1 Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
来源:PHYS REV LETT( P 0031-9007 E 1079-7114 ) 发表时间: 2010/07
类型:期刊论文 为本人加分:22806.051711
2 Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
来源:ANGEW CHEM INT EDIT( P 1433-7851 E 1521-3773 ) 发表时间: 2013/01
类型:期刊论文 为本人加分:14555.366260
3 Benchmark of GW methods for azabenzenes
来源:PHYS REV B( P 2469-9950 E 2469-9969 ) 发表时间: 2012/12
类型:期刊论文 为本人加分:11859.418818
4 Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW ..
来源:J CHEM THEORY COMPUT( P 1549-9618 E 1549-9626 ) 发表时间: 2016/02
类型:期刊论文 为本人加分:9371.283385
5 Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic P..
来源:J CHEM THEORY COMPUT( P 1549-9618 E 1549-9626 ) 发表时间: 2011/12
类型:期刊论文 为本人加分:8316.893514
6 Electronic structure of copper phthalocyanine from G(0)W(0) calculations
来源:PHYS REV B( P 2469-9950 E 2469-9969 ) 发表时间: 2011/11
类型:期刊论文 为本人加分:7138.599061
7 GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
来源:J CHEM THEORY COMPUT( P 1549-9618 E 1549-9626 ) 发表时间: 2018/04
类型:期刊论文 为本人加分:5699.933398
8 Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters
来源:PHYS REV LETT( P 0031-9007 E 1079-7114 ) 发表时间: 2012/03
类型:期刊论文 为本人加分:5422.824830
9 Electronic structure of copper phthalocyanine: A comparative density functional theory study
来源:J CHEM PHYS( P 0021-9606 E 1089-7690 ) 发表时间: 2008/04
类型:期刊论文 为本人加分:5049.458335
10 Machine learning the Hubbard U parameter in DFT plus U using Bayesian optimization
来源:NPJ COMPUT MATER( P E 2057-3960 ) 发表时间: 2020/12
类型:期刊论文 为本人加分:4896.498471