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Articles 1 - 12 of 12
Full-Text Articles in Chemistry
Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon
Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon
UNLV Theses, Dissertations, Professional Papers, and Capstones
Atomistic modeling methods such as molecular dynamics play important roles in investigating time-dependent physical and chemical processes at the microscopic level. In the simulations, energy and forces, sometimes including stress tensor, need to be recalculated iteratively as the atomic configuration evolves. Consequently, atomistic simulations crucially depend on the accuracy of the underlying potential energy surface. Modern quantum mechanical modeling based on density functional theory can consistently generate an accurate description of the potential energy surface. In most cases, molecular dynamics simulations based on density functional theory suffer from highly demanding computational costs. On the other hand, atomistic simulations based on …
Structures Of Disodium Hydrogen Citrate Monohydrate, Na2hc6h5o7(H2o), And Diammonium Sodium Citrate, (Nh4)2nac6h5o7, From Powder Diffraction Data, Jerry Hong '20, Shivang Bhaskar, Joseph T. Golab, James A. Kaduk
Structures Of Disodium Hydrogen Citrate Monohydrate, Na2hc6h5o7(H2o), And Diammonium Sodium Citrate, (Nh4)2nac6h5o7, From Powder Diffraction Data, Jerry Hong '20, Shivang Bhaskar, Joseph T. Golab, James A. Kaduk
Student Publications & Research
No abstract provided.
Analytic Gradients For State-Averaged Multiconfiguration Pair-Density Functional Theory, Thais R. Scott, Matthew R. Hermes, Andrew M. Sand, Meagan S. Oakley, Donald G. Truhlar, Laura Gagliardi
Analytic Gradients For State-Averaged Multiconfiguration Pair-Density Functional Theory, Thais R. Scott, Matthew R. Hermes, Andrew M. Sand, Meagan S. Oakley, Donald G. Truhlar, Laura Gagliardi
Scholarship and Professional Work - LAS
Analytic gradients are important for efficient calculations of stationary points on potential energy surfaces, for interpreting spectroscopic observations, and for efficient direct dynamics simulations. For excited electronic states, as are involved in UV–Vis spectroscopy and photochemistry, analytic gradients are readily available and often affordable for calculations using a state-averaged complete active space self-consistent-field (SA-CASSCF) wave function. However, in most cases, a post-SA-CASSCF step is necessary for quantitative accuracy, and such calculations are often too expensive if carried out by perturbation theory or configuration interaction. In this work, we present the analytic gradients for multiconfiguration pair-density functional theory based on SA-CASSCF …
Crystal Structures Of Two Isostructural Compounds: A Second Polymorph Of Dipotassium Hydrogen Citrate, K2hc6h5o7, And Potassium Rubidium Hydrogen Citrate, Krbhc6h5o7, Diana Gonzalez '20, Joseph T. Golab, Andrew J. Cigler, James A. Kaduk
Crystal Structures Of Two Isostructural Compounds: A Second Polymorph Of Dipotassium Hydrogen Citrate, K2hc6h5o7, And Potassium Rubidium Hydrogen Citrate, Krbhc6h5o7, Diana Gonzalez '20, Joseph T. Golab, Andrew J. Cigler, James A. Kaduk
Student Publications & Research
No abstract provided.
Diammonium Potassium Citrate, (Nh4)2kc6h5o7, Nilan V. Patel, Joseph T. Golab, James A. Kaduk
Diammonium Potassium Citrate, (Nh4)2kc6h5o7, Nilan V. Patel, Joseph T. Golab, James A. Kaduk
Student Publications & Research
No abstract provided.
Improving Biodiesel Through Pyrolysis: Direct Dynamics Investigations Into Thermal Decomposition Of Methyl Linoleate, Michael Bakker
Improving Biodiesel Through Pyrolysis: Direct Dynamics Investigations Into Thermal Decomposition Of Methyl Linoleate, Michael Bakker
MSU Graduate Theses
Dependence on petroleum and petrochemical products is unsustainable as it is both a finite resource and environmentally hazardous. Biodiesel is a proposed alternative, but has complications including possessing poor cold weather operability and lacking the ability to supplement other petrochemical products (e.g., ethylene, hexane, etc.) relied upon in society. Pyrolysis of biodiesel has demonstrated the formation of smaller hydrocarbons comprising many of these petrochemical products. Our aim is to computationally simulate the pyrolysis of methyl linoleate, the most prevalent component in biodiesel formed in the US (from soybean). We make use of unimolecular direct dynamics describing intramolecular processes, introducing Temperature …
Powder X-Ray Diffraction Of Flucytosine, C4h4fn3o, Nilan V. Patel, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Powder X-Ray Diffraction Of Flucytosine, C4h4fn3o, Nilan V. Patel, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Student Publications & Research
No abstract provided.
Crystal Structure Of Pantoprazole Sodium Sesquihydrate Form I, C16h14f2n3o4sna(H2o)1.5, Diana Gonzalez '20, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Crystal Structure Of Pantoprazole Sodium Sesquihydrate Form I, C16h14f2n3o4sna(H2o)1.5, Diana Gonzalez '20, Joseph T. Golab, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Student Publications & Research
No abstract provided.
Multiscale Modeling Of Structure-Function Relationships Of Organic Semiconductors, Shi Li
Multiscale Modeling Of Structure-Function Relationships Of Organic Semiconductors, Shi Li
Theses and Dissertations--Chemistry
While optoelectronic devices built from organic semiconductors (OSC) continue to find their way into the commercial landscape, there remain numerous challenges to overcome to supplant traditional semiconductors in many technologies. Chief among these are low performance metrics relative to devices with conventional semiconductors and device stability. In order to overcome these challenges, a wide range of new OSC and processing technologies have been developed. However, there remains limited fundamental understanding of the relationship between molecular structure, packing in the solid state, and the resulting materials properties. Here, we make use of multiscale molecular models and utilize classical all-atom molecular dynamic …
Combined Computational And Experimental Studies On Cysteine-Sulfadiazine Adduct Formation, Nursel Açar Selçuki̇, Emi̇ne Coşkun, Ender Bi̇çer
Combined Computational And Experimental Studies On Cysteine-Sulfadiazine Adduct Formation, Nursel Açar Selçuki̇, Emi̇ne Coşkun, Ender Bi̇çer
Turkish Journal of Chemistry
The electrochemical characterization of sulfadiazine-cysteine (SD-CYS) adduct formation was performed in phosphatebuffer(pH7)onthebasisofvoltammetriccurrentandpeakpotentialmeasurements. Duetotheassociationof cysteine with sulfadiazine, the reduction peak currents of mercuric and mercurous cysteine thiolates decreased and their peak potentials simultaneously shifted to less negative potentials. By using the current changes of mercurous cysteine thiolate, it was determined that cysteine and sulfadiazine are associated with a 1:1 stoichiometry with a conditional association constant of 1.99 ×10$^{4}$ M$^{-1}$. In addition to experimental studies, a computational approach was carried out to study the geometrical parameters, electron densities, and UV-Vis absorption spectra of sulfadiazine and SDCYS adduct in water. Calculated (B3LYP/6-311++G(d,p) level) …
Design, Synthesis, And Spasmolytic Activity Of Thiophene-Based Derivatives Via Suzukicross-Coupling Reaction Of 5-Bromothiophene-2-Carboxylic Acid: Their Structural Andcomputational Studies, Nasir Rasool, Hafiz Mansoor Ikram, Ammara Rashid, Nazia Afzal, Muhammad Ali Hashmi, Muhammad Naeem Khan, Ayesha Khan, Imran Imran, Hafiz Muhammad Abdur Rahman, Syed Adnan Ali Shah
Design, Synthesis, And Spasmolytic Activity Of Thiophene-Based Derivatives Via Suzukicross-Coupling Reaction Of 5-Bromothiophene-2-Carboxylic Acid: Their Structural Andcomputational Studies, Nasir Rasool, Hafiz Mansoor Ikram, Ammara Rashid, Nazia Afzal, Muhammad Ali Hashmi, Muhammad Naeem Khan, Ayesha Khan, Imran Imran, Hafiz Muhammad Abdur Rahman, Syed Adnan Ali Shah
Turkish Journal of Chemistry
In the current research work, a facile synthesis of a series of novel thiophene-based derivatives of 5-bromothiophene-2- carboxylic acid (1) have been synthesized. All analogs (5a-5e, 10a-10f) were obtained from the coupling reaction of 5-bromothiophene- 2-carboxylic acid (1) and different arylboronic acids with moderate-to-good yields under controlled and optimal conditions. The structures of the newly synthesized compounds were characterized through spectral analysis and their spasmolytic activity, and most of the compounds exhibited potentially good spasmolytic effect. Among the synthesized analogs, compound phenethyl 5-(3,4-dichlorophenyl)thiophene-2-carboxylate (10d) particular showed an excellent spasmolytic effect with an EC$_{50}$ value of 1.26. All of the compounds …
Quantum Chemical Pka Estimation Of Carbon Acids, Saturated Alcohols, And Ketones Via Quantitative Structure-Activity Relationships, Corey Adam Baldasare
Quantum Chemical Pka Estimation Of Carbon Acids, Saturated Alcohols, And Ketones Via Quantitative Structure-Activity Relationships, Corey Adam Baldasare
Browse all Theses and Dissertations
Acid dissociation constants, often expressed as pKa values, afford vital information with regards to molecular behavior in various environments and are of significance in fields of organic, inorganic, and medicinal chemistry. Several quantitative structure-activity relationships (QSARs) were developed that correlate experimental pKas for a given class of compounds with a descriptor(s) calculated using density functional theory at the B3LYP/6-31+G** level utilizing the CPCM solvent model. A set of carbon acids provided a good final QSAR model of experimental aqueous pKas versus ΔEH2O (R2 = 0.9647) upon removal of three aldehydes as outliers. A study of saturated alcohols offered a final …