Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 27

Results: 10

Mechanistic insights into N‐Bromosuccinimide‐promoted synthesis of imidazo[1,2‐a]pyridine in water: Reactivity mediated by substrates and solvent.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2324, doi. 10.1002/jcc.25564

By:

Qian, Min;
Qin, Bowen;
Yuan, Haiyan;
Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Mechanistic insight on water and substrate catalyzed the synthesis of 3‐(1H‐indol‐3‐yl)‐2‐(4‐methoxybenzyl)isoindolin‐1‐one: Driving by noncovalent interactions.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2316, doi. 10.1002/jcc.25563

By:

Yuan, Haiyan;
Zhu, Lihan;
Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Rational designing of 8‐hydroxyquinolin‐imidazolinone‐based fluorescent protein mutants with dramatically red shifted emission: A computational study.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2307, doi. 10.1002/jcc.25552

By:

Chen, Xian;
Song, Jian;
Chen, Zhe‐Ning;
Jin, Tan;
Long, Fengqin;
Xie, Hua;
Zheng, Yisong;
Zhuang, Wei;
Zhang, Lu

Publication type:

Article

Representation of DNA environment: Spiral staircase distribution function.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2300, doi. 10.1002/jcc.25549

By:

Silanteva, Irina;
Komolkin, Andrei V.

Publication type:

Article

FALDI‐based criterion for and the origin of an electron density bridge with an associated (3,–1) critical point on Bader's molecular graph.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2283, doi. 10.1002/jcc.25548

By:

de Lange, Jurgens H.;
van Niekerk, Daniël M. E.;
Cukrowski, Ignacy

Publication type:

Article

A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2273, doi. 10.1002/jcc.25547

By:

Myburgh, Dirkie;
von Berg, Stuart;
Dillen, Jan

Publication type:

Article

Revisit of large‐gap Si<sub>16</sub> clusters encapsulating group‐IV metal atoms (Ti, Zr, Hf).

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2268, doi. 10.1002/jcc.25545

By:

Wu, Xue;
Zhou, Si;
Huang, Xiaoming;
Chen, Maodu;
Bruce King, R.;
Zhao, Jijun

Publication type:

Article

RAQET: Large‐scale two‐component relativistic quantum chemistry program package.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2333, doi. 10.1002/jcc.25364

By:

Hayami, Masao;
Seino, Junji;
Nakajima, Yuya;
Nakano, Masahiko;
Ikabata, Yasuhiro;
Yoshikawa, Takeshi;
Oyama, Takuro;
Hiraga, Kenta;
Hirata, So;
Nakai, Hiromi

Publication type:

Article

Cover Image, Volume 39, Issue 27.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 27, p. C1, doi. 10.1002/jcc.25031
Publication type:: Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 27, p. 2263, doi. 10.1002/jcc.25028
Publication type:: Article