Zobrazeno 1 - 10
of 145
pro vyhledávání: '"Bruce E. Eichinger"'
Publikováno v:
ACS Symposium Series ISBN: 9780841298866
ACS Symposium Series
ACS Symposium Series
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76e3d5b7524e2254bc64593c1313c222
https://doi.org/10.1021/bk-2020-1356.ch011
https://doi.org/10.1021/bk-2020-1356.ch011
Autor:
Alan E. Tonelli, Gary Patterson, Dacheng Wu, Yuanze Xu, Jeffery L. White, Akihiro Abe, Hidemine Furuya, Kejue Jia, Benjamin R. Litterer, Robert L. Jernigan, Andrzej Kloczkowski, Ruxandra I. Dima, George Stan, Wilma K. Olson, Yuji Sasanuma, Travis Kemper, Erich Wimmer, Bruce E. Eichinger
'This book is about Modern Applications of Flory's'Statistical Mechanics of Chain Molecules'--
Publikováno v:
Journal of chemical theory and computation. 14(7)
The accuracy of force fields is a key to the successful prediction of the thermodynamic properties of materials. In simulations of organic molecules over large temperature ranges, atomistic force fields that are parametrized at, or near, ambient temp
Publikováno v:
The Journal of Physical Chemistry B. 119:3205-3212
Orientational order parameters are useful metrics for characterizing the probability distribution for vector-valued quantities such as the dipole moment or optical axis of molecules in materials such as liquid crystals and organic glasses. These para
Publikováno v:
Journal of chemical theory and computation. 12(9)
We have developed an approach to coarse-grained (CG) modeling of the van der Waals (vdW) type of interactions among molecules by representing groups of atoms within those molecules in terms of ellipsoids (rather than spheres). Our approach systematic
Autor:
Daniel B. Knorr, Bruce E. Eichinger, René M. Overney, Larry R. Dalton, Alex K.-Y. Jen, Lewis E. Johnson, Bruce H. Robinson, Stephanie J. Benight, Ilya Kosilkin
Publikováno v:
Chemistry of Materials. 23:430-445
An overview of the development and utilization of organic electro-optic materials is presented with emphasis on the role played by quantum and statistical mechanical calculations in understanding critical structure/function relationships that have gu
Autor:
Bruce E. Eichinger, Robin Barnes, Bruce H. Robinson, Lewis E. Johnson, Larry R. Dalton, Philip J. Reid, Stephanie J. Benight, Benjamin C. Olbricht, Denise H. Bale, Philip A. Sullivan
Publikováno v:
The Journal of Physical Chemistry B. 114:11949-11956
Identification of electronic intermolecular electrostatic interactions that can significantly enhance poling-induced order is important to the advancement of the field of organic electro-optics. Here, we demonstrate an example of such improvement ach
Publikováno v:
The Journal of Physical Chemistry B. 114:8431-8440
Coarse-grained models of molecular interactions are of interest because they convey the essence of molecular interactions in simple and easy to understand form. However, coarse-grained models fail to adequately predict some material properties, such
Publikováno v:
Sensors and Actuators B: Chemical. 145:278-284
Pressure sensitive paints (PSP) that measure changes in barometric pressure through oxygen quenching are an important analytical tool in wind tunnel and other research. PSPs are often used during the development phase of new aircraft, cars, and truck
Autor:
Bruce H. Robinson, Philip J. Reid, Alex K.-Y. Jen, Bruce E. Eichinger, Y. Takimoto, Denise H. Bale, Scott R. Hammond, John J. Rehr, Harrison L. Rommel, Philip A. Sullivan, Benjamin C. Olbricht, Larry R. Dalton, Yi Liao
Publikováno v:
The Journal of Physical Chemistry B. 113:15581-15588
For the past three decades, a full understanding of the electro-optic (EO) effect in amorphous organic media has remained elusive. Calculating a bulk material property from fundamental molecular properties, intermolecular electrostatic forces, and fi