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28 积分 2023-08-29 加入
Will self-driving ‘robot labs’ replace biologists? Paper sparks debate
7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
7天前
已完结
Neural model predictive control of nonlinear chemical processes
9天前
已完结
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
21天前
已完结
Linear-scaling time-dependent density-functional theory in the linear response formalism
28天前
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
1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
1个月前
已完结
Resonant nonlinear polarizabilities in the time-dependent density functional theory
1个月前
已完结
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