Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 9

Results: 9

Front Cover.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. C1, doi. 10.1002/jcc.27330
By:
- Wada, Satoi;
- Tsutsumi, Takuro;
- Saita, Kenichiro;
- Taketsugu, Tetsuya
Publication type:
Article
Ab initio molecular dynamics study of intersystem crossing dynamics for MH<sub>2</sub> (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 552, doi. 10.1002/jcc.27271
By:
- Wada, Satoi;
- Tsutsumi, Takuro;
- Saita, Kenichiro;
- Taketsugu, Tetsuya
Publication type:
Article
DFT mechanistic study of the chemical fixation of CO<sub>2</sub> by aziridine derivatives.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 563, doi. 10.1002/jcc.27270
By:
- Jendoubi, Abir;
- Arfaoui, Youssef;
- Palaudoux, Jérôme;
- Al‐Mogren, Muneerah Mogren;
- Hochlaf, Majdi
Publication type:
Article
Iron–histidine bonding in bishistidyl hemoproteins–A local vibrational mode study.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 574, doi. 10.1002/jcc.27267
By:
- Freindorf, Marek;
- Antonio, Juliana J.;
- Kraka, Elfi
Publication type:
Article
Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 546, doi. 10.1002/jcc.27263
By:
- Vijay, Sudarshan;
- H. Heenen, Hendrik;
- Singh, Aayush R.;
- Chan, Karen;
- Voss, Johannes
Publication type:
Article
Spontaneous curvature generation by peptides in asymmetric bilayers.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 512, doi. 10.1002/jcc.27261
By:
- Park, Soohyung;
- Rice, Amy;
- Im, Wonpil;
- Pastor, Richard W.
Publication type:
Article
Noble gas dative bonding with coinage metal carbene complexes: A theoretical study.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 536, doi. 10.1002/jcc.27253
By:
- Yashmin, Farnaz;
- Sharma, Rohan;
- Mazumder, Lakhya J.;
- Sharma, Pankaz K.
Publication type:
Article
Generalized Foldy–Wouthuysen transformation for relativistic two‐component methods: Systematic analysis of two‐component Hamiltonians.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 523, doi. 10.1002/jcc.27251
By:
- Inoue, Nobuki;
- Watanabe, Yoshihiro;
- Nakano, Haruyuki
Publication type:
Article
Issue Information.
Published in:
Journal of Computational Chemistry, 2024, v. 45, n. 9, p. 507, doi. 10.1002/jcc.27142
Publication type:
Article