Kavli Affiliate: David T. Limmer | Summary:We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $mathrmLiPF_6$ in water and acetonitrile under uniform electric fields, we compute transition path theory observables including reactive fluxes and mean first-passage times of ion pairing. Moreover, we […]
Kavli Affiliate: Kristin Persson | Summary:Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated with the adsorbent retrieval during the Temperature Swing Adsorption process. To aid exploration of […]
Kavli Affiliate: Kristin Persson | Summary:Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated with the adsorbent retrieval during the Temperature Swing Adsorption process. To aid exploration of […]
Kavli Affiliate: Kristin Persson | Summary:Li$_2$MnO$_3$ remains a crucial component of the Li-excess layered cathode family, $(1-x),mathrmLiMO_2 + x,mathrmLi_2MnO_3$ ($M$ = Mn, Ni, Co, dots), but its role in limiting Li-ion mobility remains under debate. Here we combine DFT+$U$, finite-temperature DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to investigate […]
Kavli Affiliate: Kristin Persson | Summary:Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),mathrmLiMO_2 + x,mathrmLi_2MnO_3$ ($M$ = Mn, Ni, Co, dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine DFT+$U$, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations […]
Kavli Affiliate: Gerbrand Ceder| Summary:Scientific reasoning in materials science requires integrating multimodal experimental evidence with underlying physical theory. Existing benchmarks make it difficult to assess whether incorporating visual experimental data during post-training improves mechanism-grounded explanation reasoning beyond text-only supervision. We introduce MATRIX, a multimodal benchmark for materials science reasoning that evaluates foundational theory, research-level reasoning, […]
Kavli Affiliate: James Analytis| Summary:Kitaev iridates have been proposed as candidates for realizing an elusive quantum spin liquid (QSL) state, in which strong spin-orbit coupling and bond-directional exchange generate a highly frustrated and entangled ground state. However, all physical systems proposed to host this ground state, including Li$_2$IrO$_3$, Na$_2$IrO$_3$, and RuCl$_3$, develop magnetic order at […]
Kavli Affiliate: James Analytis| Summary:Kitaev iridates have emerged as an important class of spin-orbit-entangled quantum materials in which bond-directional exchange interactions generate strong magnetic frustration and unconventional correlated states. Rather than realizing simple ordered magnets, members of the alpha,beta,gamma-Li2IrO3 family exhibit fragile and highly anisotropic magnetic behavior, including incommensurate counter-rotating order, strong field sensitivity, and […]
Kavli Affiliate: Paul Alivisatos | Summary:Fluorescent spin qubits are central building blocks of quantum technologies. Placing these qubits at surfaces maximizes coupling to nearby spins and fields, enabling nanoscale sensing and facilitating integration with photonic and superconducting devices. However, reducing the dimensions or size of established qubit systems without sacrificing the qubit performance or degrading […]
Kavli Affiliate: Naomi Ginsberg | Summary:diffpy$.$morph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs of spectra and look for meaningful changes that might indicate underlying chemical, structural, or other modifications. The challenge is that the difference curve […]