SEPTEMBER 21, 2022 Journal Article Implementation and validation of constrained density functional theory forces in the CP2K package ( Read More )
SEPTEMBER 21, 2022 Journal Article Computational Approaches for XANES, VtC-XES, and RIXS using Linear-Response Time-Dependent Density Functional Theory Based Methods ( Read More )
SEPTEMBER 21, 2022 Journal Article Internal standard triggered-parallel reaction monitoring mass spectrometry enables multiplexed quantification of candidate biomarkers in plasma ( Read More )
SEPTEMBER 21, 2022 Journal Article Muconic acid production from glucose and xylose in Pseudomonas putida via evolution and metabolic engineering ( Read More )
JUNE 30, 2022 Journal Article Spatial mapping of plant N-glycosylation cellular heterogeneity inside soybean root nodules provided insights into legume-rhizobia symbiosis ( Read More )
JUNE 17, 2022 Journal Article Activation of CO2 by Actinide Cations (Th+, U+, Pu+, and Am+) as Studied by Guided Ion Beam and Triple Quadrupole Mass Spectrometry ( Read More )
MAY 24, 2022 Journal Article Guanosine Dianions Hydrated by One to Four Water Molecules ( Read More )
MAY 10, 2022 Journal Article Advanced theory and simulation to guide the development of CO2 capture solvents ( Read More )
APRIL 16, 2022 Journal Article Disordered, Sub-Nanometer Ru Structures on CeO2 are Highly Efficient and Selective Catalysts in Polymer Upcycling by Hydrogenolysis ( Read More )
APRIL 13, 2022 Journal Article Particle-based hematite crystallization is invariant to initial particle morphology ( Read More )
APRIL 9, 2022 Journal Article Isotope effects on the structural transformation and relaxation of deeply supercooled water ( Read More )
APRIL 1, 2022 Journal Article Electron and hole mobilities in bulk hematite from spin-constrained density functional theory ( Read More )
MARCH 26, 2022 Journal Article Explaining the Structure Sensitivity of Pt and Rh for Aqueous-Phase Hydrogenation of Phenol ( Read More )
MARCH 9, 2022 Journal Article Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4 ( Read More )
FEBRUARY 27, 2022 Journal Article Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C70 Organic Photovoltaic System ( Read More )
FEBRUARY 20, 2022 Journal Article Designing Porous Ion Emitters for Thermal Ionization Mass Spectrometry: Evaluating Metal Organic Frameworks (MOFs) ( Read More )
FEBRUARY 11, 2022 Journal Article Review of the Third Conference of the Imaging Mass Spectrometry Society (IMSS 3): Accounts of a hybrid virtual and in-person meeting and the state and future of the field. ( Read More )
JANUARY 29, 2022 Journal Article Imaging Charged Exciton Localization in van der Waals WSe2/MoSe2 Heterobilayers ( Read More )
JANUARY 28, 2022 Book Chapter Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase ( Read More )