Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations (English)
- New search for: Ramakrishnan, Raghunathan
- New search for: Matveev, Alexei V.
- New search for: Krüger, Sven
- New search for: Rösch, Notker
- New search for: Ramakrishnan, Raghunathan
- New search for: Matveev, Alexei V.
- New search for: Krüger, Sven
- New search for: Rösch, Notker
In:
Theoretical Chemistry Accounts
;
130
, 2-3
; 361-369
;
2011
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ISSN:
- Article (Journal) / Print
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Title:Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations
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Contributors:Ramakrishnan, Raghunathan ( author ) / Matveev, Alexei V. ( author ) / Krüger, Sven ( author ) / Rösch, Notker ( author )
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Published in:Theoretical Chemistry Accounts ; 130, 2-3 ; 361-369
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Publisher:
- New search for: Springer-Verlag
- New search for: Springer
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Place of publication:Berlin
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Publication date:2011
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Keywords:
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Source:
Table of contents – Volume 130, Issue 2-3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 129
-
A Festschrift in honor of Shigeru NagaseSlanina, Zdenek / Frenking, Gernot / Pulay, Peter / Sakaki, Shigeyoshi et al. | 2011
- 153
-
An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculationsSingh, Raman K. / Tsuneda, Takao / Hirao, Kimihiko et al. | 2011
- 161
-
Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculationsPoolmee, Potjaman / Ehara, Masahiro / Nakatsuji, Hiroshi et al. | 2011
- 175
-
Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphyceneHasegawa, Jun-ya / Matsuda, Kenji et al. | 2011
- 187
-
An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in moleculesSutcliffe, Brian T. et al. | 2011
- 197
-
The role of the heteroatom (X = $ Si^{IV} $, $ P^{V} $, and $ S^{VI} $) on the reactivity of {γ-[($ H_{2} $O)$ Ru^{III} $(μ-OH)2$ Ru^{III} $($ H_{2} $O)][Xn+$ W_{10} $$ O_{36} $]}(8−n)− with the $ O_{2} $ moleculeKuznetsov, Aleksey E. / Geletii, Yurii V. / Hill, Craig L. / Morokuma, Keiji / Musaev, Djamaladdin G. et al. | 2011
- 209
-
First-principles studies on doped graphene as anode materials in lithium-ion batteriesWu, D. H. / Li, Y. F. / Zhou, Z. et al. | 2011
- 215
-
Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solutionTakenaka, Norio / Kitamura, Yukichi / Koyano, Yoshiyuki / Asada, Toshio / Nagaoka, Masataka et al. | 2011
- 227
-
Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cellsMishima, Kenji / Segawa, Hiroshi / Yamashita, Koichi et al. | 2011
- 237
-
Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensorIchikawa, Kazuhide / Wagatsuma, Ayumu / Kurokawa, Yusaku I. / Sakaki, Shigeyoshi / Tachibana, Akitomo et al. | 2011
- 251
-
Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactionsChan, Bun / Radom, Leo et al. | 2011
- 261
-
The effects of orbital interactions on the geometries of some annelated benzenesBao, Xiaoguang / Hrovat, David A. / Borden, Weston Thatcher et al. | 2011
- 269
-
Structures and bonding situation of $ Pb_{2} $$ X_{2} $ (X = H, F, Cl, Br and I)Shimizu, Taka / Frenking, Gernot et al. | 2011
- 279
-
Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species ($ Hg^{2+} $, $ Cd^{2+} $, and $ Zn^{2+} $) and neutral and deprotonated cysteinesMori, Seiji / Endoh, Takahiro / Yaguchi, Yuki / Shimizu, Yuuhei / Kishi, Takayoshi / Yanai, Tetsuya K. et al. | 2011
- 299
-
Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD studyFernandez, Marvin Jose F. / Sato, Hirofumi et al. | 2011
- 305
-
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathwayHarabuchi, Yu / Taketsugu, Tetsuya et al. | 2011
- 317
-
MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadraturesIshimura, Kazuya / Ten-no, Seiichiro et al. | 2011
- 323
-
DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for $ CH_{2} $=CHOLi + $ CH_{3} $Cl + (THF)0–6Ando, Kaori / Morokuma, Keiji et al. | 2011
- 333
-
Adsorption of catechol on a wet silica surface: density functional theory studyMian, Shabeer Ahmad / Gao, Xingfa / Nagase, Shigeru / Jang, Joonkyung et al. | 2011
- 341
-
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for ($ H_{2} $O)n (n = 1–10)Li, Fengyu / Wang, Lu / Zhao, Jijun / Xie, John Rui-Hua / Riley, Kevin E. / Chen, Zhongfang et al. | 2011
- 353
-
Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctionsYu, Lili / Yan, Xin / Li, Hong / Qin, Rui / Luo, Guangfu / Xu, Chengyong / Zheng, Jiaxin / Liu, Qihang / Lu, Jing / Gao, Zhengxiang et al. | 2011
- 361
-
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculationsRamakrishnan, Raghunathan / Matveev, Alexei V. / Krüger, Sven / Rösch, Notker et al. | 2011
- 371
-
Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analoguesKonno, Y. / Kudo, T. / Sakai, S. et al. | 2011
- 385
-
Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pairDaido, Masashi / Koizumi, Akihito / Shiga, Motoyuki / Tachikawa, Masanori et al. | 2011
- 393
-
Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structuresChi, Qing Kui / Li, Qian-shu / Xie, Yaoming / King, R. Bruce / Schaefer III, Henry F. et al. | 2011
- 401
-
An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3Chung, Wilfredo Credo / Ishida, Toshimasa et al. | 2011
- 411
-
Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and applicationYoshikawa, Takeshi / Kobayashi, Masato / Nakai, Hiromi et al. | 2011
- 419
-
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbonsJanowski, Tomasz / Pulay, Peter et al. | 2011
- 429
-
Role of hydrogen bonds in acid-catalyzed hydrolyses of estersYamabe, Shinichi / Fukuda, Takeshi / Ishii, Misao et al. | 2011
- 439
-
QM/MM investigation of the degradation mechanism of the electron-transporting layerAsada, Toshio / Ohta, Kenichi / Matsushita, Takeshi / Koseki, Shiro et al. | 2011
- 449
-
Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital methodKatouda, Michio et al. | 2011
- 455
-
High-pressure transitions in bulk mercury: a density functional studyBiering, S. / Schwerdtfeger, P. et al. | 2011
- 463
-
Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculationsWang, Yong / Fang, Guoyong / Ma, Jing / Jiang, Yuansheng et al. | 2011
- 475
-
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factorsDeshmukh, Milind M. / Sakaki, Shigeyoshi et al. | 2011
- 483
-
Tuning graphene nanoribbon field effect transistors via controlling doping levelWang, Lu / Zheng, Jiaxin / Zhou, Jing / Qin, Rui / Li, Hong / Mei, Wai-Ning / Nagase, Shigeru / Lu, Jing et al. | 2011
- 491
-
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approachRahalkar, Anuja P. / Mishra, Brijesh K. / Ramanathan, V. / Gadre, Shridhar R. et al. | 2011
- 501
-
Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculationsOhtsuka, Yuhki / Nagase, Shigeru et al. | 2011
- 507
-
The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surfaceGhosh, Manik Kumer / Choi, Cheol Ho et al. | 2011
- 515
-
Higher-order correlated calculations based on fragment molecular orbital schemeMochizuki, Yuji / Yamashita, Katsumi / Nakano, Tatsuya / Okiyama, Yoshio / Fukuzawa, Kaori / Taguchi, Naoki / Tanaka, Shigenori et al. | 2011
- 531
-
Electronic stress tensor analysis of hydrogenated palladium clustersIchikawa, Kazuhide / Wagatsuma, Ayumu / Szarek, Paweł / Zhou, Chenggang / Cheng, Hansong / Tachibana, Akitomo et al. | 2011
- 543
-
Water trimer cationLee, Han Myoung / Kim, Kwang S. et al. | 2011
- 549
-
Calculated relative yields for $ Sc_{2} $S@$ C_{82} $ and $ Y_{2} $S@$ C_{82} $Slanina, Zdeněk / Uhlík, Filip / Lee, Shyi-Long / Mizorogi, Naomi / Akasaka, Takeshi / Adamowicz, Ludwik et al. | 2011
- 555
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Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulationsOhkubo, Takahiro / Iwadate, Yasuhiko / Kim, Yu Seung / Henson, Neil / Choe, Yoong-Kee et al. | 2011
- 563
-
Theoretical study of the V(4F) + NO(2$ Π_{r} $) → VO(4$ Σ^{−} $) + N(4S°) reaction compared with the Sc(2D) and Ti(3F) casesLee, Dong-ki / Park, Young Choon / Lee, Yoon Sup / Jeung, Gwang-Hi et al. | 2011