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30 积分 2023-08-29 加入
Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer
4天前
已完结
Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study
5天前
已完结
Enhanced Predictions for the Experimental Photophysical Data Using the Featurized Schnet-Bondstep Approach
28天前
已完结
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
1个月前
已完结
Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs
1个月前
已完结
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
2个月前
已完结
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
2个月前
已完结
On the evaluation of analytic energy derivatives for correlated wave functions
2个月前
已完结
Adiabatic time-dependent density functional methods for excited state properties
3个月前
已完结
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm–Dancoff Approximation and Range-Separated Hybrid Functionals
3个月前
已完结
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