Submissions from 2026
The Effect of Density Functionals and Basis Sets on QM-Cluster Models of Chorismate Mutase, Donatus A. Agbaglo, Christopher T. Barksdale, Thomas J. Summers, Sarah Pak, Kaustubh S. Koya, and Nathan J. DeYonker
Correction: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study, Donatus A. Agbaglo, Thomas J. Summers, Qianyi Cheng, and Nathan J. DeYonker
Energetic Interactions, William A. Alexander
Preface, William A. Alexander
Puzzle Solutions, William A. Alexander
Spotted Uranium Killer, William A. Alexander
The Chemistry of Uranium, William A. Alexander
Uranium Hexafluoride Interactions, William A. Alexander
Intermolecular Binding Potentials and Lewis Acid/Base Interactions of Uranium Hexafluoride - Organic Molecule Complexes, William A. Alexander and Katherine A. Charbonnet
Chemistry of Organic Surface Reactions with Uranium Hexafluoride, Kristin K. Anderson, Cari A. Launiere, and William A. Alexander
An Introduction to Uranium Use, Waste Management, and Advanced Reactors, Elina Charatsidou, Pär Olsson, and William A. Alexander
Quantifying the impact of the Tamm–Dancoff approximation on the computed spectra of transition-metal systems, Muhammed A. Dada, Sarah Pak, Matthew N. Ward, Megan Simons, and Daniel R. Nascimento
Computational Investigation of GNMT-Catalyzed Methyl Transfer Reaction: Integrating MD, QM, and ML Approaches, Jonathan Epih, Anjali Arya, Saghar Gomrok, and Qianyi Cheng
A Global Assessment of Uranium Concentrations in Water for Sustainability, Manoj Kumar Jindal, Kiran Patni, Ashutosh Pratap Pande, Garima Punetha, Chitra Pande, Santosh Kumar Sar, William A. Alexander, and Priyanka Tiwari
Theoretical Electronic Spectroscopy of Gas Phase Transition Metal Acetylide Cations (MCCH+, M = Sc···Zn), Haritha K. Sasi, Rebekah A. Lassiter, Devin A. Matthews, and Nathan J. DeYonker
Resolving Local and Global Conformational Heterogeneity of the Human Intrinsically Disordered Proteome, Hossain Shadman, Jesse Dylan Ziebarth, Qianyi Cheng, Mohamed Laradji, and Yongmei Wang
RINRUS: A Toolkit for the Construction of Reproducible and Reliable QM-Cluster Models of Enzyme Active Sites, Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers, Taylor J. Santaloci, Donatus A. Agbaglo, Tejaskumar A. Suhagia, Manuel Palma Banos, and Nathan J. DeYonker
Submissions from 2025
PolyCrit: An Online Collaborative Platform for Polymer Characterization, Brinton King Eldridge, Dillon T.A. Baker, and Yongmei Wang
Ligands and metal complexes deriving from 2,6-bis-hydrazinopyridine as precursor, Charles M. Garner and Alok K. Das
Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes, Sarah Pak, Muhammed A. Dada, Niranjan Govind, and Daniel R. Nascimento
Magnetic–Plasmonic Core–Shell Nanoparticles: Properties, Synthesis and Applications for Cancer Detection and Treatment, Alberto Luis Rodriguez-Nieves, Suprava Shah, Mitchell L. Taylor, Madhusudhan Alle, and Xiaohua Huang
A machine learning-based investigation of integrin expression patterns in cancer and metastasis, Hossain Shadman, Saghar Gomrok, Christopher Litle, Qianyi Cheng, Yu Jiang, Xiaohua Huang, Jesse D. Ziebarth, and Yongmei Wang
Multiplexed Integrin Detection and Cancer Cell Classification Using Multicolor Gap-Enhanced Gold Nanorods and Machine Learning Algorithm, Suprava Shah, Reed Youngerman, Alberto Luis Rodriguez-Nieves, Mitchell Lee Taylor, William Rodney Bantom, David Thompson, Jingyi Chen, Yongmei Wang, and Xiaohua Huang
A 3D printed chemiluminescence detector for the FIA determination of free available chlorine in concentrated chlorine dioxide solutions, Robyn A. Snow, Paul S. Simone, Gary L. Emmert, and Michael A. Brown
A low-cost, high-sensitivity 3D printed fluorescence detector, Robyn A. Snow, Paul S. Simone, Gary L. Emmert, and Michael A. Brown
Addressing Long-Standing Challenges in Computational Enzymology With Large QM-Cluster Models of the [Ni, Fe]-Hydrogenase Proton Transfer, Tejaskumar A. Suhagia, Qianyi Cheng, Thomas J. Summers, Makenzie C. Griffing, and Nathan J. DeYonker
Insights from Computational Studies of Polymeric Systems for Nucleic Acid Delivery, Jesse Dylan Ziebarth, Hossain Shadman, and Yongmei Wang
Submissions from 2024
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study, Donatus A. Agbaglo, Thomas J. Summers, Qianyi Cheng, and Nathan J. DeYonker
A computational and spectroscopic study of MgCCH (X2Σ+): towards characterizing MgCCH+, Joseph E. Burns, Qianyi Cheng, Ryan C. Fortenberry, Ming Sun, Lindsay N. Zack, Trishal Zaveri, Nathan J. DeYonker, and Lucy M. Ziurys
Chitosan Membranes Stabilized with Varying Acyl Lengths Release Cis-2-Decenoic Acid and Bupivacaine at Controlled Rates and Inhibit Pathogenic Biofilm, Landon Reed Choi, Zoe Harrison, Emily C. Montgomery, Joshua R. Bush, Ezzuddin Abuhussein, Joel D. Bumgardner, Tomoko Fujiwara, and Jessica Amber Jennings
Preferential crystallization of (±)-pinenyllithium·TMEDA, Alexander N. Erickson, Curtis Haltiwanger, Masoumeh Rahim, and Charles M. Garner
Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer, Marco Fioroni, Raghunath O. Ramabhadran, and Nathan J. DeYonker
Dialdehyde cellulose nanofibrils/polyquaternium stabilized ultra-fine silver nanoparticles for synergistic antibacterial therapy, Kranthi Kumar Gollapudi, Sayan Deb Dutta, Md Adnan, Mitchell Lee Taylor, K. V.N.Suresh Reddy, Madhusudhan Alle, and Xiaohua Huang
Plasmonic couplings in Ag-Au heterodimers, Saghar Gomrok, Brinton King Eldridge, Elise A. Chaffin, James W. Barr, Xiaohua Huang, Thang B. Hoang, and Yongmei Wang
Probing the Electronic Manifold of MgCl with Millimeter-Wave Spectroscopy and Theory: (3)2Σ+ and (4)2Σ+ States, T. J. Herman, R. Ravi, M. S. Schuurman, N. J. DeYonker, R. W. Field, and L. M. Ziurys
Reconciling TD-DFT and CASPT2 electronic structure methods for describing the photophysics of DNA, Vishal Kumar Jaiswal, Mario Taddei, Daniel R. Nascimento, Marco Garavelli, Irene Conti, and Artur Nenov
Nuclear phosphoinositide signaling promotes YAP/TAZ-TEAD transcriptional activity in breast cancer, Oisun Jung, Min Jeong Baek, Colin Wooldrik, Keith R. Johnson, Kurt W. Fisher, Jinchao Lou, Tanei J. Ricks, Tianmu Wen, Michael D. Best, Vincent L. Cryns, Richard A. Anderson, and Suyong Choi
Metal-Ligand Covalency in the Valence Excited States of Metal Dithiolenes Revealed by S 1s3p Resonant Inelastic X-ray Scattering, Christopher B. Larsen, Kathryn Ledbetter, Daniel R. Nascimento, Elisa Biasin, Muhammad Qureshi, Stanisław H. Nowak, Dimosthenis Sokaras, Niranjan Govind, and Amy A. Cordones
In Vitro Coating Hydroxyapatite with 2-Heptylcyclopropane-1-Carboxylic Acid Prevents P. gingivalis Biofilm, Emily C. Montgomery, Madelyn C. Wicker, Tibirni Yusuf, Elizabeth Matlock-Buchanan, Tomoko Fujiwara, Joel D. Bumgardner, and J. Amber Jennings
DNA Packaging and Polycation Length Determine DNA Susceptibility to Free Radical Damage in Condensed DNA, Ehigbai Oikeh, Jesse Ziebarth, Md Abu Monsur Dinar, Daniel Kirchhoff, Anastasiia Aronova, Thomas D. Dziubla, Yongmei Wang, and Jason E. DeRouchey
The role of the coupling matrix elements in time-dependent density functional theory on the simulation of core-level spectra of transition metal complexes, Sarah Pak and Daniel R. Nascimento
Metalation and subsequent transformations of β-pinene, Masoumeh Rahim and Charles M. Garner
Multiplexed Surface Protein Detection and Cancer Classification Using Gap-Enhanced Magnetic-Plasmonic Core-Shell Raman Nanotags and Machine Learning Algorithm, Alberto Luis Rodriguez-Nieves, Mitchell Lee Taylor, Raymond Wilson, Brinton King Eldridge, Samadhi Nawalage, Assam Annamer, Hailey Grace Miller, Madhusudhan Reddy Alle, Saghar Gomrok, Dongmao Zhang, Yongmei Wang, and Xiaohua Huang
Map conformational landscapes of intrinsically disordered proteins with polymer physics quantities, Hossain Shadman, Jesse D. Ziebarth, Caleb E. Gallops, Ray Luo, Zhengxin Li, Hai Feng Chen, and Yongmei Wang
Porous Nano-Fiber Structure of Modified Electrospun Chitosan GBR Membranes Improve Osteoblast Calcium Phosphate Deposition in Osteoblast-Fibroblast Co-Cultures, Hengjie Su, Tomoko Fujiwara, Omar Skalli, Gretchen Schreyack Selders, Ting Li, Linna Mao, and Joel D. Bumgardner
A Complementary Dual-Mode Ion-Electron Conductive Hydrogel Enables Sustained Conductivity for Prolonged Electroencephalogram Recording, Hengjie Su, Linna Mao, Xiaoqi Chen, Peishuai Liu, Jiangbo Pu, Zhuo Mao, Tomoko Fujiwara, Yue Ma, Xinyang Mao, and Ting Li
Single Vesicle Surface Protein Profiling and Machine Learning-Based Dual Image Analysis for Breast Cancer Detection, Mitchell Lee Taylor, Madhusudhan Alle, Raymond Wilson, Alberto Rodriguez-Nieves, Mitchell A. Lutey, William F. Slavney, Jacob Stewart, Hiyab Williams, Kristopher Amrhein, Hongmei Zhang, Yongmei Wang, Thang Ba Hoang, and Xiaohua Huang
Donor Ability of Bisphosphinemonoxide Ligands Relevant to Late-Metal Olefin Polymerization Catalysis, Natalie S. Taylor, Maxwell T. Gordinier, Tejaskumar Suhagia, Danna D. Pinto, Demetrius D. Cherry, Dominic S. Verry, Lindsey N. Baker, Nathan J. DeYonker, Karin J. Young, and Timothy P. Brewster
Photocatalytic Hydrogen Production with A Molecular Cobalt Complex in Alkaline Aqueous Solutions, Ping Wang, Nghia Le, John Daniel McCool, Bruno Donnadieu, Alexander N. Erickson, Charles Edwin Webster, and Xuan Zhao
Accessible and predictable QM-cluster model building for enzymes with the Residue Interaction Network Residue Selector, Dominique A. Wappett and Nathan J. DeYonker
Pyridine catalyzed acylation of electrospun chitosan membranes by C6-C12 acyl chlorides: Effect of reaction time and chain length, Rabeta Yeasmin, Ezzuddin Abuhussein, Felio Perez, Tomoko Fujiwara, Joel D. Bumgardner, and Jessica Amber Jennings
In situ synthesis of metal-organic frameworks on sulfonated cellulose nanofibrils, Kailong Zhang, William Hutcherson, Neal D. Evans, Thomas Elder, Charles M. Garner, and Mi Li
Submissions from 2023
Characterization of Inkjet-Printed Stacked MIM Thin-film Solid-State Flexible Super-Capacitor, Kristopher Amrhein, Mitchell Lee Taylor, Raymond Wilson, Caleb Edward Gallops, Assam Annamer, Vojtech Vinduska, Elyahb Allie Kwizera, Hongmei Zhang, Yongmei Wang, Thang Ba Hoang, and Xiaohua Huang
Cellular Labeling of Phosphatidylserine Using Clickable Serine Probes, Christelle F. Ancajas, Shahrina Alam, Daiane S. Alves, Yue Zhou, Nicholas M. Wadsworth, Chelsi D. Cassilly, Tanei J. Ricks, Adam J. Carr, Todd B. Reynolds, Francisco N. Barrera, and Michael D. Best
Chemical Transformations in Heterobimetallic Complexes Facilitated by the Second Coordination Sphere, Naga P.D. Boppana, Robyn Snow, Paul S. Simone, Gary L. Emmert, and Michael A. Brown
Nanomaterials for Molecular Detection and Analysis of Extracellular Vesicles, Alex Bryan, Ethan Wales, Samarth Vedante, Andreu Blanquer, Dipesh Neupane, Sanjay Mishra, Lucie Bačáková, Tomoko Fujiwara, Jessica Amber Jennings, and Joel D. Bumgardner
The Glycine -Methyltransferase Case Study: Another Challenge for QM-Cluster Models?, Qianyi Cheng and Nathan J. DeYonker
An Investigation on the Use of Au@SiO@Au Nanomatryoshkas as Gap-Enhanced Raman Tags, Brinton King Eldridge, Saghar Gomrok, James W. Barr, Elise Anne Chaffin, Lauren Fielding, Christian Sachs, Katie Stickels, Paiton Williams, and Yongmei Wang
Application of computational methods for class A GPCR Ligand discovery, Zoe L. Harrison, Emily C. Montgomery, Brian Hoffman, Felio Perez, Joshua R. Bush, Joel D. Bumgardner, Tomoko Fujiwara, Daniel L. Baker, and Jessica Amber Jennings
Cis-2-Decenoic Acid and Bupivacaine Delivered from Electrospun Chitosan Membranes Increase Cytokine Production in Dermal and Inflammatory Cell Lines, Zoe Harrison, Emily C. Montgomery, Joshua R. Bush, Nidhi Gupta, Joel D. Bumgardner, Tomoko Fujiwara, Daniel L. Baker, and Jessica Amber Jennings
Hydrodynamic and transport behavior of solid nanoparticles simulated with dissipative particle dynamics, Jeffery Haugen, Jesse Ziebarth, Eugene C. Eckstein, Mohamed Laradji, and Yongmei Wang
Titanium coated with 2-decenoic analogs reduces bacterial and fungal biofilms, Xiaohua Huang, Cliff C. Cheng, Thierry O. Fischmann, José S. Duca, Xianshu Yang, Matthew Richards, and Gerald W. Shipps
Application of computational methods for class A GPCR Ligand discovery, A. Klapars, J. C. Antilla, X. Huang, and S. L. Buchwald
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self-Avoiding Walks Models, Christopher Alexander Litle and Yongmei Wang
Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase, R. Malcolm Charles and Timothy P. Brewster
QM-cluster model study of CO2 hydration mechanisms in metal-substituted human carbonic anhydrase II, Bashir I. Morshed, Moriom R. Momota, and Tomoko Fujiwara
Fabrication and Characterization of Flexible Solid-State MIM Supercapacitor with Inkjet-Printing of Stacked Ag NP and Polymer Dielectric Layers, Daniel R. Nascimento and Niranjan Govind
Fabrication and Characterization of Inkjet Printed Flexible Dry ECG Electrodes, Alexandria V. Slayden, Christy L. Dyer, Dejian Ma, Wei Li, Anna N. Bukiya, Abby L. Parrill, and Alex M. Dopico
Low-cost automated pipetting system using a single board computer and 3D-printing, Gregory L. Szwabowski, Daniel L. Baker, and Abby L. Parrill
Automated system for performing pH-based titrations, K. E. Torraca, X. Huang, C. A. Parrish, and S. L. Buchwald
Predictive Models and Impact of Interfacial Contacts and Amino Acids on Protein-Protein Binding Affinity, Carey Huang Yi, Mitchell Lee Taylor, Jesse Ziebarth, and Yongmei Wang
A low-cost automated titration system for colorimetric endpoint detection, Nan Zheng, Kevin W. Anderson, Xiaohua Huang, Hanh Nho Nguyen, and Stephen L. Buchwald
Submissions from 2022
Spectroscopy, Structure, Biomacromolecular Interactions, and Antiproliferation Activity of a Fe(II) Complex With DPA-Bpy as Pentadentate Ligand, Hehe Bai, Jia Shi, Qingyu Guo, Wenming Wang, Zhigang Zhang, Yafeng Li, Manohar Vennampalli, Xuan Zhao, and Hongfei Wang
Nitrile regio-synthesis by Ni centers on a siliceous surface: implications in prebiotic chemistry, Sándor Bodor, Justin M. Zook, Erno Lindner, Klára Tóth, and Róbert E. Gyurcsányi
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development, P. Castleman, G. Szwabowski, D. Bowman, J. Cole, A. L. Parrill, and D. L. Baker
A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-Cluster Model Building Toolkit, Qianyi Cheng and Nathan John DeYonker
Electrochemical sensor for tricyclic antidepressants with low nanomolar detection limit: Quantitative Determination of Amitriptyline and Nortriptyline in blood, Marcin Guzinski, Ernő Lindner, Bradford Pendley, and Edward Chaum
Dual Imaging Single Vesicle Surface Protein Profiling and Early Cancer Detection, Xiaohua Huang, Kevin W. Anderson, Danilo Zim, Lei Jiang, Artis Klapars, and Stephen L. Buchwald
Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation, Xiaohua Huang, Gerald W. Shipps, Cliff C. Cheng, Peter Spacciapoli, Xingmin Zhang, Mark A. McCoy, Daniel F. Wyss, Xianshu Yang, Abdelghani Achab, Kyle Soucy, Donna K. Montavon, Denise M. Murphy, and Charles E. Whitehurst
Rational development of molecular earth-abundant metal complexes for electrocatalytic hydrogen production, John Daniel McCool, Shiyuan Zhang, Inen Cheng, and Xuan Zhao
Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide-Multireference Character Thwarts a Full Analysis of All Isomers, Daniel R. Nascimento and Niranjan Govind
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods, Hanh Nho Nguyen, Xiaohua Huang, and Stephen L. Buchwald
Oral Administration of Nicotinamide Mononucleotide Increases Nicotinamide Adenine Dinucleotide Level in an Animal Brain, Chidambaram Ramanathan, Thomas Lackie, Drake H. Williams, Paul S. Simone, Yufeng Zhang, and Richard J. Bloomer
Exploring Structures and Dynamics of Protamine Molecules through Molecular Dynamics Simulations, Hossain Shadman, Caleb Edward Gallops, Jesse D. Ziebarth, Jason E. DeRouchey, and Yongmei Wang
Evaluation of Magnesium-Phosphate Particle Incorporation into Co-Electrospun Chitosan-Elastin Membranes for Skin Wound Healing, Thomas J. Summers, Reza Hemmati, Justin E. Miller, Donatus A. Agbaglo, Qianyi Cheng, and Nathan J. Deyonker
Gold Nanorod-Assisted Photothermal Therapy and Improvement Strategies, Mitchell Lee Taylor, Raymond Edward Wilson, Kristopher Daniel Amrhein, and Xiaohua Huang
Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state, Brittany N. Thomas, Abby L. Parrill, and Daniel L. Baker
A crystalline, internally-coordinated chloroborane for asymmetric hydroboration, Breanna von Dollen, John L. Wood, Quentin R. Savage, Andrew J. Jones, and Charles M. Garner
Erratum: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods (Phys. Chem. Chem. Phys. (2022) 24 (14680-14691) DOI: 10.1039/D2CP01132H), Angela K. Wilson, Nathan J. DeYonker, and Thomas R. Cundari
Submissions from 2021
Investigate the influence of microplastics weathering on their heavy metals uptake in stormwater, Khashayar Aghilinasrollahabadi, Maryam Salehi, and Tomoko Fujiwara
Methyl-cyclohexane methanol (Mchm) isomer-dependent binding on amorphous carbon surfaces, William A. Alexander
Toward Computational Accuracy in Realistic Systems to Aid Understanding of Field-Level Water Quality Issues, William A. Alexander
Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering, Elisa Biasin, Daniel R. Nascimento, Benjamin I. Poulter, Baxter Abraham, Kristjan Kunnus, Angel T. Garcia-Esparza, Stanislaw H. Nowak, and Thomas Kroll
Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes, Stefano M. Cavaletto, Daniel R. Nascimento, Yu Zhang, Niranjan Govind, and Shaul Mukamel
Computational Studies of Uranium Hexafluoride Interacting with Functionalized Organics. I. Screening Intermolecular Potentials between UF6and Small Organic Functional Groups, Katherine A. Charbonnet and William A. Alexander
H2 and carbon-heteroatom bond activation mediated by polarized heterobimetallic complexes, R. Malcolm Charles and Timothy P. Brewster
A "Smart" Biosensor-Enabled Intravascular Catheter and Platform for Dynamic Delivery of Propofol to "Close the Loop" for Total Intravenous Anesthesia, Edward Chaum and Erno Lindner
QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA, Qianyi Cheng and Nathan J. Deyonker
Long-Term Controlled Release of Simvastatin from Photoprinted Triple-Networked Hydrogels Composed of Modified Chitosan and PLA–PEG Micelles, Karla Cisneros, Naisha Chowdhury, Emily Coleman, Tamanna Ferdous, Hengjie Su, Jessica A. Jennings, Joel D. Bumgardner, and Tomoko Fujiwara
Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory, Brandon C. Cooper, Lauren N. Koulias, Daniel R. Nascimento, Xiaosong Li, and A. Eugene DePrince
