欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
同期刊论文项目
同项目期刊论文
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-
Metal complexes as templates: syntheses, structures, and luminescent properties of two zinc phosphon
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Prop
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spi
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Func
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative s
Computer Simulation Studies of Aβ37–42 Aggregation Thermodynamics and Kinetics in Water and Salt Sol
Synthesis of Isoreticular Zinc(II)-Phosphonocarboxylate Frameworks and Their Application in the Frie
A flexible porous metal-azolate framework constructed by [Cu-3(mu(3)-OH)(mu(2)-O)(triazolate)(2)](+)
Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Ty
Simple Theoretical Model for Ion Cooperativity in Aqueous Solutions of Simple Inorganic Salts and It
Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(
Ion cooperativity and the effect of salts on polypeptide structure - a molecular dynamics study of B
A zinc(II) metal-organic framework based on triazole and dicarboxylate ligands for selective adsorpt
Microscopic Origin of the Deviation from Stokes–Einstein Behavior Observed in Dynamics of the KSCN A
Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fis
Solvothermal in situ synthesis of cyanide-containing ternary silver(I) coordination polymers and the
Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various In
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid D
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation,
Two Novel Zinc(II) Metal-Organic Frameworks Based on Triazole-Carboxylate Shared Paddle-Wheel Units:
A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Wa
Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemic
位置：