Fletcher, H. C. Öttinger, H. Yamakawa, I. Lyubimov, J.-P. Hansen, K. Binder, M. Doi, M. G. Guenza, M. P. Allen, P.-G. de Gennes, R. Zwanzig   +14 more
core   +1 more source

A New Class of Diarylethene Compounds that Exhibit Turn‐On Emission: From Aggregation‐Induced Emission to Anti‐Kasha Emission

Advanced Optical Materials, EarlyView.
A new class of diarylethene compounds containing backbone phosphine oxide groups are reported, exhibiting turn‐on aggregation‐induced emission. Side chain functionalization enabled emission color tunability and turn‐on anti‐Kasha emission. Abstract Diarylethenes (DAE) are a well‐known class of photochromic compounds with diverse applications ranging ...
Zhen Xu, Josianne Owona, Qian T. Liu, Sarrah Putwa, Lanting Jiang, Ka‐Ming Tong, Duane Hean, Brian O. Patrick, Keng C. Chou, Claire Tonnelé, Frédéric Castet, David Casanova, Michael O. Wolf   +12 more
wiley   +1 more source