A5007845867- Advanced Chemical Physics Studies
- Digital Radiography and Breast Imaging
- Advanced X-ray and CT Imaging
- Radiomics and Machine Learning in Medical Imaging
- Electrochemical Analysis and Applications
- Spectroscopy and Quantum Chemical Studies
- Ionic liquids properties and applications
- Inorganic Fluorides and Related Compounds
- Scientific Computing and Data Management
- Research Data Management Practices
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Molecular Spectroscopy and Structure
- Big Data and Business Intelligence
- Catalytic C–H Functionalization Methods
- Crystallization and Solubility Studies
- Caching and Content Delivery
- Crystal Structures and Properties
- Luminescence Properties of Advanced Materials
- Organometallic Complex Synthesis and Catalysis
- Nanotechnology research and applications
- Force Microscopy Techniques and Applications
- Advanced Data Storage Technologies
- Electronic and Structural Properties of Oxides
- Muon and positron interactions and applications
Harvard University Press
2019-2023
Harvard University
2019-2022
Michigan State University
2021
Northwestern University
2009-2012
University of North Texas
2004-2011
Bruker (United States)
2007
The correlation-consistent composite approach (ccCA), an ab initio technique for computing atomic and molecular energies, recently has been shown to successfully reproduce experimental data a number of systems. ccCA is applied the G3/99 test set, which includes 223 enthalpies formation, 88 adiabatic ionization potentials, 58 electron affinities, 8 proton affinities. Improvements on original formalism include replacing small basis set quadratic configuration interaction computation with...
The mechanical behavior of carbon nanotube (CNT)-based fibers and nanocomposites depends intimately on the shear interactions between adjacent tubes. We have applied an experimental-computational approach to investigate CNTs within individual double-walled (DWNT) bundles. force required pull out inner bundle DWNTs from outer shell was measured using in situ scanning electron microscopy methods. normalized per CNT-CNT interaction (1.7 ± 1.0 nN) found be considerably higher than molecular...
Collisions of hyperthermal oxygen atoms, with an average laboratory-frame translational energy 520 kJ mol−1, on continuously refreshed ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([emim][NTf2]) and 1-dodecyl-3-methylimidazolium ([C12mim][NTf2]), were studied the use a beam-surface scattering technique. Time-of-flight angular distributions inelastically scattered O reactively OH H2O collected for various angles incidence rotatable mass spectrometer detector....
This work represents a synergistic experimental/computational study of the molecular spectroscopy and bonding in Au(CO)Cl solution solid state. The luminescence behavior for crystalline solids is similar related (RNC)AuCl complexes that likewise stack infinite chains, both exhibit orange-red unstructured phosphorescence bands with extremely large Stokes shifts ((15−20) × 103 cm-1). long aurophilic distances computed ground state (∼3.2 Å) are contracted phosphorescent excited (∼2.6 Å),...
In this paper, we develop a hybrid QM/MM-MD direct dynamics method for the study of Ar and O scattering from room-temperature ionic liquids (RTIL) at hyperthermal energies, with goal providing an understanding reactivity as potential hypergolic fuels. The RTIL is chosen to be 1-ethyl-3-methylimidazolium nitrate ([emim][NO3]) bulk properties have been analyzed experimentally theoretically, force field has developed. Within our simulation time 7.3 ps, collisions liquid surface cause 2−3 proton...
Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard augmented correlation consistent polarized valence basis sets [cc-pVnZ aug-cc-pVnZ, where n=D(2), T(3), Q(4), 5] to investigate energetic structural properties of small molecules containing third-row (Ga-Kr) atoms. These taken from Gaussian-2 (G2) extended test set for Several different...
To better understand the reactivity of gases with liquid surfaces, experimentalists have recently probed reactive scattering atomic fluorine at surface squalane (C30H62). In this paper we further research by simulating process collision energies 0.5 and 1.0 eV using a hybrid QM/MM molecular dynamics scheme. model structure surface, classical calculations were performed utilizing OPLS-AA force field. During F + simulation, are every trajectory step combining MSINDO semiempirical Hamiltonian...
Density functional theory (B3LYP) and ab initio [second-order Møller-Plesset perturbation (MP2) coupled-cluster including single, double, quasiperturbative triple excitations (CCSD(T))] have been used in combination with the standard augmented correlation consistent basis sets (cc-pVnZ aug-cc-pVnZ, where n = D, T, Q) to investigate potential new noble gas compounds. Two classes of molecules were studied: XNgCCNgX XNgCCX, Ng Kr Ar X F Cl. These characterized by finding ground-state structures...
The coupled cluster approximation with single, double, and quasiperturbative triple excitations [CCSD(T)] was used in combination the Douglas-Kroll contracted correlation consistent basis sets [cc-pVnZ-DK, where n = D(2), T(3), Q(4), 5] small-core relativistic pseudopotentials (PP) polarized valence (cc-pVnZ-PP aug-cc-pVnZ-PP) to investigate impact of scalar corrections on energetic structural properties small molecules containing third-row (Ga-Kr) atoms. These were taken from Gaussian-2...
Research is increasingly dependent upon research computing and data (RCD) infrastructure, services, most importantly, skilled professionals who can help facilitate researchers' use of technical resources. RCD regularly co-learn problems co-create solutions alongside researchers, which essential in domains new to compute/data-intensive methods. However, the roles are poorly understood (e.g., relative traditional/enterprise IT), recruitment retention challenging, part due a lack clear career...
A growing share of computationally and data-intensive research, both inside outside academia, requires the involvement support computing data professionals. Yet little is known about composition research (RCD) workforce. This paper presents results a survey (N=563) RCD professionals' demographic educational backgrounds, work experience, current positions, job responsibilities, views working in field. We estimate size workforce discuss how diversity distribution backgrounds those fail to...
Cyberinfrastructure (CI) Facilitation is the process of helping researchers to use research computing systems and services advance their computing-intensive/data-intensive goals. The growing need for CI isn't being met by traditional academic degree certificate programs, so informal education required. Virtual Residency (VR) a program that teaches key skills Facilitators. Using combination (a) workshops, (b) biweekly conference calls, (c) Grant Proposal Writing Apprenticeship (d) new Paper...
High performance computing systems are typically built with high-throughput and infrastructural uniformity in mind, but generally do not easily accommodate diverse data security requirements on a single cluster. Rather than fracturing that infrastructure by building many network isolated storage "islands" to secure each dataset covered an individual use agreement, we explore using the Ceph distributed system client-side encryption provision from single, untrusted lake.
Views Icon Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Twitter Facebook Reddit LinkedIn Tools Reprints and Permissions Cite Search Site Citation Bohan Wu, Jianming Zhang, Timothy K. Minton, Kenneth G. McKendrick, John M. Slattery, Scott Yockel, George C. Schatz; Inelastic Reactive Scattering Dynamics of Hyperthermal Oxygen Atoms on Ionic Liquid Surfaces: [emim][NTf2] [C12mim][NTf2]. AIP Conf. Proc. 20 May 2011; 1333 (1): 516–521....