| 1 |
Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study
Tada K, Kawakami T, Kitagawa Y, Okumura M, Yamaguchi K, Tanaka S
Chemistry Letters, 49(2), 137, 2020 |
| 2 |
Singlet-Triplet Energy Gaps in Binuclear Copper Complexes and Organic Diradicals by Approximate Spin Projected Spin-unrestricted Coupled Cluster Method
Saito T, Takano Y
Chemistry Letters, 48(12), 1441, 2019 |
| 3 |
Estimation of spin contamination error in dissociative adsorption of Au-2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis
Tada K, Koga H, Okumura M, Tanaka S
Chemical Physics Letters, 701, 103, 2018 |
| 4 |
Theoretical study of formic acid anhydride formation from carbonyl oxide in the atmosphere
Aplincourt P, Ruiz-Lopez MF
Journal of Physical Chemistry A, 104(2), 380, 2000 |
| 5 |
Theoretical study on magnetic interactions of Mn-pi conjugated system
Takano Y, Soda T, Kitagawa Y, Onishi T, Yoshioka Y, Yamaguchi K
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 342, 291, 2000 |
| 6 |
A theoretical ab initio approach to the S-S bond breaking process in hydrogen disulfide and in its radical anion
Benassi R, Taddei F
Journal of Physical Chemistry A, 102(30), 6173, 1998 |
| 7 |
Ab-Initio Study of Hydrogen Abstraction Reactions
Basch H, Hoz S
Journal of Physical Chemistry A, 101(24), 4416, 1997 |
| 8 |
A Computational Analysis of Substituent Effects on the O-H Bond-Dissociation Energy in Phenols - Polar Versus Radical Effects
Brinck T, Haeberlein M, Jonsson M
Journal of the American Chemical Society, 119(18), 4239, 1997 |
| 9 |
An Ab-Initio Investigation on Transition-States and Reactivity of Chloroethane with Oh Radical
Sekusak S, Gusten H, Sabljic A
Journal of Chemical Physics, 102(19), 7504, 1995 |
