| 查看: 400 | 回复: 1 | |||
[交流]
【整理】PCCP上的09年的TDDFT专辑 已有1人参与
|
|
按照DOI可以很容易的找到需要的文章 Guest Editors: Miguel A. L. Marques and Angel Rubio On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study Matteo Guglielmi, Ivano Tavernelli and Ursula Rothlisberger, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b903136g Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study Eneritz Muguruza González, Leonardo Guidoni and Carla Molteni, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902615k Excitation energies from ground-state densityfunctionals by means of generator coordinates E. Orestes, A. B. F. da Silva and K. Capelle, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902529d A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application Hirotoshi Hirai and Osamu Sugino, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b901144g Wavepacket basis for time-dependent processes and its application to relaxation in resonant electronic transport Peter Bokes, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902501d Can phthalocyanines and their substituted -para- (methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study Angelo Domenico Quartarolo, Ida Lanzo, Emilia Sicilia and Nino Russo, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b819064j Substituent effects on the light-induced C–C and C–Br bond activation in (bisphosphine)( 2-tolane)Pt0 complexes. A TD-DFT study Daniel Escudero, Mariana Assmann, Anne Pospiech, Wolfgang Weigand and Leticia González, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b903603b Photodegradation mechanism of the common nonsteroid anti-inflammatory drug diclofenac and its carbazole photoproduct Klefah A. K. Musa and Leif A. Eriksson, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b900144a Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals Lars Goerigk, Jonas Moellmann and Stefan Grimme, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902315a Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain I. V. Tokatly, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b903666k Photoabsorption spectra from adiabatically exact timedependent density-functional theory in real time Mark Thiele and Stephan Kümmel, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902567g Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange–correlation kernel in the common energy denominator approximation Oleg V. Gritsenko and Evert Jan Baerends, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b903123e Physical signatures of discontinuities of the timedependent exchange–correlation potential Daniel Vieira, K. Capelle and C. A. Ullrich, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902613d Autoionizing resonances in time-dependent density functional theory August J. Krueger and Neepa T. Maitra, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902787d The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TDDFT study Roberto Improta, Camilla Ferrante, Renato Bozio and Vincenzo Barone, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902521a A new generalized Kohn–Sham method for fundamental band-gaps in solids Helen R. Eisenberg and Roi Baer, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902589h |
回复此楼» 猜你喜欢
分子动力学模拟合作需求
已经有0人回复
-
福州大学新能源材料与工程研究院招收2026年入学博士
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有252人回复
-
海南师范大学2026年博士研究生招收 (在职想提升学历人员可报考) 申请考核制
已经有0人回复
-
锂离子电池循环寿命衰减过快，求机理分析与改进思路
已经有2人回复
-
求博导收留
已经有5人回复
-
CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优
已经有4人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士等
已经有18人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有17人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有1人回复
qzhaosdu
金虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 1401.6
- 散金: 2052
- 红花: 7
- 帖子: 1969
- 在线: 263.5小时
- 虫号: 493351
- 注册: 2008-01-10
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
tie要是能打包上来就好啦
2楼2010-09-30 12:32:55