DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 24, 2024 Journal Article Smaller is better: The case for lower-order iodoplumbate species dominating MAPbI3/dimethylformamide solutions ( Read More )
DECEMBER 24, 2024 Journal Article Crystallization and Assembly at Interfaces: Celebrating the Achievements of a Vibrant Research Community ( Read More )
DECEMBER 20, 2024 Journal Article A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations ( Read More )
DECEMBER 19, 2024 Journal Article Photodetachment photoelectron spectroscopy shows isomer-specific proton-coupled electron transfer reactions in phenolic nitrate complexes ( Read More )
DECEMBER 19, 2024 Journal Article Probing the Electronic Structure of [B10H10]2- Dianion Encapsulated by an Octamethylcalix[4]pyrrole Molecule ( Read More )
DECEMBER 12, 2024 Journal Article Molecular Understanding of Nitrogen Oxide Fixation of Water-Lean Carbon Capture Solvents by Atomistic Modeling ( Read More )
NOVEMBER 18, 2024 Journal Article Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( Read More )
NOVEMBER 18, 2024 Journal Article Strong Surface Enhanced Coherent Phonon Generation in van der Waals Materials ( Read More )
NOVEMBER 18, 2024 Report Developing Capabilities in Physical and Computational Sciences ( Read More )
NOVEMBER 18, 2024 Report Characterize and control the multi-range structure of solution-phase systems with resonant x-ray scattering ( Read More )
NOVEMBER 18, 2024 Journal Article A Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Undercoordinated Osmium Chloride Anions OsCln- (n=3–5) ( Read More )
NOVEMBER 18, 2024 Journal Article RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( Read More )
NOVEMBER 18, 2024 Journal Article Assessment of DFT Methods for the Prediction of Detachment Energies and Electronic Structures of Complex and Multiply Charged Anions ( Read More )
NOVEMBER 18, 2024 Journal Article Spin-orbit coupling in molecular complexes beyond the van der Waals regime: Key factors for further splitting of the 2P3/2 ground state ( Read More )
NOVEMBER 18, 2024 Journal Article A Closer Look at Tip-Enhanced Raman Chemical Reaction Nanoimages ( Read More )
NOVEMBER 18, 2024 Journal Article Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications ( Read More )
OCTOBER 8, 2024 Journal Article Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2– Clusters and Comparisons to their [B12H12]2– Analogues ( Read More )
OCTOBER 8, 2024 Journal Article Mean-Field Ring Polymer Rates Using a Population Dividing Surface ( Read More )