| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons
|
Janowski, Tomasz
|
|
2011
|
130 |
2-3 |
p. 419-427
|
artikel
|
| 2 |
Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues
|
Konno, Y.
|
|
2011
|
130 |
2-3 |
p. 371-383
|
artikel
|
| 3 |
Adsorption of catechol on a wet silica surface: density functional theory study
|
Mian, Shabeer Ahmad
|
|
2011
|
130 |
2-3 |
p. 333-339
|
artikel
|
| 4 |
A Festschrift in honor of Shigeru Nagase
|
Slanina, Zdenek
|
|
2011
|
130 |
2-3 |
p. 129-152
|
artikel
|
| 5 |
An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules
|
Sutcliffe, Brian T.
|
|
2011
|
130 |
2-3 |
p. 187-195
|
artikel
|
| 6 |
An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations
|
Singh, Raman K.
|
|
2011
|
130 |
2-3 |
p. 153-160
|
artikel
|
| 7 |
An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3
|
Chung, Wilfredo Credo
|
|
2011
|
130 |
2-3 |
p. 401-410
|
artikel
|
| 8 |
Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method
|
Katouda, Michio
|
|
2011
|
130 |
2-3 |
p. 449-453
|
artikel
|
| 9 |
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway
|
Harabuchi, Yu
|
|
2011
|
130 |
2-3 |
p. 305-315
|
artikel
|
| 10 |
Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions
|
Chan, Bun
|
|
2011
|
130 |
2-3 |
p. 251-260
|
artikel
|
| 11 |
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors
|
Deshmukh, Milind M.
|
|
2011
|
130 |
2-3 |
p. 475-482
|
artikel
|
| 12 |
Calculated relative yields for Sc2S@C82 and Y2S@C82
|
Slanina, Zdeněk
|
|
2011
|
130 |
2-3 |
p. 549-554
|
artikel
|
| 13 |
DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH2=CHOLi + CH3Cl + (THF)0–6
|
Ando, Kaori
|
|
2011
|
130 |
2-3 |
p. 323-331
|
artikel
|
| 14 |
Electronic stress tensor analysis of hydrogenated palladium clusters
|
Ichikawa, Kazuhide
|
|
2011
|
130 |
2-3 |
p. 531-542
|
artikel
|
| 15 |
Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations
|
Wang, Yong
|
|
2011
|
130 |
2-3 |
p. 463-473
|
artikel
|
| 16 |
First-principles studies on doped graphene as anode materials in lithium-ion batteries
|
Wu, D. H.
|
|
2011
|
130 |
2-3 |
p. 209-213
|
artikel
|
| 17 |
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
|
Rahalkar, Anuja P.
|
|
2011
|
130 |
2-3 |
p. 491-500
|
artikel
|
| 18 |
Higher-order correlated calculations based on fragment molecular orbital scheme
|
Mochizuki, Yuji
|
|
2011
|
130 |
2-3 |
p. 515-530
|
artikel
|
| 19 |
High-pressure transitions in bulk mercury: a density functional study
|
Biering, S.
|
|
2011
|
130 |
2-3 |
p. 455-462
|
artikel
|
| 20 |
Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor
|
Ichikawa, Kazuhide
|
|
2011
|
130 |
2-3 |
p. 237-250
|
artikel
|
| 21 |
Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application
|
Yoshikawa, Takeshi
|
|
2011
|
130 |
2-3 |
p. 411-417
|
artikel
|
| 22 |
MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures
|
Ishimura, Kazuya
|
|
2011
|
130 |
2-3 |
p. 317-321
|
artikel
|
| 23 |
Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctions
|
Yu, Lili
|
|
2011
|
130 |
2-3 |
p. 353-359
|
artikel
|
| 24 |
Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair
|
Daido, Masashi
|
|
2011
|
130 |
2-3 |
p. 385-391
|
artikel
|
| 25 |
Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations
|
Poolmee, Potjaman
|
|
2011
|
130 |
2-3 |
p. 161-173
|
artikel
|
| 26 |
Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations
|
Ohtsuka, Yuhki
|
|
2011
|
130 |
2-3 |
p. 501-505
|
artikel
|
| 27 |
QM/MM investigation of the degradation mechanism of the electron-transporting layer
|
Asada, Toshio
|
|
2011
|
130 |
2-3 |
p. 439-448
|
artikel
|
| 28 |
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
|
Mori, Seiji
|
|
2011
|
130 |
2-3 |
p. 279-297
|
artikel
|
| 29 |
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
|
Takenaka, Norio
|
|
2011
|
130 |
2-3 |
p. 215-226
|
artikel
|
| 30 |
Role of hydrogen bonds in acid-catalyzed hydrolyses of esters
|
Yamabe, Shinichi
|
|
2011
|
130 |
2-3 |
p. 429-438
|
artikel
|
| 31 |
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations
|
Ramakrishnan, Raghunathan
|
|
2011
|
130 |
2-3 |
p. 361-369
|
artikel
|
| 32 |
Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study
|
Fernandez, Marvin Jose F.
|
|
2011
|
130 |
2-3 |
p. 299-304
|
artikel
|
| 33 |
Structures and bonding situation of Pb2X2 (X = H, F, Cl, Br and I)
|
Shimizu, Taka
|
|
2011
|
130 |
2-3 |
p. 269-277
|
artikel
|
| 34 |
The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface
|
Ghosh, Manik Kumer
|
|
2011
|
130 |
2-3 |
p. 507-513
|
artikel
|
| 35 |
The effects of orbital interactions on the geometries of some annelated benzenes
|
Bao, Xiaoguang
|
|
2011
|
130 |
2-3 |
p. 261-268
|
artikel
|
| 36 |
Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells
|
Mishima, Kenji
|
|
2011
|
130 |
2-3 |
p. 227-236
|
artikel
|
| 37 |
Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene
|
Hasegawa, Jun-ya
|
|
2011
|
130 |
2-3 |
p. 175-185
|
artikel
|
| 38 |
Theoretical study of the V(4F) + NO(2Πr) → VO(4Σ−) + N(4S°) reaction compared with the Sc(2D) and Ti(3F) cases
|
Lee, Dong-ki
|
|
2011
|
130 |
2-3 |
p. 563-570
|
artikel
|
| 39 |
The role of the heteroatom (X = SiIV, PV, and SVI) on the reactivity of {γ-[(H2O)RuIII(μ-OH)2RuIII(H2O)][Xn+W10O36]}(8−n)− with the O2 molecule
|
Kuznetsov, Aleksey E.
|
|
2011
|
130 |
2-3 |
p. 197-207
|
artikel
|
| 40 |
Tuning graphene nanoribbon field effect transistors via controlling doping level
|
Wang, Lu
|
|
2011
|
130 |
2-3 |
p. 483-489
|
artikel
|
| 41 |
Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations
|
Ohkubo, Takahiro
|
|
2011
|
130 |
2-3 |
p. 555-561
|
artikel
|
| 42 |
Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures
|
Chi, Qing Kui
|
|
2011
|
130 |
2-3 |
p. 393-400
|
artikel
|
| 43 |
Water trimer cation
|
Lee, Han Myoung
|
|
2011
|
130 |
2-3 |
p. 543-548
|
artikel
|
| 44 |
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)
|
Li, Fengyu
|
|
2011
|
130 |
2-3 |
p. 341-352
|
artikel
|
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