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Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnOJOURNAL OF PHYSICAL CHEMISTRY CIF3.22018-11-1410OAAI
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Embedded-cluster calculations in a numeric atomic orbital density-functional theory frameworkJOURNAL OF CHEMICAL PHYSICSIF3.12014-07-1046OAAI
ChemShell-a modular software package for QM/MM simulationsWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCEIF272013-07-19438OAAI
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet ageJOURNAL OF CHEMINFORMATICSIF5.72011-10-1445OAAI
Acceleration of the GAMESS-UK Electronic Structure Package on Graphical Processing UnitsJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82011-05-0350PREAI
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The growth of copper clusters over ZnO: The competition between planar and polyhedral clustersJOURNAL OF PHYSICAL CHEMISTRY CIF3.22008-04-1825PREAI
Superlinearly converging dimer method for transition state searchJOURNAL OF CHEMICAL PHYSICSIF3.12008-01-07344PREAI
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Formation of heteroatom active sites in zeolites by hydrolysis and inversionANGEWANDTE CHEMIE-INTERNATIONAL EDITIONIF16.92006-02-2030PREAI
Designing intermolecular interactions between halogenated peripheries of inorganic and organic molecules:: Electrostatically directed M-X•••X′-C halogen bondsANGEWANDTE CHEMIE-INTERNATIONAL EDITIONIF16.92006-01-05160PREAI
On the performance of molecular dynamics applications on current high-end systems关于分子动力学在当前高端系统上的应用性能PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCESIF3.72005-07-2020PREAI
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