Volume 37; Issue 1

Journal of Computational Chemistry

Volume 37; Issue 1

1

Ab initio /GIAO-CCSD(T) 13 C NMR study of the rearrangement and dynamic aspects of rapidly equilibrating tertiary carbocations, C 6 H13+ and C 7 H15+

Olah, George A., Prakash, G. K. Surya, Rasul, Golam

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 652 KB

english, 2016

2

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

Petraglia, Riccardo, Nicolaï, Adrien, Wodrich, Matthew D., Ceriotti, Michele, Corminboeuf, Clemence

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 773 KB

english, 2016

3

Molybdatricarbaboranes as examples of isocloso metallaborane deltahedra with three carbon vertices

Lupan, Alexandru, King, R. Bruce

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 528 KB

english, 2016

4

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

Karton, Amir, Schreiner, Peter R., Martin, Jan M. L.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 424 KB

english, 2016

5

Schleyer hyperconjugative aromaticity and Diels-Alder reactivity of 5-substituted cyclopentadienes

Levandowski, Brian J., Zou, Lufeng, Houk, K. N.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 754 KB

english, 2016

6

Catenanes: A molecular mechanics analysis of the (C 13 H 26 ) 2 Structure 13-13 D2

Lii, Jenn-Huei, Allinger, Norman L., Hu, Ching-Han, Schaefer, Henry F.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 277 KB

english, 2016

7

Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond

Kraka, Elfi, Setiawan, Dani, Cremer, Dieter

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 1003 KB

english, 2016

8

Copyright, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 652 KB

english, 2016

9

Editorial Board, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 48 KB

english, 2016

10

The origins of the directionality of noncovalent intermolecular interactions #

Wang, Changwei, Guan, Liangyu, Danovich, David, Shaik, Sason, Mo, Yirong

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 983 KB

english, 2016

11

Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation

Carbó-Dorca, Ramon

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 191 KB

english, 2016

12

Isomerization and fragmentation pathways of 1,2-azaborine

Edel, Klara, Fink, Reinhold F., Bettinger, Holger F.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 474 KB

english, 2016

13

Cover Image, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

File:

PDF, 2.80 MB

2016

14

From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C 980

Wirz, Lukas N., Tonner, Ralf, Hermann, Andreas, Sure, Rebecca, Schwerdtfeger, Peter

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 761 KB

english, 2016

15

The barrier to the methyl rotation in C is -2-butene and its isomerization energy to T rans -2-butene, revisited

Matta, Chérif F., Sadjadi, Seyed Abdolreza, Braden, Dale A., Frenking, Gernot

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 841 KB

english, 2016

16

Cover Image, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

File:

PDF, 1.11 MB

2016

17

Table of Contents, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 3.30 MB

english, 2016

18

Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains

Anand, Megha, Fernández, Israel, Schaefer, Henry F., Wu, Judy I-Chia

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 474 KB

english, 2016

19

Coming Soon, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 1.82 MB

english, 2016

20

Paul Von Ragué Schleyer (1930-2014)

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 108 KB

english, 2016

21

d-AO spherical aromaticity in Ce 6 O 8

Yu, Xiaohu, Oganov, Artem R., Popov, Ivan A., Boldyrev, Alexander I.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 812 KB

english, 2016

22

Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations

Kaupp, Martin, Gückel, Simon, Renz, Manuel, Klawohn, Sascha, Theilacker, Kolja, Parthey, Matthias, Lambert, Christoph

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 606 KB

english, 2016

23

Cover Image, Volume 37, Issue 1

Journal:

Journal of Computational Chemistry

Year:

2016

File:

PDF, 1.94 MB

2016