位置：成果数据库 > 期刊 > 期刊详情页
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Func
  • ISSN号：1089-5639
  • 期刊名称：Journal of Physical Chemistry A
  • 时间：2014.10.2
  • 页码：9201-9211
  • 相关项目：自组装的理论与模拟
作者： Su, Neil Qiang|Yang, Weitao|Mori-Sanchez, Paula|Xu, Xin|
同期刊论文项目
自组装的理论与模拟
期刊论文 72 会议论文 9 著作 1
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
Prediction of a multiferroic state with large electric polarization in tensile-strained TbMnO3
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Prop
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spi
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
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
Simple Theory for Salt Effects on the Solubility of Amide
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
XYG3 型双杂化密度泛函方法新进展：从能量到能量的解析梯度
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
XO: An extended ONIOM method for accurate and efficient modeling of large systems
Solvothermal in situ synthesis of cyanide-containing ternary silver(I) coordination polymers and the
Oxidation Mechanism of Si(111)-7 x 7 by Water: A Theoretical Study
Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various In
RRS-PBC: a molecular approach for periodic systems
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid D
Single-Molecule Detection Reveals Knot Sliding in TrmD Denaturation
Self-stopping effects of lithium penetration into silicon nanowires
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation,
新一代密度泛函方法XYG3
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
Formation of acrylates from ethylene and CO<sub>2</sub> on Ni complexes: A mechanistic v
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Wa
Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by
Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemic
Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations
Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dyn
Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting
Robustness in protein folding as revealed by molecular dynamics simulations
分子模拟中的增强抽样方法