新闻资讯

新闻资讯

新闻资讯

针尖和衬底效应并重的STM模拟框架

2023-07-27

英文原题：Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matte...
微动力学模型误差来源分析

2023-06-01

第一性原理微动力学模型的可靠性受到DFT计算与微动力学模拟的精度的制约。我们发现，在常见的GGA泛函+平均...
面向分子-金属表面相互作用的精确计算

2023-05-02

英文原题：Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction o...
从“不能太强，不能太弱”到“该强则强，该弱则弱”

2023-04-03

英文原题：Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single...
REST

2023-03-20

张颖教授把REST程序中常使用的一些多维数组的操作和计算功能整理打包，构建了一个类似于Numpy的库，为后续...
首个簇模型边界条件的Bardeen近似STM模拟框架

2023-01-23

扫描隧道显微镜（STM）是最受欢迎的精确表征技术之一。然而，其目前的理论实现通常基于周期性边界条件和Ter...
低温水汽变换反应中Pt合金催化剂理性设计

2022-06-10

英文原题：Towards the Rational Design of Pt-based Alloy Catalysts for the Low-Temperature Water-Gas ...
构建加氢/脱氢反应体系中纳米催化剂的“结构-活性”关系

2021-12-28

在多相催化中，催化剂通常以纳米颗粒的形式存在。根据纳米催化剂的结构准确而快速地预测催化反应活性，构建...
XYG3型双杂化泛函同时实现分子和固体的精准描述

2021-07-20

英文原题：DoublyHybridFunctionalsClosetoChemicalAccuracyforBothFiniteandExtendedSystems:Implementati...
Prof. Dr. Xin Xu has been appointed as the associate editor ...

2020-09-01

JACS Au is a monthly open access multi-disciplinary journal devoted to the publication of manusc...
On the Top Rung of Jacob’s Ladder of Density Functional The...

2020-05-31

According to the classification of Jacob's Ladder proposed by Perdew, density functional approximat...
Identification of Water Hexamer on Cu(111) Surfaces

2020-04-15

While being considered as the building block of ice on a hydrophobic metal surface, the global mini...
NATURAL SCIENCE AWARD 2019

2019-12-10

-2019 Award for Excellence in Scientific Research in Higher Education (Science and Technology), Fi...
The 19th Division for Electronic Structure Theory and Method...

2018-05-05

Prof. Xin Xu, together with Prof. Yi Luo, chaired the 19th division of the 31st CCS Annual Meeting.

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