QQ客服 官方微博 反馈留言

浏览/检索结果: 共4条，第1-4条 帮助 限定条件 专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/04 EXCHANGE-CORRELATION POTENTIALS  EXCITATION-ENERGIES  CONFIGURATION-INTERACTION  MOLECULAR CALCULATIONS  PROGRAM PACKAGE  SIZE-CONSISTENT  MODEL  APPROXIMATION  SPECTRA  RADICALS   First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels 期刊论文 journal of chemical physics, 2014 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 DENSITY-FUNCTIONAL THEORY  TAMM-DANCOFF APPROXIMATION  CONICAL INTERSECTIONS  RESPONSE FUNCTIONS  PERTURBATION-THEORY  ENERGY DERIVATIVES  WAVE-FUNCTIONS  QUASI-ENERGY   First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels 期刊论文 journal of chemical physics, 2014 Li, Zhendong; Suo, Bingbing; Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS  DENSITY-FUNCTIONAL THEORY  GAUSSIAN-BASIS SETS  ENERGY DERIVATIVES  RESPONSE FUNCTIONS  WAVE-FUNCTIONS  PROGRAM PACKAGE  QUASI-ENERGY  BDF   Occurrence of atmospheric nitrous acid in the urban area of Beijing (China) 期刊论文 science of the total environment, 2013 Spataro, Francesca; Ianniello, Antonietta; Esposito, Giulio; Allegrini, Ivo; Zhu, Tong; Hu, Min 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 Nitrous acid  Nitrogen oxides  Annular denuder  Heterogeneous chemistry  Hydroxyl radical  Urban area  DIFFERENTIAL OPTICAL-ABSORPTION  HETEROGENEOUS NO2 CONVERSION  RELATIVE-HUMIDITY DEPENDENCE  SIMULATED VERTICAL PROFILES  HYDROXYL RADICAL PRODUCTION  ELECTRONICALLY EXCITED NO2  BOUNDARY-LAYER  FIELD-MEASUREMENTS  OH RADICALS  DENUDER MEASUREMENTS