• 不 限
  • 期刊论文
  • 硕博论文
  • 会议论文
  • 报 纸
  • 英文论文
  2. 您的位置
  3. 首页
  4. 会议论文
  5. A Highly Efficient Global Minimum Program for Structural Searches Using Basin-Hopping Algorithm

A Highly Efficient Global Minimum Program for Structural Searches Using Basin-Hopping Algorithm

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户：langya925
【摘 要】
：
The global optimization of lowest-energy structures of atomic and molecular clusters is of great importance in cluster and surface science.We have developed a Basin-Hopping program (TGMin) with severa
【作 者】
：
Ya-Fan Zhao Jun Li 
【机 构】
：
Department of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering of the M
【出 处】
：
2012年理论与高性能计算化学国际会议(ICT-HPCC12)
【发表日期】
：
2012年7期
下载到本地 , 更方便阅读
下载此文 赞助VIP
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The global optimization of lowest-energy structures of atomic and molecular clusters is of great importance in cluster and surface science.We have developed a Basin-Hopping program (TGMin) with several types of geometry constraints and a pre-relaxation function.With these constraints and pre-relaxation,the cluster structures generated by Basin-Hopping algorithm are consistent with chemical intuition.
其他文献
Catalytic CO Oxidation on Cun and CunO (n = 6, 7) Clusters
We explore the mechanism of CO oxidation on Cun and CunO (n = 6,7) clusters including both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) based on spin–polarized density functional theory calculations
会议
CO oxidationCopperCopper oxideClusterDensity functional theory
Theoretical Study of Vibrational Spectra of Potassium Thiocyanate CN Stretch in Aqueous Solution
Ionic aqueous solution has always been a system being extensively researched due to its widely application in electrochemistry,biochemistry and environmental chemistry.The infrared spectrum of C-N str
会议
Potassium thiocyanateVibrational spectraCombined quantum mechanical and molecu
Nonadiabatic ab initio Molecular Dynamics of Photoisomerization in Bridged Azobenzene
The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory.In the geometry optimizations and potential e
会议
bridged azobenzenesurface hoppingdynamicsconical intersectionphotoisomerizat
Theoretical studies of spectra and electronic-vibrational coupling of molecular aggregates in photos
Photosynthesis is by far the most important process in transforming energy from solar radiation into chemical energy for life on Earth.Electronic-vibrational coupling plays an important role in the ph
会议
Spectral densityAbsorption spectraEmission spectraMD simulationHEOM
Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface
Grasping the fundamentals of graphene growth is vital for graphene synthesis.By employing classical molecular dynamics with the ReaxFF potential,we have investigated the evolution of carbon structures
会议
Surface adsorption and carrier control in LaAlO3/SrTiO3 heterointerface
Surface molecule and atom adsorption behaviors in LAO/STO heterointerface have been investigated with density functional theory (DFT) calculations.The results indicate surface polar molecule adsorptio
会议
LaAlO3/SrTiO32DEGSurface adsorptionCarrier control
Anisotropic Mobilities in Organic Semiconductors
Organic semiconductors have attracted comprehensive interest among researchers all over the world,in particular as active components in organic electronic devices and molecular electronics.Compared wi
会议
Organic semiconductorsorientation functionanisotropic mobility
Hydrogen Bonding in the Electronic Excited State
Here,I will show our recent advances in electronic excited-state hydrogen bonding dynamics and the significant role of electronic excited-state hydrogen bonding on internal conversion (IC),electronic
会议
Theoretical Studies of the Ground and Excited State Properties of Perylene Tetracarboxylic Acid Bisi
The crystal structures and the visible light absorption properties of 3,4:9,10-perylene tetracarboxylic acid bisimide (PBI) derivates are investigated theoretically.Dispersioncorrected density functio
会议
PBIdispersioncorrected DFTTDHFexcitation energies
Structure and Magnetism of Multinuclear Vanadium - Pentacene Sandwich Clusters and Their 1D Molecula
Two types of multinuclear sandwich clusters (V3)nPenn+1,(V4)nPenn+1 (Pen = Pentacene; n = 1,2) and their corresponding infinite one-dimensional (1D) molecular wires ([V3Pen]∞,[V4Pen]∞) are investigate
会议