MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 9, 2024 Journal Article A Versatile Pressure-cell design for studying ultrafast molecular-dynamics in supercritical fluids using coherent multi-pulse X-ray scattering ( Read More )
MAY 3, 2024 Journal Article Importance of Standard Terminology in Surface Chemical Analysis: ISO 18115-1:2023, General Terms and Terms used in Spectroscopy ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding ( Read More )
APRIL 13, 2024 Journal Article Organic Molecules Mimic Alkali Metals Enabling Spontaneous Harpoon Reactions with Halogens ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
MARCH 30, 2024 Journal Article Probing Local Optical Fields via Ultralow Frequency Raman Scattering from a Corrugated Probe ( Read More )
MARCH 28, 2024 Journal Article Simultaneous Optimization of Nuclear-Electronic Orbitals ( Read More )
MARCH 27, 2024 Journal Article Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy ( Read More )
MARCH 27, 2024 Journal Article Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal-Ligand Covalency in Actinide Complexes: 35Cl in Cs2UO2Cl4 ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
MARCH 14, 2024 Journal Article Method to derive the infrared complex refractive indices n(?) and k(?) for organic solids from KBr pellet absorption measurements ( Read More )
MARCH 2, 2024 Journal Article Controlling the Phase Transformation of Alumina for Enhanced Stability and Catalytic Properties ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )