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【期刊论文】Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory
杨伟涛
【期刊论文】Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids
【期刊论文】NCIPLOT: a program for plotting non-covalent interaction regions
【期刊论文】Conductive junctions with parallel graphene sheets
【期刊论文】Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction
【期刊论文】λ-Metadynamics Approach To Compute Absolute Solvation Free Energy
【期刊论文】Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function
【期刊论文】Simultaneous-trajectory surface hopping: A parameterfree algorithm for implementing decoherence in nonadiabatic dynamics
【期刊论文】Equilibrium sampling for biomolecules under mechanical tension
【期刊论文】Autocatalytic Intramolecular Isopeptide Bond Formation in Gram-Positive Bacterial Pili: A QM/MM Simulation
【期刊论文】Single-molecule conductance of pyridine-terminated dithienylethene switch molecules
【期刊论文】Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
【期刊论文】Full Reconstruction of a Vectorial Protein Folding Pathway by Atomic Force Microscopy and Molecular Dynamics Simulations
【期刊论文】Predicting the frequency dispersion of electronic hyperpolarizabilities on the basis of absorption data and thomas-kuhn sum rules
【期刊论文】Structural manifestation of the delocalization error of density functional approximations:C4N+2 rings and C20 bowl, cage, and ring isomers
【期刊论文】Elucidating Solvent Contributions to Solution Reactions with Ab Initio QM/MM Methods
【期刊论文】Revealing Non-Covalent Interactions
【期刊论文】Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness
【期刊论文】Time-dependent transport through molecular junctions
【期刊论文】A gradient-directed monte carlo approach for protein design
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