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.