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Select data courtesy of the U.S. National Library of Medicine.

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Journal of Molecular Modeling

Subject:: Catalysis
Publisher:: Springer Journals
ISSN:: 1610-2940
Scimago Journal Rank:: 71

2023

Volume 29

Supplement 1 (Sep)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

2022

Volume 28

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

2021

Volume 27

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Jan)Issue 1 (Jan)

2020

Volume 27

Volume 26

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jul)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Jan)Issue 1 (Jan)

2019

Volume 26

Volume 25

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Jan)Issue 1 (Jan)

2018

Volume 25

Volume 24

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Oct)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (May)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Feb)Issue 1 (Jan)

2017

Volume 24

Volume 23

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Feb)Issue 1 (Jan)

2016

Volume 23

Volume 22

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Jan)Issue 1 (Jan)

2015

Volume 22

Volume 21

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Jan)Issue 1 (Jan)

2014

Volume 20

Issue 12 (Nov)Issue 11 (Oct)Issue 10 (Sep)Issue 9 (Aug)Issue 8 (Jul)Issue 7 (Jun)Issue 6 (May)Issue 5 (Apr)Issue 4 (Mar)Issue 3 (Feb)Issue 2 (Feb)Issue 1 (Jan)

2013

Volume 19

Issue 12 (Nov)Issue 11 (Sep)Issue 10 (Aug)Issue 9 (Jun)Issue 8 (Apr)Issue 7 (Mar)Issue 6 (Feb)Issue 5 (Jan)Issue 4 (Jan)

2012

Volume 19

Issue 11 (May)Issue 10 (Dec)Issue 7 (Oct)Issue 5 (Oct)Issue 4 (Dec)Issue 3 (Nov)Issue 2 (Sep)Issue 1 (Aug)

Volume 18

Issue 12 (Jul)Issue 11 (Jun)Issue 10 (Jun)Issue 9 (May)Issue 8 (Mar)Issue 7 (Jan)Issue 4 (Feb)Issue 1 (Jan)

2011

Volume 18

Issue 7 (Dec)Issue 6 (Nov)Issue 5 (Aug)Issue 4 (Jul)Issue 3 (Jun)Issue 2 (May)Issue 1 (Apr)

Volume 17

Issue 12 (Mar)Issue 11 (Feb)Issue 10 (Jan)Issue 9 (Mar)Issue 8 (Mar)Issue 1 (Jan)

2010

Volume 17

Issue 10 (Dec)Issue 9 (Oct)Issue 8 (Dec)Issue 7 (Oct)Issue 6 (Sep)Issue 5 (Jul)Issue 4 (Jun)Issue 3 (May)Issue 2 (May)Issue 1 (Apr)

Volume 16

Issue 12 (Mar)Issue 11 (May)Issue 10 (Mar)Issue 9 (Feb)Issue 8 (Feb)Issue 7 (Jan)Issue 5 (Mar)Issue 4 (Jan)

2009

Volume 16

Issue 7 (Dec)Issue 6 (Nov)Issue 5 (Oct)Issue 4 (Oct)Issue 3 (Aug)Issue 2 (Jul)Issue 1 (Jun)

Volume 15

Issue 12 (May)Issue 11 (May)Issue 10 (Mar)Issue 9 (Feb)Issue 8 (Jan)Issue 7 (Jan)Issue 6 (Mar)Issue 5 (Mar)

2008

Volume 15

Issue 7 (Dec)Issue 6 (Dec)Issue 5 (Dec)Issue 4 (Dec)Issue 3 (Dec)Issue 2 (Nov)Issue 1 (Oct)

Volume 14

Issue 12 (Oct)Issue 11 (Jul)Issue 10 (Jul)Issue 9 (May)Issue 8 (May)Issue 7 (May)Issue 6 (Apr)Issue 5 (Mar)Issue 4 (Feb)Issue 3 (Jan)Issue 2 (Jan)Issue 1 (Jan)

2007

Volume 14

Issue 2 (Dec)Issue 1 (Oct)

Volume 13

Issue 12 (Oct)Issue 11 (Sep)Issue 10 (Aug)Issue 9 (Jul)Issue 8 (Jun)Issue 7 (Mar)Issue 5 (Mar)Issue 4 (Jan)Issue 3 (Jan)

2006

Volume 13

Issue 3 (Nov)Issue 2 (Sep)Issue 1 (Sep)

Volume 12

Issue 6 (Sep)Issue 5 (Apr)Issue 4 (Jan)Issue 3 (Jan)

2005

Volume 12

Issue 5 (Dec)Issue 4 (Dec)Issue 3 (Oct)Issue 2 (Oct)Issue 1 (Aug)

Volume 11

Issue 6 (Jul)Issue 5 (May)Issue 3 (May)Issue 2 (Feb)Issue 1 (Jan)

2004

Volume 11

Volume 10

Issue 6 (Oct)Issue 4 (May)Issue 3 (Mar)Issue 2 (Mar)

2003

Volume 10

Issue 2 (Dec)Issue 1 (Dec)

Volume 9

Issue 6 (Sep)Issue 5 (Aug)Issue 4 (Jul)Issue 3 (May)Issue 2 (Jun)Issue 1 (Jan)

2002

Volume 8

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

2001

Volume 7

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (May)

2000

Volume 6

Issue 12 (Dec)Issue 11 (Nov)Issue 9 (Sep)Issue 8 (Aug)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

1999

Volume 7

Volume 5

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

1998

Volume 4

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

1997

Volume 3

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Jul)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Feb)Issue 1 (Jan)

1996

Volume 3

Issue 2 (Feb)Issue 1 (Jan)

Volume 2

Issue 12 (Dec)Issue 11 (Nov)Issue 10 (Oct)Issue 9 (Sep)Issue 8 (Aug)Issue 7 (Aug)Issue 6 (Jun)Issue 5 (May)Issue 4 (Apr)Issue 3 (Mar)Issue 2 (Mar)Issue 1 (Mar)

1995

Volume 1

Issue 4 (Nov)Issue 3 (Sep)Issue 2 (May)Issue 1 (Feb)

journal article

LitStream Collection

The international workshop “Modeling & Design of Molecular Materials”, held 16–20 September 2004 in Wrocław

Sokalski, W. Andrzej

2023 Journal of Molecular Modeling

doi: 10.1007/s00894-005-0277-2

journal article

LitStream Collection

Rearrangements in icosahedral boranes and carboranes revisited

Brown, Christopher A.; McKee, Michael L.

2023 Journal of Molecular Modeling

doi: 10.1007/s00894-005-0039-1pmid: 16261296

The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C2B10H12, and B12H2−12 were investigated using the hybrid density functional B3LYP/6-31G(d) for vibrational frequencies, as well as B3LYP/6-311+G(2d,p) for single-point electronic energies. The general trends in free energies of rearrangement between ortho-C2B10H12 to meta-C2B10H12 and meta-C2B10H12 to para-C2B10H12 presented here are consistent with experimental reaction temperatures. In addition, the majority of the rearrangements can be viewed in terms of concerted diamond–square–diamond steps and triangular-face-rotations.FigureRearrangement pathways for C2B10H12. Values indicate free energies in kJ mol−1 at 800 K. Bold lines (dashed and solid) indicate the lowest free energy pathway from ortho-C2B10H12 to meta-C2B10H12 (bold and dashed) and from meta-C2B10H12 to para-C2B10H12 (bold and solid)[graphic not available: see fulltext]

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