Skip Nav Destination
1-20 of 587 Search Results for
molecular
1
Book Chapter
Series: AIPP Books, Principles
Published: February 2023
10.1063/9780735425033_004
EISBN: 978-0-7354-2503-3
ISBN: 978-0-7354-2500-2
...Mauze, A. and Speck, J. S., “Molecular beam epitaxy of β-Ga2O3,” in Ultrawide Bandgap β-Ga2O3 Semiconductor: Theory and Applications, edited by J. S. Speck and E. Farzana (AIP Publishing, Melville, New York, 2023), pp...
Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_002
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
...Xie, K. and Wang, Q., “Multiscale theoretical studies for molecular motors,” in A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules, edited by Y. Wang and R. Zhou (AIP Publishing, Melville, New York, 2023), pp. 2-1–2-12. Introduction Molecular motors...
Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_005
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
...Huang, Y., “Simulating membrane proteins with constant pH molecular dynamics,” in A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules, edited by Y. Wang and R. Zhou (AIP Publishing, Melville, New York, 2023), pp. 5-1–5-14. Introduction pH represents...
Images
in First Principles Modeling of Strain Induced Effects in Functional Materials
> Strain Engineering in Functional Materials and Devices
Published: March 2023
FIG. 2.5 (a) Molecular orbital (MO) picture of Bi 6sp—O 2p vs Bi 6p—O 2p hybridization stabilizing Bi5+ or Bi3+ charge state; (b) partial density of states of BaBiO3 in monoclinic and tetragonal symmetries subjected to different strain conditions. More about this image found in (a) Molecular orbital (MO) picture of Bi 6sp—O 2p vs Bi 6p—O 2p hybridizati...
Images
in Enhanced Sampling Based on Collective Variables
> A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules
Published: January 2023
FIG. 7.4 (Lower left) The molecular assembly, i.e., NANMA in aqueous solution, for illustrating how to perform WTM-eABF simulations. (a)–(c) Free-energy profile characterizing the isomerization of NANMA and the (a) LFEP and (b) second LFEP connecting (–60, 145) and (80, 25). (c) Free-energy change... More about this image found in (Lower left) The molecular assembly, i.e., NANMA in aqueous solution, for i...
Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_001
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
... of Biomolecules, edited by Y. Wang and R. Zhou (AIP Publishing, Melville, New York, 2023), pp. 1-1–1-34. Introduction The Martini force field is one of the most popular coarse-grained (CG) models used in molecular dynamics (MD) simulations, with many applications in diverse fields, from structural biology...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743_003
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
..., and H2S) from natural gas by using ILs as absorbents instead of the traditional organic solvents, and conduct in-depth technical research at the atomic, molecular and systematic scales. This chapter will systematically introduce the natural gas purification technology with ILs as absorbents, consisting...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
.... , and Golemme , G. , “ Membrane gas separation: A review/state of the art ,” Ind. Eng. Chem. Res. 48 ( 10 ), 4638 – 4663 ( 2009 ). 10.1021/ie8019032 Bondi , A. , Physical Properties of Molecular Liquids, Crystals and Glasses ( Wiley , New York , 1968 ). Bystrzanowska , M. , Pena...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_002
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... causes the random movement of the fluid parts in the rest frame to give rise to a couple of pressure-dependent terms in the energy and momentum densities of the fluid elements. He derives the energy-momentum density of an ideal molecular gas in an inertial frame where the fluid possesses a bulk motion...
Book Chapter
Series: AIPP Books, Methods
Published: January 2023
10.1063/9780735425279_004
EISBN: 978-0-7354-2527-9
ISBN: 978-0-7354-2524-8
... molecular simulations through multi-level parallelism from laptops to supercomputers ,” SoftwareX 1 , 19 – 25 ( 2015 ). 10.1016/j.softx.2015.06.001 Alessandri , R. , Barnoud , J. , Gertsen , A. S. , Patmanidis , I. , de Vries , A. H. , Souza , P. C. T. , and Marrink , S...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_021
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... that include an embodied component. In this approach, forces between atomic/molecular-level entities are illustrated in a computer simulation, and are felt by the students when they try to (virtually) pull them apart ( Langbeheim and Levy, 2018 ; and Zohar and Levy, 2021 ). For example, eighth grade students...
Book Chapter
Series: AIPP Books, Principles
Published: February 2023
0
EISBN: 978-0-7354-2503-3
ISBN: 978-0-7354-2500-2
...References References Ahmadi , E. , Koksaldi , O. S. , Kaun , S. W. , Oshima , Y. , Short , D. B. , Mishra , U. K. , and Speck , J. S. , “ Ge doping of β-Ga2O3 films grown by plasma-assisted molecular beam epitaxy ,” Appl. Phys. Express 10...
Images
in Radiation Effects on β-Ga2O3 Materials and Devices
> Ultrawide Bandgap β-Ga2O3 SemiconductorTheory and Applications
Published: February 2023
FIG. 12.2 (a) Shows the empirically determined relationship between the inverse of the lattice constant and the increasing displacement energy. Reproduced with permission from Corbett, J. W. and Bourgoin, J. C., Point Defects in Solids: Volume 2 Semiconductors and Molecular Crystals (Springer US, Boston, MA, 1975). Copyright 1975 ▪. (b) Shows a similar relationship between bandgap and displacement energy where the higher bandgap materials tend to have higher displacement energies. Adapted with permission from Corbett, J. W. and Bourgoin, J. C., Point Defects in Solids: Volume 2 Semiconductors and Molecular Crystals (Springer US, Boston, MA, 1975). Copyright 1975 ▪. and Ionascut-Nedelcescu et al., IEEE Trans. Nucl. Sci. 49 (6), 2733–2738 (2002). Copyright 2002 Springer Nature. More about this image found in (a) Shows the empirically determined relationship between the inverse of th...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
....2019.119481 Lukawski , M. Z. , Tester , J. W. , and DiPippo , R. , “ Impact of molecular structure of working fluids on performance of organic rankine cycles (ORCs) ,” Sustain. Energy Fuels 1 ( 5 ), 1098 – 1111 ( 2017 ). 10.1039/C6SE00064A Mayne , D. Q. , Kerrigan , E. C...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_011
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
... several studies and technological advancements, the widespread practical application of such materials remains rather limited. Experimental growth techniques like molecular beam epitaxy (MBE), metalorganic vapor phase epitaxy (MOCVD) and chemical vapor transport (CVT) have been used quite successfully...
Book Chapter
Series: AIPP Books, Methods
Published: March 2023
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
... , J. , Bohn , A. , Potthast , A. , and Saake , B. , “ Upgrading of paper grade pulps to dissolving pulps by nitren extraction: Yields, molecular and supramolecular structures of nitren extracted pulps ,” Cellulose 15 ( 5 ), 739 – 750 ( 2008 ). 10.1007/s10570-008-9224-6 Jung...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_020
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
... connections to molecular biology and biochemistry, some are more oriented toward ecology and evolution. Consequently, the topics that connect most strongly to students vary by the audience. For example, at Rockhurst University, a Physics of Medicine minor and major helped revitalize the physics major, so...
Book Chapter
Series: AIPP Books, Professional
Published: March 2023
10.1063/9780735425477_001
EISBN: 978-0-7354-2547-7
ISBN: 978-0-7354-2544-6
..., for example), assuming that the student will be able to parse the representation in the correct way (interpreting the vertical axis as the horizontal displacement). The authors challenge this assumption. They present an alternative representation of sound waves in pipes using molecular density to depict...
Book Chapter
Series: AIPP Books, Principles
Published: March 2023
10.1063/9780735425590_002
EISBN: 978-0-7354-2559-0
ISBN: 978-0-7354-2556-9
.../HSE06 [ Eq. (2.10) ] are in practice which differ in weight of the exact exchange that is added to the LDA or GGA XC. While the hybrid functionals are developed with an intent to improve the calculation of molecular properties like bond lengths, vibrational frequencies, and atomization energies...
Book
Series: AIPP Books, Methods
Published: March 2023
10.1063/9780735425743
EISBN: 978-0-7354-2574-3
ISBN: 978-0-7354-2572-9
1