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Nature Chemistry2020引用: 464
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems论文
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Generalized Unitary Coupled Cluster Wave functions for Quantum Computation论文
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ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost论文
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Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure论文
Physical review. A/Physical review, A2017引用: 320
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Journal of Chemical Theory and Computation2016引用: 224
Communication: Fitting potential energy surfaces with fundamental invariant neural network论文
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Quantum chemistry structures and properties of 134 kilo molecules论文
Scientific Data2014引用: 2.0K
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?论文
Journal of Chemical Theory and Computation2013引用: 477
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning论文
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Physical Review Letters2012引用: 221
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations论文
Journal of Chemical Theory and Computation2012引用: 249
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies论文
The Journal of Physical Chemistry B2009引用: 528
Architecture of Qbox: A scalable first-principles molecular dynamics code论文
IBM Journal of Research and Development2008引用: 268
Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets论文
Journal of Computational Chemistry2007引用: 595
Optimization of quantum Monte Carlo wave functions by energy minimization论文
The Journal of Chemical Physics2007引用: 268
Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods论文
Industrial & Engineering Chemistry Research2006引用: 436
Quasirelativistic theory equivalent to fully relativistic theory论文
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Hierarchical approach based on stochastic decoupling to dissipative systems论文
Chemical Physics Letters2004引用: 256
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