Works matching IS 1432881X AND DT 2011 AND VI 130 AND IP 2/3

Results: 44

An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 153, doi. 10.1007/s00214-011-0944-6

By:

Singh, Raman;
Tsuneda, Takao;
Hirao, Kimihiko

Publication type:

Article

Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 161, doi. 10.1007/s00214-011-0949-1

By:

Poolmee, Potjaman;
Ehara, Masahiro;
Nakatsuji, Hiroshi

Publication type:

Article

An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 187, doi. 10.1007/s00214-011-0953-5

By:

Sutcliffe, Brian

Publication type:

Article

Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 175, doi. 10.1007/s00214-011-0950-8

By:

Hasegawa, Jun-ya;
Matsuda, Kenji

Publication type:

Article

First-principles studies on doped graphene as anode materials in lithium-ion batteries.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 209, doi. 10.1007/s00214-011-0961-5

By:

Wu, D.;
Li, Y.;
Zhou, Z.

Publication type:

Article

The role of the heteroatom ( X = Si, P, and S) on the reactivity of {γ-[(HO)Ru(μ-OH)Ru(HO)][ XWO]} with the O molecule.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 197, doi. 10.1007/s00214-011-0959-z

By:

Kuznetsov, Aleksey;
Geletii, Yurii;
Hill, Craig;
Morokuma, Keiji;
Musaev, Djamaladdin

Publication type:

Article

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.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 215, doi. 10.1007/s00214-011-0962-4

By:

Takenaka, Norio;
Kitamura, Yukichi;
Koyano, Yoshiyuki;
Asada, Toshio;
Nagaoka, Masataka

Publication type:

Article

Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 237, doi. 10.1007/s00214-011-0966-0

By:

Ichikawa, Kazuhide;
Wagatsuma, Ayumu;
Kurokawa, Yusaku;
Sakaki, Shigeyoshi;
Tachibana, Akitomo

Publication type:

Article

Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 227, doi. 10.1007/s00214-011-0963-3

By:

Mishima, Kenji;
Segawa, Hiroshi;
Yamashita, Koichi

Publication type:

Article

Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 251, doi. 10.1007/s00214-011-0967-z

By:

Chan, Bun;
Radom, Leo

Publication type:

Article

Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg, Cd, and Zn) and neutral and deprotonated cysteines.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 279, doi. 10.1007/s00214-011-0975-z

By:

Mori, Seiji;
Endoh, Takahiro;
Yaguchi, Yuki;
Shimizu, Yuuhei;
Kishi, Takayoshi;
Yanai, Tetsuya

Publication type:

Article

A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 305, doi. 10.1007/s00214-011-0977-x

By:

Harabuchi, Yu;
Taketsugu, Tetsuya

Publication type:

Article

MPI/OpenMP hybrid parallel implementation of second-order Møller-Plesset perturbation theory using numerical quadratures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 317, doi. 10.1007/s00214-011-0980-2

By:

Ishimura, Kazuya;
Ten-no, Seiichiro

Publication type:

Article

Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 299, doi. 10.1007/s00214-011-0976-y

By:

Fernandez, Marvin;
Sato, Hirofumi

Publication type:

Article

The effects of orbital interactions on the geometries of some annelated benzenes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 261, doi. 10.1007/s00214-011-0970-4

By:

Bao, Xiaoguang;
Hrovat, David;
Borden, Weston

Publication type:

Article

Structures and bonding situation of PbX (X = H, F, Cl, Br and I).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 269, doi. 10.1007/s00214-011-0974-0

By:

Shimizu, Taka;
Frenking, Gernot

Publication type:

Article

DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH=CHOLi + CHCl + (THF).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 323, doi. 10.1007/s00214-011-0981-1

By:

Ando, Kaori;
Morokuma, Keiji

Publication type:

Article

Adsorption of catechol on a wet silica surface: density functional theory study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 333, doi. 10.1007/s00214-011-0982-0

By:

Mian, Shabeer;
Gao, Xingfa;
Nagase, Shigeru;
Jang, Joonkyung

Publication type:

Article

Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p- n junctions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 353, doi. 10.1007/s00214-011-0990-0

By:

Yu, Lili;
Yan, Xin;
Li, Hong;
Qin, Rui;
Luo, Guangfu;
Xu, Chengyong;
Zheng, Jiaxin;
Liu, Qihang;
Lu, Jing;
Gao, Zhengxiang;
Wang, Xuefeng

Publication type:

Article

What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (HO) ( n = 1-10).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 341, doi. 10.1007/s00214-011-0989-6

By:

Li, Fengyu;
Wang, Lu;
Zhao, Jijun;
Xie, John;
Riley, Kevin;
Chen, Zhongfang

Publication type:

Article

An MD simulation of the decoy action of Epstein-Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 401, doi. 10.1007/s00214-011-1006-9

By:

Chung, Wilfredo;
Ishida, Toshimasa

Publication type:

Article

Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 371, doi. 10.1007/s00214-011-1001-1

By:

Konno, Y.;
Kudo, T.;
Sakai, S.

Publication type:

Article

Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn-Sham calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 361, doi. 10.1007/s00214-011-0999-4

By:

Ramakrishnan, Raghunathan;
Matveev, Alexei;
Krüger, Sven;
Rösch, Notker

Publication type:

Article

Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: implementation and application.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 411, doi. 10.1007/s00214-011-1008-7

By:

Yoshikawa, Takeshi;
Kobayashi, Masato;
Nakai, Hiromi

Publication type:

Article

Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 385, doi. 10.1007/s00214-011-1004-y

By:

Daido, Masashi;
Koizumi, Akihito;
Shiga, Motoyuki;
Tachikawa, Masanori

Publication type:

Article

Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 393, doi. 10.1007/s00214-011-1005-x

By:

Chi, Qing;
Li, Qian-shu;
Xie, Yaoming;
King, R.;
Schaefer III, Henry

Publication type:

Article

A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 419, doi. 10.1007/s00214-011-1009-6

By:

Janowski, Tomasz;
Pulay, Peter

Publication type:

Article

Application of resolution of identity approximation of second-order Møller-Plesset perturbation theory to three-body fragment molecular orbital method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 449, doi. 10.1007/s00214-011-1021-x

By:

Katouda, Michio

Publication type:

Article

Role of hydrogen bonds in acid-catalyzed hydrolyses of esters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 429, doi. 10.1007/s00214-011-1019-4

By:

Yamabe, Shinichi;
Fukuda, Takeshi;
Ishii, Misao

Publication type:

Article

Binding energy of gas molecule with two pyrazine molecules as organic linker in metal-organic framework: its theoretical evaluation and understanding of determining factors.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 475, doi. 10.1007/s00214-011-1025-6

By:

Deshmukh, Milind;
Sakaki, Shigeyoshi

Publication type:

Article

Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 463, doi. 10.1007/s00214-011-1024-7

By:

Wang, Yong;
Fang, Guoyong;
Ma, Jing;
Jiang, Yuansheng

Publication type:

Article

High-pressure transitions in bulk mercury: a density functional study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 455, doi. 10.1007/s00214-011-1023-8

By:

Biering, S.;
Schwerdtfeger, P.

Publication type:

Article

QM/MM investigation of the degradation mechanism of the electron-transporting layer.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 439, doi. 10.1007/s00214-011-1020-y

By:

Asada, Toshio;
Ohta, Kenichi;
Matsushita, Takeshi;
Koseki, Shiro

Publication type:

Article

'Gold standard' coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 491, doi. 10.1007/s00214-011-1029-2

By:

Rahalkar, Anuja;
Mishra, Brijesh;
Ramanathan, V.;
Gadre, Shridhar

Publication type:

Article

The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 507, doi. 10.1007/s00214-011-1035-4

By:

Ghosh, Manik;
Choi, Cheol

Publication type:

Article

Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 501, doi. 10.1007/s00214-011-1030-9

By:

Ohtsuka, Yuhki;
Nagase, Shigeru

Publication type:

Article

Tuning graphene nanoribbon field effect transistors via controlling doping level.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 483, doi. 10.1007/s00214-011-1026-5

By:

Wang, Lu;
Zheng, Jiaxin;
Zhou, Jing;
Qin, Rui;
Li, Hong;
Mei, Wai-Ning;
Nagase, Shigeru;
Lu, Jing

Publication type:

Article

Water trimer cation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 543, doi. 10.1007/s00214-011-1047-0

By:

Lee, Han;
Kim, Kwang

Publication type:

Article

Electronic stress tensor analysis of hydrogenated palladium clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 531, doi. 10.1007/s00214-011-1044-3

By:

Ichikawa, Kazuhide;
Wagatsuma, Ayumu;
Szarek, Paweł;
Zhou, Chenggang;
Cheng, Hansong;
Tachibana, Akitomo

Publication type:

Article

Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 555, doi. 10.1007/s00214-011-1056-z

By:

Ohkubo, Takahiro;
Iwadate, Yasuhiko;
Kim, Yu;
Henson, Neil;
Choe, Yoong-Kee

Publication type:

Article

Calculated relative yields for ScS@C and YS@C.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 549, doi. 10.1007/s00214-011-1051-4

By:

Slanina, Zdeněk;
Uhlík, Filip;
Lee, Shyi-Long;
Mizorogi, Naomi;
Akasaka, Takeshi;
Adamowicz, Ludwik

Publication type:

Article

Theoretical study of the V(F) + NO(Π) → VO(Σ) + N(S°) reaction compared with the Sc(D) and Ti(F) cases.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 563, doi. 10.1007/s00214-011-1061-2

By:

Lee, Dong-ki;
Park, Young;
Lee, Yoon;
Jeung, Gwang-Hi

Publication type:

Article

A Festschrift in honor of Shigeru Nagase.

Published in:

2011

By:

Slanina, Zdenek;
Frenking, Gernot;
Pulay, Peter;
Sakaki, Shigeyoshi

Publication type:

Editorial

Higher-order correlated calculations based on fragment molecular orbital scheme.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 515, doi. 10.1007/s00214-011-1036-3

By:

Mochizuki, Yuji;
Yamashita, Katsumi;
Nakano, Tatsuya;
Okiyama, Yoshio;
Fukuzawa, Kaori;
Taguchi, Naoki;
Tanaka, Shigenori

Publication type:

Article