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56 积分 2023-08-29 加入
High-performance calcium sensors for imaging activity in neuronal populations and microcompartments
4天前
已完结
Will self-driving ‘robot labs’ replace biologists? Paper sparks debate
26天前
已完结
The Atomic Density-Based Tight-Binding (aTB) Model: A Robust and Accurate Semiempirical Method Parametrized for H–Ra; Applied to Structures, Vibrational Frequencies, Noncovalent Interactions, and Excited States
26天前
已完结
Neural model predictive control of nonlinear chemical processes
28天前
已完结
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
1个月前
已完结
Linear-scaling time-dependent density-functional theory in the linear response formalism
1个月前
已完结
A Mixed-Precision Approach to a Preconditioned Eigensolver for Efficient Density Functional Calculations on AI-Focused GPUs
1个月前
已完结
A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation
1个月前
已完结
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks
2个月前
已完结
Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation
2个月前
已完结
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