Open Access. Powered by Scholars. Published by Universities.®
- Discipline
-
- Physics (9)
- Biochemistry, Biophysics, and Structural Biology (5)
- Biological and Chemical Physics (5)
- Life Sciences (5)
- Biochemistry (4)
-
- Computational Chemistry (4)
- Engineering (4)
- Organic Chemistry (4)
- Atomic, Molecular and Optical Physics (3)
- Biophysics (3)
- Materials Science and Engineering (3)
- Analytical Chemistry (2)
- Materials Chemistry (2)
- Other Chemistry (2)
- Artificial Intelligence and Robotics (1)
- Ceramic Materials (1)
- Computer Sciences (1)
- Condensed Matter Physics (1)
- Environmental Chemistry (1)
- Environmental Monitoring (1)
- Environmental Sciences (1)
- Heat Transfer, Combustion (1)
- Inorganic Chemistry (1)
- Mechanical Engineering (1)
- Medicinal and Pharmaceutical Chemistry (1)
- Medicinal-Pharmaceutical Chemistry (1)
- Medicine and Health Sciences (1)
- Institution
-
- Missouri State University (3)
- West Virginia University (3)
- Marquette University (2)
- University of Nevada, Las Vegas (2)
- University of Tennessee at Chattanooga (2)
-
- University of Texas at El Paso (2)
- Wayne State University (2)
- Brigham Young University (1)
- Bucknell University (1)
- Chapman University (1)
- City University of New York (CUNY) (1)
- Clemson University (1)
- Duquesne University (1)
- Karbala International Journal of Modern Science (1)
- LSU New Orleans (1)
- Louisiana State University (1)
- Loyola University Chicago (1)
- New Jersey Institute of Technology (1)
- Northern Illinois University (1)
- Universitas Indonesia (1)
- University of Central Florida (1)
- University of Kentucky (1)
- University of Nebraska - Lincoln (1)
- Publication Year
- Publication
-
- Graduate Theses, Dissertations, and Problem Reports (ETD) (3)
- Graduate Theses/Dissertations (3)
- Chemistry and Biochemistry Faculty Research (2)
- Dissertations (1934 -) (2)
- Honors Theses (2)
-
- Open Access Theses & Dissertations (2)
- Wayne State University Dissertations (2)
- All Dissertations (1)
- Biology, Chemistry, and Environmental Sciences Faculty Articles and Research (1)
- Chemistry: Faculty Publications and Other Works (1)
- Department of Chemistry: Dissertations, Theses, and Student Research (1)
- Dissertations (1)
- Dissertations, Theses, and Capstone Projects (1)
- Electronic Theses and Dissertations (1)
- Faculty Journal Articles (1)
- Faculty Publications (1)
- Graduate Research Theses & Dissertations (1)
- Graduate Studies Theses and Dissertations 2026 (1)
- Karbala International Journal of Modern Science (1)
- LSU Doctoral Dissertations (1)
- LSU New Orleans Theses and Dissertations (1)
- Makara Journal of Science (1)
- Theses and Dissertations--Chemistry (1)
- Publication Type
Articles 31 - 32 of 32
Full-Text Articles in Physical Chemistry
Adaptive Treatment Of Van Der Waals Interactions In Empirical Bond-Order Potentials With Application To Junction Formation In Carbon Nanotubes, Aibing Liu
All Dissertations
Molecular dynamics (MD) simulation of reactive condensed-phase hydrocarbon systems is a challenging research area. The AIREBO potential is particularly useful in this area because it can simulate bond breaking and bond forming during chemical reactions. It also includes non-bonded interactions for systems with significant intermolecular interactions.
The first part of this dissertation describes a method to adaptively incorporate van der Waals interaction of carbon atoms into the AIREBO force field. In bond-order potentials, the covalent bonding interactions adapt to the local chemical environment, allowing bonded interactions to change in response to local chemical changes.
Non-bonded interactions should adjust to their …
A Coarse Grain Model For Dna, Thomas A. Knotts Iv, Nitin Rathore, David C. Schwartz, Juan J. De Pablo
A Coarse Grain Model For Dna, Thomas A. Knotts Iv, Nitin Rathore, David C. Schwartz, Juan J. De Pablo
Faculty Publications
Understanding the behavior of DNA at the molecular level is of considerable fundamental and engineering importance. While adequate representations of DNA exist at the atomic and continuum level, there is a relative lack of models capable of describing the behavior of DNA at mesoscopic length scales. We present a mesoscale model of DNA that reduces the complexity of a nucleotide to three interactions sites, one each for the phosphate, sugar, and base, thereby rendering the investigation of DNA up to a few microns in length computationally tractable. The charges on these sites are considered explicitly. The model is parametrized using …