Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties Read more about Revised M11 exchange-correlation functional for electronic excitation energies and ground-state properties
Stability, vibrations, and diffusion of hydrogen gas in clathrate hydrates: Insights from ab initio calculations on condensed-phase crystalline structures Read more about Stability, vibrations, and diffusion of hydrogen gas in clathrate hydrates: Insights from ab initio calculations on condensed-phase crystalline structures
Prediction of excited-state properties of oligoacene crystals using fragment-based quantum mechanical method Read more about Prediction of excited-state properties of oligoacene crystals using fragment-based quantum mechanical method
M11plus: A range-separated hybrid meta functional with both local and rung-3.5 correlation terms and high across-the-board accuracy for chemical applications Read more about M11plus: A range-separated hybrid meta functional with both local and rung-3.5 correlation terms and high across-the-board accuracy for chemical applications
Predicting the phase diagram of solid carbon dioxide at high pressure from first principles Read more about Predicting the phase diagram of solid carbon dioxide at high pressure from first principles
Host-guest relative binding affinities at density-functional theory level from semiempirical molecular dynamics simulations Read more about Host-guest relative binding affinities at density-functional theory level from semiempirical molecular dynamics simulations
Computational insights into endo/exo selectivity of the Diels-Alder reaction in explicit solvent at ab initio quantum mechanical/molecular mechanical level Read more about Computational insights into endo/exo selectivity of the Diels-Alder reaction in explicit solvent at ab initio quantum mechanical/molecular mechanical level
Drug-resistance mechanisms of three mutations in anaplastic lymphoma kinase against two inhibitors based on MM/PBSA combined with interaction entropy Read more about Drug-resistance mechanisms of three mutations in anaplastic lymphoma kinase against two inhibitors based on MM/PBSA combined with interaction entropy
Sulfur-substitution-induced base flipping in the DNA duplex Read more about Sulfur-substitution-induced base flipping in the DNA duplex
DeepDDG: Predicting the stability change of protein point mutations using neural networks Read more about DeepDDG: Predicting the stability change of protein point mutations using neural networks