Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 22

Results: 9

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1655, doi. 10.1002/jcc.23980
By:
- Tanaka, Yuichi;
- Yoshida, Norio;
- Nakano, Haruyuki
Publication type:
Article
Libcint: An efficient general integral library for Gaussian basis functions.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1664, doi. 10.1002/jcc.23981
By:
- Sun, Qiming
Publication type:
Article
The Cu2 O2 torture track for a real-life system: [ Cu2(btmgp)2 O2]2+ oxo and peroxo species in density functional calculations†.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1672, doi. 10.1002/jcc.23983
By:
- Rohrmüller, Martin;
- Hoffmann, Alexander;
- Thierfelder, Christian;
- Herres‐Pawlis, Sonja;
- Schmidt, Wolf Gero
Publication type:
Article
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1686, doi. 10.1002/jcc.23984
By:
- Bieler, Noah S.;
- Hünenberger, Philippe H.
Publication type:
Article
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1698, doi. 10.1002/jcc.23987
By:
- Stenrup, Michael;
- Lindh, Roland;
- Fdez. Galván, Ignacio
Publication type:
Article
Energy exchange network of inter-residue interactions within a thermally fluctuating protein molecule: A computational study.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1709, doi. 10.1002/jcc.23989
By:
- Ishikura, Takakazu;
- Iwata, Yuki;
- Hatano, Tatsuro;
- Yamato, Takahisa
Publication type:
Article
Cover Image, Volume 36, Issue 22.
Published in:
2015
Publication type:
Other
Cover Image, Volume 36, Issue 22.
Published in:
2015
Publication type:
Other
H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH...YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation.
Published in:
Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1647, doi. 10.1002/jcc.23978
By:
- Udagawa, Taro;
- Tachikawa, Masanori
Publication type:
Article

Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 22

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine.

Libcint: An efficient general integral library for Gaussian basis functions.

The Cu<sub>2</sub> O<sub>2</sub> torture track for a real-life system: [ Cu<sub>2</sub>(btmgp)<sub>2</sub> O<sub>2</sub>]<sup>2+</sup> oxo and peroxo species in density functional calculations<sup>†</sup>.

Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS.

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation.

Energy exchange network of inter-residue interactions within a thermally fluctuating protein molecule: A computational study.

Cover Image, Volume 36, Issue 22.

Cover Image, Volume 36, Issue 22.

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H<sub>3</sub>XH<sup>...</sup>YH<sub>3</sub> (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation.