Volume 130, Issue 2-3 | Theoretical Chemistry Accounts

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Volume 130, Issue 2-3

October 2011

Nagase Festschrift Issue

44 articles in this issue

A Festschrift in honor of Shigeru Nagase
Zdenek Slanina
Gernot Frenking
Shigeyoshi Sakaki
Introduction 02 November 2011 Pages: 129 - 152
An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations
Raman K. Singh
Takao Tsuneda
Kimihiko Hirao
Regular Article 04 May 2011 Pages: 153 - 160
Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations
Potjaman Poolmee
Masahiro Ehara
Hiroshi Nakatsuji
Regular Article 07 May 2011 Pages: 161 - 173
Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene
Jun-ya Hasegawa
Kenji Matsuda
Regular Article 11 May 2011 Pages: 175 - 185
An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules
Brian T. Sutcliffe
Regular Article 10 May 2011 Pages: 187 - 195
The role of the heteroatom (X = Si^IV, P^V, and S^VI) on the reactivity of {γ-[(H₂O)Ru^III(μ-OH)₂Ru^III(H₂O)][X ⁿ⁺W₁₀O₃₆]}⁽⁸⁻ⁿ⁾⁻ with the O₂ molecule
Aleksey E. Kuznetsov
Yurii V. Geletii
Djamaladdin G. Musaev
Regular Article 25 May 2011 Pages: 197 - 207
First-principles studies on doped graphene as anode materials in lithium-ion batteries
D. H. Wu
Y. F. Li
Z. Zhou
Regular Article 25 May 2011 Pages: 209 - 213
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 solution
Norio Takenaka
Yukichi Kitamura
Masataka Nagaoka
Regular Article 31 May 2011 Pages: 215 - 226
Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells
Kenji Mishima
Hiroshi Segawa
Koichi Yamashita
Regular Article 03 June 2011 Pages: 227 - 236
Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor
Kazuhide Ichikawa
Ayumu Wagatsuma
Akitomo Tachibana
Regular Article 03 June 2011 Pages: 237 - 250
Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions
Bun Chan
Leo Radom
Regular Article 04 June 2011 Pages: 251 - 260
The effects of orbital interactions on the geometries of some annelated benzenes
Xiaoguang Bao
David A. Hrovat
Weston Thatcher Borden
Regular Article 24 June 2011 Pages: 261 - 268
Structures and bonding situation of Pb₂X₂ (X = H, F, Cl, Br and I)
Taka Shimizu
Gernot Frenking
Regular Article 28 June 2011 Pages: 269 - 277
Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg²⁺, Cd²⁺, and Zn²⁺) and neutral and deprotonated cysteines
Seiji Mori
Takahiro Endoh
Tetsuya K. Yanai
Regular Article 23 June 2011 Pages: 279 - 297
Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study
Marvin Jose F. Fernandez
Hirofumi Sato
Regular Article 24 June 2011 Pages: 299 - 304
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway
Yu Harabuchi
Tetsuya Taketsugu
Regular Article 24 June 2011 Pages: 305 - 315
MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures
Kazuya Ishimura
Seiichiro Ten-no
Regular Article 24 June 2011 Pages: 317 - 321
DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH₂=CHOLi + CH₃Cl + (THF)_0–6
Kaori Ando
Keiji Morokuma
Regular Article 29 June 2011 Pages: 323 - 331
Adsorption of catechol on a wet silica surface: density functional theory study
Shabeer Ahmad Mian
Xingfa Gao
Joonkyung Jang
Regular Article 30 June 2011 Pages: 333 - 339
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H₂O)_n (n = 1–10)
Fengyu Li
Lu Wang
Zhongfang Chen
Regular Article 27 July 2011 Pages: 341 - 352
Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctions
Lili Yu
Xin Yan
Xuefeng Wang
Regular Article 19 July 2011 Pages: 353 - 359
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations
Raghunathan Ramakrishnan
Alexei V. Matveev
Notker Rösch
Regular Article 29 July 2011 Pages: 361 - 369
Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues
Y. Konno
T. Kudo
S. Sakai
Regular Article 29 July 2011 Pages: 371 - 383
Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair
Masashi Daido
Akihito Koizumi
Masanori Tachikawa
Regular Article 04 August 2011 Pages: 385 - 391
Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures
Qing Kui Chi
Qian-shu Li
Henry F. Schaefer III
Regular Article 06 August 2011 Pages: 393 - 400
An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3
Wilfredo Credo Chung
Toshimasa Ishida
Regular Article 28 July 2011 Pages: 401 - 410
Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application
Takeshi Yoshikawa
Masato Kobayashi
Hiromi Nakai
Regular Article 03 August 2011 Pages: 411 - 417
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons
Tomasz Janowski
Peter Pulay
Regular Article 06 August 2011 Pages: 419 - 427
Role of hydrogen bonds in acid-catalyzed hydrolyses of esters
Shinichi Yamabe
Takeshi Fukuda
Misao Ishii
Regular Article 26 August 2011 Pages: 429 - 438
QM/MM investigation of the degradation mechanism of the electron-transporting layer
Toshio Asada
Kenichi Ohta
Shiro Koseki
Regular Article 31 August 2011 Pages: 439 - 448
Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method
Michio Katouda
Regular Article 25 August 2011 Pages: 449 - 453
High-pressure transitions in bulk mercury: a density functional study
S. Biering
P. Schwerdtfeger
Regular Article 21 September 2011 Pages: 455 - 462
Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations
Yong Wang
Guoyong Fang
Yuansheng Jiang
Regular Article 28 August 2011 Pages: 463 - 473
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors
Milind M. Deshmukh
Shigeyoshi Sakaki
Regular Article 28 August 2011 Pages: 475 - 482
Tuning graphene nanoribbon field effect transistors via controlling doping level
Lu Wang
Jiaxin Zheng
Jing Lu
Regular Article 30 August 2011 Pages: 483 - 489
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
Anuja P. Rahalkar
Brijesh K. Mishra
Shridhar R. Gadre
Regular Article 15 September 2011 Pages: 491 - 500
Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations
Yuhki Ohtsuka
Shigeru Nagase
Regular Article 16 September 2011 Pages: 501 - 505
The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface
Manik Kumer Ghosh
Cheol Ho Choi
Regular Article 15 September 2011 Pages: 507 - 513
Higher-order correlated calculations based on fragment molecular orbital scheme
Yuji Mochizuki
Katsumi Yamashita
Shigenori Tanaka
Regular Article 05 October 2011 Pages: 515 - 530
Electronic stress tensor analysis of hydrogenated palladium clusters
Kazuhide Ichikawa
Ayumu Wagatsuma
Akitomo Tachibana
Regular Article 01 October 2011 Pages: 531 - 542
Water trimer cation
Han Myoung Lee
Kwang S. Kim
Regular Article 01 October 2011 Pages: 543 - 548
Calculated relative yields for Sc₂S@C₈₂ and Y₂S@C₈₂
Zdeněk Slanina
Filip Uhlík
Ludwik Adamowicz
Regular Article 04 October 2011 Pages: 549 - 554
Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations
Takahiro Ohkubo
Yasuhiko Iwadate
Yoong-Kee Choe
Regular Article 04 October 2011 Pages: 555 - 561
Theoretical study of the V(⁴F) + NO(²Π_r) → VO(⁴Σ⁻) + N(⁴S°) reaction compared with the Sc(²D) and Ti(³F) cases
Dong-ki Lee
Young Choon Park
Gwang-Hi Jeung
Regular Article 18 October 2011 Pages: 563 - 570