FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Book Chapter High-Field Nuclear Magnetic Resonance (NMR) Spectroscopy ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
OCTOBER 25, 2023 Journal Article Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface ( Read More )
OCTOBER 17, 2023 Report A Joint Modeling/Experimental Approach to Characterize Ionization and Fragmentation of SOA Molecules with CIMS ( Read More )
OCTOBER 17, 2023 Journal Article Experimental Assessment of Mammalian Lipidome Complexity Using Multimodal 21 T FTICR Mass Spectrometry Imaging ( Read More )
OCTOBER 12, 2023 Journal Article Role of Transition Metals in Metal-Organic Frameworks as Nanoporous Ion Emitters for Thermal Ionization Mass Spectrometry ( Read More )
OCTOBER 10, 2023 Report Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability ( Read More )
SEPTEMBER 22, 2023 Report Ab Initio Simulations of Tritium Diffusion in Al2O and Intermetallic Al12(TM)2.34 Aluminide Coating Phases ( Read More )
SEPTEMBER 14, 2023 Journal Article A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions ( Read More )
SEPTEMBER 6, 2023 Journal Article Reducing ion diffusion at atmospheric pressure through intermingled positive and negative ions ( Read More )
SEPTEMBER 6, 2023 Journal Article malbacR: A package for standardized implementation of batch correction methods for omics data ( Read More )
AUGUST 18, 2023 Report Tools for preprocessing multidimensional mass spectrometry data - CRADA 589 (Abstract) ( Read More )
AUGUST 17, 2023 Journal Article Utilizing Metal Cation Reactions with Carbonyl Sulfide to Remove Isobaric Interferences in Tandem Inductively Coupled Plasma Mass Spectrometry Analyses ( Read More )
AUGUST 15, 2023 Journal Article mzapy: An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format ( Read More )
AUGUST 15, 2023 Journal Article A Dual-Gated Structures for Lossless Ion Manipulations-Ion Mobility Orbitrap Mass Spectrometry Platform for Combined Ultra-High Resolution Molecular Analysis ( Read More )