論文

公開件数: 21 件
No. 掲載種別 単著・共著区分 タイトル 著者 誌名 出版者 巻号頁 出版日 ISSN DOI URL 概要
1

相対論的密度汎関数法
常田貴夫
日本コンピュータ化学会誌 特集号「相対論的量子化学とその周辺」


2014/04/01




2

Long-range Correction for Density Functional Theory
T. Tsuneda,K. Hirao
WIREs Computational Molecular Science


2013/11/01




3

Density functional theory for comprehensive orbital energy calculations
A. Nakata,T. Tsuneda
J. Chem. Phys.

139, 1-10
2013/10/01




4

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer
M. A. Addicoat,Y. Nishimura,T. Sato,T. Tsuneda,S. Irle
J. Chem. Theor. Chem.

139, 1-10
2013/09/01




5

Reaction Energetics on Long-range Corrected Density Functional Theory: Diels-Alder Reactions
R. K. Singh,T. Tsuneda
J. Comput. Chem.

34, 379-386
2013/01/01




6

A theoretical investigation on photocatalytic oxidation on the TiO2 surface
S. Suzuki,T. Tsuneda,K. Hirao
J. Chem. Phys.

136, 1-6
2012/01/01




7

Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions'
A. Nakata,T. Tsuneda,K. Hirao
J. Chem. Phys.

135, 1-9
2011/12/01




8

An examination of density functional theories on isomerization energy calculations of organic molecules
J.-W. Song,T. Tsuneda,T. Sato,K. Hirao
Theor. Chem. Acc. (Imamura Festschrift)

130, 851-857
2011/07/01




9

Density functional study on photo-induced phase transition of tetrathiafulvalene-p-chloranil
Y. Nakatsuka,T. Tsuneda,T. Sato,K. Hirao
J. Chem. Theor. Comput.

7, 2233-2239
2011/06/01




10

An Examination of Density Functionals on Aldol, Mannich, and π-Aminoxylation Reaction Enthalpy Calculations
R. K. Singh,T. Tsuneda,K. Hirao
Theor. Chem. Acc. (Nagase Festschrift)

130, 153-160
2011/03/01




11

On Koopmans' theorem in density functional theory
T. Tsuneda,J. Song,S. Suzuki,K. Hirao
J. Chem. Phys.

133, 1-9
2010/11/01




12

Theoretical study on the excess electron binding mechanism in the [CH3NO2(H2O)n]- (n = 1-6) anion clusters
H. Motegi,T. Takayanagi,T. Tsuneda,K. Yagi,T. Nagata,R. Nakanishi
J. Phys. Chem. A

114, 8939-8947
2010/08/01




13

Calculations of Alkane Energies Using Long-range Corrected DFT Combined with Intramolecular van der Waals Correlation
J. Song,T. Tsuneda,T. Sato,K. Hirao
Org. Lett.

12, 1340-1343
2010/03/01




14

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
R. Kishi,S. Bonness,K. Yoneda,M. Nakano, E. Botek,B. Champagne,T. Kubo,K. Kamada,K. Ohta,T. Tsuneda
J. Chem. Phys.

132, 1-11
2010/03/01




15

Modified regional self-interaction correction scheme based on pseudospectral method
A. Nakata,T. Tsuneda,K. Hirao
J. Phys. Chem. A

114, 8521-8528
2010/01/01




16

Theoretical Investigations on How to Reproduce d-π Bonds: Transition Metal-cation Benzene Complex Calculations
T. Tsuneda,T. Hirosawa,Y. Nakatsuka,K. Hirao
Bulletin of Chemical Society of Japan

82, 1367-1371
2009/11/01




17

The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: A combined DFT and EXAFS study
T. Hattori,T. Saito,K. Ishida,A. C. Scheinost,T. Tsuneda,S. Nagasaki,S. Tanaka
Geochimica et Cosmochimica Acta

73, 5975-5988
2009/07/01




18

A modified regional self-interaction correction scheme for core excitation energy calculations
A. Nakata,T. Tsuneda,K. Hirao
J. Comput. Chem.

30, 2583-2593
2009/04/01




19

密度汎関数法によるファンデルワールス力第一原理計算
常田貴夫,佐藤健
日本物理学会誌2月号: 特集「電子状態の第一原理計算の現状と課題」


2009/02/01




20

Spectroscopic Tracking of Structural Evolution in Ultrafast Photoisomerization
S. Takeuchi,S. Ruhman,T. Tsuneda,M. Chiba,T. Taketsugu,T. Tahara
Science

322, 1073-1077
2008/11/01




21

Water cluster anions studied by the long-range corrected density functional theory
K. Yagi,Y. Okano,T. Sato,Y. Kawashima,T. Tsuneda,K. Hirao
J. Phys. Chem. A

112, 9845-9853
2008/09/01