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Articles 71581 - 71610 of 294542

Full-Text Articles in Physical Sciences and Mathematics

Semi-Supervised Semantic Visualization For Networked Documents, Delvin Ce Zhang, Hady W. Lauw Sep 2021

Semi-Supervised Semantic Visualization For Networked Documents, Delvin Ce Zhang, Hady W. Lauw

Research Collection School Of Computing and Information Systems

Semantic interpretability and visual expressivity are important objectives in exploratory analysis of text. On the one hand, while some documents may have explicit categories, we could develop a better understanding of a corpus by studying its finer-grained structures, which may be latent. By inferring latent topics and discovering keywords associated with each topic, one obtains a semantic interpretation of the corpus. One the other hand, by visualizing documents, latent topics, and category labels on the same plot, one gains a bird’s eye view of the relationships among documents, topics, and various categories. Semantic visualization is a class of methods that …


Adversarial Attacks And Mitigation For Anomaly Detectors Of Cyber-Physical Systems, Yifan Jia, Jingyi Wang, Christopher M. Poskitt, Sudipta Chattopadhyay, Jun Sun, Yuqi Chen Sep 2021

Adversarial Attacks And Mitigation For Anomaly Detectors Of Cyber-Physical Systems, Yifan Jia, Jingyi Wang, Christopher M. Poskitt, Sudipta Chattopadhyay, Jun Sun, Yuqi Chen

Research Collection School Of Computing and Information Systems

The threats faced by cyber-physical systems (CPSs) in critical infrastructure have motivated research into a multitude of attack detection mechanisms, including anomaly detectors based on neural network models. The effectiveness of anomaly detectors can be assessed by subjecting them to test suites of attacks, but less consideration has been given to adversarial attackers that craft noise specifically designed to deceive them. While successfully applied in domains such as images and audio, adversarial attacks are much harder to implement in CPSs due to the presence of other built-in defence mechanisms such as rule checkers (or invariant checkers). In this work, we …


Redesigning Patient Flow In Paediatric Eye Clinic For Pandemic Using Simulation, Kar Way Tan, Bee Keow Goh, Aldy Gunawan Sep 2021

Redesigning Patient Flow In Paediatric Eye Clinic For Pandemic Using Simulation, Kar Way Tan, Bee Keow Goh, Aldy Gunawan

Research Collection School Of Computing and Information Systems

This study proposes a systematic approach to the construction of a simulation model to support decision-making concerning the capacity limit and staffing configurations at the paediatric eye clinic in Singapore under the COVID-19 pandemic situation. During the pandemic, the clinic must ensure that the operations are aligned to the safe-distancing regulations put in place by the Ministry of Health while coping with the demand. We developed simulation models to examine the ‘asis’ process and proposed numerous ‘to-be’ processes for new clinic configurations to operate under the pandemic conditions. We combined scenario-thinking and simulation optimization to determine the additional manpower and …


Does Bert Understand Idioms? A Probing-Based Empirical Study Of Bert Encodings Of Idioms, Minghuan Tan, Jing Jiang Sep 2021

Does Bert Understand Idioms? A Probing-Based Empirical Study Of Bert Encodings Of Idioms, Minghuan Tan, Jing Jiang

Research Collection School Of Computing and Information Systems

Understanding idioms is important in NLP. In this paper, we study to what extent pre-trained BERT model can encode the meaning of a potentially idiomatic expression (PIE) in a certain context. We make use of a few existing datasets and perform two probing tasks: PIE usage classification and idiom paraphrase identification. Our experiment results suggest that BERT indeed can separate the literal and idiomatic usages of a PIE with high accuracy. It is also able to encode the idiomatic meaning of a PIE to some extent.


Learning And Evaluating Chinese Idiom Embeddings, Minghuan Tan, Jing Jiang Sep 2021

Learning And Evaluating Chinese Idiom Embeddings, Minghuan Tan, Jing Jiang

Research Collection School Of Computing and Information Systems

We study the task of learning and evaluating Chinese idiom embeddings. We first construct a new evaluation dataset that contains idiom synonyms and antonyms. Observing that existing Chinese word embedding methods may not be suitable for learning idiom embeddings, we further present a BERT-based method that directly learns embedding vectors for individual idioms. We empirically compare representative existing methods and our method. We find that our method substantially outperforms existing methods on the evaluation dataset we have constructed.


Dynamic Heterogeneous Graph Embedding Via Heterogeneous Hawkes Process, Yugang Ji, Tianrui Jia, Yuan Fang, Chuan Shi Sep 2021

Dynamic Heterogeneous Graph Embedding Via Heterogeneous Hawkes Process, Yugang Ji, Tianrui Jia, Yuan Fang, Chuan Shi

Research Collection School Of Computing and Information Systems

Graph embedding, aiming to learn low-dimensional representations of nodes while preserving valuable structure information, has played a key role in graph analysis and inference. However, most existing methods deal with static homogeneous topologies, while graphs in real-world scenarios are gradually generated with different-typed temporal events, containing abundant semantics and dynamics. Limited work has been done for embedding dynamic heterogeneous graphs since it is very challenging to model the complete formation process of heterogeneous events. In this paper, we propose a novel Heterogeneous Hawkes Process based dynamic Graph Embedding (HPGE) to handle this problem. HPGE effectively integrates the Hawkes process into …


Artificial Intelligence And Work: Two Perspectives, Steven Miller, Thomas H. Davenport Sep 2021

Artificial Intelligence And Work: Two Perspectives, Steven Miller, Thomas H. Davenport

Research Collection School Of Computing and Information Systems

One of the most important issues in contemporary societies is the impact of intelligent technologies on human work. For an empirical perspective on the issue, we recently completed 30 case studies of people collaborating with AI-enabled smart machines. Twenty-four were from North America, mostly in the US. Six were from Southeast Asia, mostly in Singapore. We compare some of our observations to one of the broadest academic examinations of the issue. In particular, we focus on our case study observations with regard to key findings from the MIT Task Force on the Work of the Future report.


Neutron Energy Tuning Assemblies For Nuclear Weapon Environment Applications At The National Ignition Facility, Nicholas J. Quartemont Sep 2021

Neutron Energy Tuning Assemblies For Nuclear Weapon Environment Applications At The National Ignition Facility, Nicholas J. Quartemont

Theses and Dissertations

An energy tuning assembly was developed to spectrally shape the National Ignition Facility deuterium-tritium fusion neutron source to a notional thermonuclear and prompt fission neutron spectrum to fulfill neutron source capability gaps. The experimental neutron environment was characterized with activation dosimetry, neutronics and covariance models, and unfolded to determine the as-fielded neutron spectrum. The first energy tuning assembly was demonstrated to create synthetic spectrally accurate post-detonation fission products, enhancing U.S. technical nuclear forensics capabilities. ATHENA, a second-generation energy tuning assembly, was also optimized to meet similar objectives, but the new platform neutron fluence efficiency was increased by a factor of …


Equichordal Tight Fusion Frames And Biangular Orthopartitionable Tight Frames, Benjamin R. Mayo Sep 2021

Equichordal Tight Fusion Frames And Biangular Orthopartitionable Tight Frames, Benjamin R. Mayo

Theses and Dissertations

An equichordal tight fusion frame (ECTFF) is a sequence of equidimensional subspaces of a Euclidean space that achieves equality in Conway, Hardin and Sloane's simplex bound, and so is a type of optimal Grassmannian code. In the special case where its subspaces have dimension one, an ECTFF corresponds to an equiangular tight frame (ETF); such frames have minimal coherence and so are useful for compressed sensing. More generally, an ECTFF will yield a frame with minimal block coherence when its subspaces are pairwise isoclinic, namely when it is an equi-isoclinic tight fusion frame (EITFF). In this dissertation, we generalize the …


Determining Physical Characteristics Through Information Leakage In 802.11ac Beamforming, Albert D. Taglieri Sep 2021

Determining Physical Characteristics Through Information Leakage In 802.11ac Beamforming, Albert D. Taglieri

Theses and Dissertations

The risk of information leakage in 802.11ac allows an eavesdropper to monitor wireless traffic and correlate physical locations between devices, as well as environment changes such as the motion of a person. Previous pattern-analysis mitigation methods, which used nonexistent devices to fool an eavesdropper, are not effective in an 802.11ac network, because devices on the network can be correlated to their physical location, which a nonexistent device does not have. Further, additional information about motion in the target environment can be observed and analyzed, providing a new potential for pattern analysis and sensing. 802.11ac makes it possible to plug in …


Relationship Between Solar Energetic Particle He/H Abundance Ratios And Properties Of Flares And Cmes, Christopher R. Davidson Sep 2021

Relationship Between Solar Energetic Particle He/H Abundance Ratios And Properties Of Flares And Cmes, Christopher R. Davidson

Theses and Dissertations

Previous studies have investigated the He/H elemental abundance ratios of Solar Energetic Particle (SEP) Events of energies above 4 MeV. Also, studies have investigated the correlations between SEPs, Coronal Mass Ejections (CME), and Solar Flares. This work finds the correlations between the >4 MeV He/H abundance ratios and the solar parameters from the SEP, CME, and solar flare associated with the abundance increases. 43 SEP events located at solar west longitude are analyzed to find the correlation coefficients. Highly significant correlation was found between the He/H abundance ratios and the following parameters: solar flare flux, solar flare fluence, CME linear …


Enterprise Resource Allocation For Intruder Detection And Interception, Adam B. Haywood Sep 2021

Enterprise Resource Allocation For Intruder Detection And Interception, Adam B. Haywood

Theses and Dissertations

This research considers the problem of an intruder attempting to traverse a defender's territory in which the defender locates and employs disparate sets of resources to lower the probability of a successful intrusion. The research is conducted in the form of three related research components. The first component examines the problem in which the defender subdivides their territory into spatial stages and knows the plan of intrusion. Alternative resource-probability modeling techniques as well as variable bounding techniques are examined to improve the convergence of global solvers for this nonlinear, nonconvex optimization problem. The second component studies a similar problem but …


Deep Learning For Weather Clustering And Forecasting, Nathaniel R. Beveridge Sep 2021

Deep Learning For Weather Clustering And Forecasting, Nathaniel R. Beveridge

Theses and Dissertations

Clustering weather data is a valuable endeavor in multiple respects. The results can be used in various ways within a larger weather prediction framework or could simply serve as an analytical tool for characterizing climatic differences of a particular region of interest. This research proposes a methodology for clustering geographic locations based on the similarity in shape of their temperature time series over a long time horizon of approximately 11 months. To this end an emerging and powerful class of clustering techniques that leverages deep learning, called deep representation clustering (DRC), are utilized. Moreover, a time series specific DRC algorithm …


Profiling Atmospheric Turbulence Using A Dynamically Ranged Rayleigh Beacon System, Steven M. Zuraski Sep 2021

Profiling Atmospheric Turbulence Using A Dynamically Ranged Rayleigh Beacon System, Steven M. Zuraski

Theses and Dissertations

The effect of turbulence on a long range imaging system manifest as an image blur effect usually quantified by the phase distortions present in a system. The blurring effect is conceivably understood on the basis of measured strength of atmospheric turbulence profiled within the propagation volume. One method for obtaining a turbulence strength profile is by use of a dynamically ranged Rayleigh beacon system that exploits strategically varied beacon ranges along the propagation path, effectively deducing estimates of specific path segment contributions of the blurring aberrations affecting an optical imaging system. A system utilizing this technique has been designed, and …


Improved Out-Of-Plane Brdf Measurement And Modeling, Todd V. Small Sep 2021

Improved Out-Of-Plane Brdf Measurement And Modeling, Todd V. Small

Theses and Dissertations

The bi-directional reflectance distribution function (BRDF) describes the directional (spatial) nature of light’s reflectance from a material surface. When incident light of a particular wavelength strikes a material surface from a particular direction, portions of that incident light will be reflected into various directions in various amounts, depending on the material’s surface characteristics. Historically, the vast majority of BRDF measurement and modeling research has focused on reflection within the plane-of incidence (in-plane) and dealt primarily with simplified isotropic BRDFs. Remote sensing applications, such as satellite light curve analysis, typically rely on closed-form microfacet models for efficiency. There are many factors, …


Wavelet Methods For Very-Short Term Forecasting Of Functional Time Series, Jared K. Nystrom Sep 2021

Wavelet Methods For Very-Short Term Forecasting Of Functional Time Series, Jared K. Nystrom

Theses and Dissertations

Space launch operations at Kennedy Space Center and Cape Canaveral Space Force Station (KSC/CCSFS) are complicated by unique requirements for near-real time determination of risk from lightning. Lightning forecast weather sensor networks produce data that are noisy, high volume, and high frequency time series for which traditional forecasting methods are often ill-suited. Current approaches result in significant residual uncertainties and consequentially may result in forecasting operational policies that are excessively conservative or inefficient. This work proposes a new methodology of wavelet-enabled semiparametric modeling to develop accurate and timely forecasts robust against chaotic functional data. Wavelets methods are first used to …


Improvements To Emissive Plume And Shock Wave Diagnostics And Interpretation During Pulsed Laser Ablation Of Graphite, Timothy I. Calver Sep 2021

Improvements To Emissive Plume And Shock Wave Diagnostics And Interpretation During Pulsed Laser Ablation Of Graphite, Timothy I. Calver

Theses and Dissertations

This dissertation covers nanosecond pulsed laser ablation of graphite for 4-5.7 J/cm2 fluences with 248 nm and 532 nm lasers in 1-180 Torr helium, argon, nitrogen, air, and mixed gas. Three experiments were performed to improve the interpretation of common diagnostics used to characterize pulsed laser ablation, find simple but universal scaling relationships for comparing dynamics across different materials and ablation conditions, and provide a systematic analysis of graphite emissive plume and shock wave dynamics. A scaling of the Sedov-Taylor energy ratio was developed and validated for a range of studies despite differences in wavelength, pulse duration, fluence, and …


Robust Method Of Determining Microfacet Brdf Parameters In The Presence Of Noise Via Recursive Optimization, Michael W. Bishop, Samuel D. Butler, Michael A. Marciniak Sep 2021

Robust Method Of Determining Microfacet Brdf Parameters In The Presence Of Noise Via Recursive Optimization, Michael W. Bishop, Samuel D. Butler, Michael A. Marciniak

Faculty Publications

Accurate bidirectional reflectance distribution function (BRDF) models are essential for computer graphics and remote sensing performance. The popular microfacet class of BRDF models is geometric-optics-based and computationally inexpensive. Fitting microfacet models to scatterometry measurements is a common yet challenging requirement that can result in a model being fit as one of several unique local minima. Final model fit accuracy is therefore largely based on the quality of the initial parameter estimate. This makes for widely varying material parameter estimates and causes inconsistent performance comparisons across microfacet models, as will be shown with synthetic data. We proposed a recursive optimization method …


Prevalence, Awareness, And Control Of Hypertension Among Bangladeshi Adults: An Analysis Of Demographic And Health Survey 2017-18, Gulam Muhammed Al Kibria, Rajat Das Gupta Ph.D., Jannatun Nayeem Sep 2021

Prevalence, Awareness, And Control Of Hypertension Among Bangladeshi Adults: An Analysis Of Demographic And Health Survey 2017-18, Gulam Muhammed Al Kibria, Rajat Das Gupta Ph.D., Jannatun Nayeem

Faculty Publications

Background

The prevalence of hypertension is increasing in Bangladesh, however, few recent studies investigated the proportion of people and factors associated with prevalence, awareness, and control of this condition in this country. This study investigated these among Bangladeshi adults.

Methods

Using Bangladesh Demographic and Health Survey 2017–18 data, a cross-sectional study was conducted. Multilevel logistic regression analysis was employed after descriptive analysis and prevalence estimation.

Results

Among 12,926 persons (mean age: 40 years, 57% women), the prevalence of hypertension was 27.4% (n = 3551), it was 28.4 and 26.2% among females and males, respectively. Among hypertensive people, about 42.4% …


Evaluation Of Wind Data Reliability By Using Logarithmic And Power Laws: A Case Study In Southern Iraq, Ahmed B. Khamees, Saif F. Yaseen, Khalid S. Heni, Mudar Ahmed Abdulsattar Aug 2021

Evaluation Of Wind Data Reliability By Using Logarithmic And Power Laws: A Case Study In Southern Iraq, Ahmed B. Khamees, Saif F. Yaseen, Khalid S. Heni, Mudar Ahmed Abdulsattar

Karbala International Journal of Modern Science

In this study, two sites were investigated in the southern region of Iraq: Ali AL-Gharbi and AL-Salman in Mesan and AL-Muthana provinces, respectively. A theoretical extrapolation between wind speed and height was carried out for both locations each month using the Logarithmic Law. Power Law was also applied to achieve calculations of wind shear coefficient (α) by using the actual data collected from the meteorological mast installed in each site at three levels of 10 m, 30 m, and 50 m, at an interval of ten minutes. To compare the effects of each law, two laws are employed.


Polystyrene Molecular Weight Determination Of Submicron Particles Shell, Airat Z. Sakhabutdinov, Safaa.M.R.H. Hussein, Alsu R. Ibragimova Ph.D., Vladimir Kuklin Ph.D., Maxim Petrovich Danilaev, L.Y. Zaharova Aug 2021

Polystyrene Molecular Weight Determination Of Submicron Particles Shell, Airat Z. Sakhabutdinov, Safaa.M.R.H. Hussein, Alsu R. Ibragimova Ph.D., Vladimir Kuklin Ph.D., Maxim Petrovich Danilaev, L.Y. Zaharova

Karbala International Journal of Modern Science

The method of determination of the molecular weight of the polystyrene, which is formed as the shell on the surfaces of submicron aluminum oxide particles is considered in the paper. This method is based on the sedimentation of submicron particles, covered by polymer molecules, in a solvent for polystyrene. It is shown that the average polystyrene molecular weight is 39500±11250 amu, when the polymer shells on the surfaces of submicron particles (Al2O3) are formed by the vapor-phase method.


Adaptive Reconstruction Of The Heterogeneous Scan Line Etm+ Correction Technique, Heba Kh. Abbas, Salema S. Salman, Rash Awad Abtan, Anwar H. Al-Saleh, Ali A. Al-Zuky Aug 2021

Adaptive Reconstruction Of The Heterogeneous Scan Line Etm+ Correction Technique, Heba Kh. Abbas, Salema S. Salman, Rash Awad Abtan, Anwar H. Al-Saleh, Ali A. Al-Zuky

Karbala International Journal of Modern Science

ETM+ is a land-imaging sensor with great and wide use in many fields, however, after May 2003, because of a technical defect in the sensor´s system scan line corrector SLC, it started giving images of earth containing black gap lines at a 22% rate. These gaps made the process of analyzing and extracting accurate information from these images difficult and complicated. Therefore, scientists have developed many techniques to remove the gap lines from all ETM+ band-images and complete the missing data. In this study, three different ETM+ time images with a 16-day interval between them were used to fill gap …


Two-Dimensional Quantitative Profiling Of Cell Morphology With Serous Effusion By Unsupervised Machine Learning Analysis, Safaa Al-Qaysi Ph.D., Ding Dai Md Ph.D., Heng Hong Md Ph.D., Yuhua Wen Ph.D., X.H. Hu Ph.D. Aug 2021

Two-Dimensional Quantitative Profiling Of Cell Morphology With Serous Effusion By Unsupervised Machine Learning Analysis, Safaa Al-Qaysi Ph.D., Ding Dai Md Ph.D., Heng Hong Md Ph.D., Yuhua Wen Ph.D., X.H. Hu Ph.D.

Karbala International Journal of Modern Science

Cytological evaluation of serous effusion specimens is an important part of cancer diagnosis. In this study we performed two-dimensional (2D) morphometric features and clustering analysis for development of useful techniques for identification and differentiation of malignant and begin cells in serous effusion specimens extracted from ten patients with clinical symptoms of pleural and peritoneal effusion. Our findings show that the two-dimensional (2D) morphometric features and clustering analysis are useful techniques for identification and differentiation of malignant and begin cells in serous effusion specimens, which can lead to development of new methods for rapid cells profiling in clinical application.


Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar Aug 2021

Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar

Karbala International Journal of Modern Science

Theoretically, the aluminium corrosion inhibitive performance of vitexin (VTX) and isovitexin (SVT) were evaluated with a view of establishing the mechanism of the inhibition process. Calculations which include the consideration of several global descriptors were studied to describe and correlate the reactivity of the molecules with the computed descriptors. First and second-order condensed Fukui functions were employed to analyze local reactivity parameters, while simulations involving the adsorbed molecules on Al (1 1 0) surface were conducted through quench dynamic simulations and the mechanism of physical adsorption was established with SVT relatively been a better inhibitor on Al surface than VTX.


Stability-Delay Efficient Cluster-Based Routing Protocol For Vanet, Ahmed Jawad Kadhim Al-Shaibany Ph.D Aug 2021

Stability-Delay Efficient Cluster-Based Routing Protocol For Vanet, Ahmed Jawad Kadhim Al-Shaibany Ph.D

Karbala International Journal of Modern Science

Vehicular Ad hoc Network (VANET) can be used in safety applications to transfer information about some events (e.g. accidents) with minimum time. Sending this information is achieved by using a routing algorithm. A large number of cluster-based routing schemes were presented for VANET. Unfortunately, the mobility of vehicles in unexpected directions negatively affects the performance of these schemes, destroys the network links, and decreases the routes' stability. This problem leads to repeat route discovery and maintenance operations and, as a result increases the overhead and delay. Thus, they are not an optimal selection for safety applications. Moreover, the cluster-based policies …


A New Chaotic Image Cryptosystem Based On Plaintext-Associated Mechanism And Integrated Confusion-Diffusion Operation, Ahmed Kareem Shibeeb, Mohammed Hussein Ahmed, Ahmed Hashim Mohammed Aug 2021

A New Chaotic Image Cryptosystem Based On Plaintext-Associated Mechanism And Integrated Confusion-Diffusion Operation, Ahmed Kareem Shibeeb, Mohammed Hussein Ahmed, Ahmed Hashim Mohammed

Karbala International Journal of Modern Science

In modern chaotic image cryptosystems, the initial values generated for the chaotic system are carried out based on the hash function or summation result of the image pixels. Also, the confusion-diffusion structure is often typically split into two different components. However, it decreases the cryptosystem security because the independent structure can be cryptanalysis separately. A practical chaotic image cryptosystem based on plaintext-associated mechanism and integrated confusion-diffusion operation has been developed in this research paper to enhance the encryption reliability. The initial values of the four-dimensional chaotic system are updated by using the pixel values and locations to increase the sensitivity …


Editorial Board Aug 2021

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.


An Empirical Study Of Thermal Attacks On Edge Platforms, Tyler Holmes Aug 2021

An Empirical Study Of Thermal Attacks On Edge Platforms, Tyler Holmes

Symposium of Student Scholars

Cloud-edge systems are vulnerable to thermal attacks as the increased energy consumption may remain undetected, while occurring alongside normal, CPU-intensive applications. The purpose of our research is to study thermal effects on modern edge systems. We also analyze how performance is affected from the increased heat and identify preventative measures. We speculate that due to the technology being a recent innovation, research on cloud-edge devices and thermal attacks is scarce. Other research focuses on server systems rather than edge platforms. In our paper, we use a Raspberry Pi 4 and a CPU-intensive application to represent thermal attacks on cloud-edge systems. …


High Speed Impact On Graphene Composites, Giovanny A. Espitia Aug 2021

High Speed Impact On Graphene Composites, Giovanny A. Espitia

Symposium of Student Scholars

Since the isolation of Graphene occurred in 2004, numerous studies attempting to exploit the properties of this carbon allotrope have been conducted. Graphene exists in a 2-D manner with sp2 bonds, which provides the allotrope with great electrical, conductive, and mechanical properties. In this paper however, we will focus on the latter in order to examine the feasibility of graphene composites for bulletproof material in the military. Pure graphene sheets count with high porosity density that leads to structural defects as well as poor mechanical properties due to physical contact being sole retainer. For this reason, the selected composite is …


Investigating The Proton Transfer Dynamics And Vibrational Spectrum Of Hydrogen Oxalate Using Driven Molecular Dynamics Simulations, Martina Kaledin, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Dalton Boutwell, Martina Kaledin Aug 2021

Investigating The Proton Transfer Dynamics And Vibrational Spectrum Of Hydrogen Oxalate Using Driven Molecular Dynamics Simulations, Martina Kaledin, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Dalton Boutwell, Martina Kaledin

Symposium of Student Scholars

In this computational chemistry work, we describe ab initio calculations and assignment of infrared (IR) spectra of an intramolecular H-bonding system hydrogen oxalate, C2O4H–. The mechanism and dynamics of proton transfer are of fundamental importance in chemistry and biology. In C2O4H–, proton transfer occurs along the non-linear path. Previous experimental studies are signaling very strong coupling between OH stretch mode and low frequency motions. We calculated IR spectra at 300 K using the direct molecular dynamics (MD) method at the MP2/ aug-cc-pVDZ level of theory and assigned the …