Ab initio molecular orbital calculations on the water-carbon dioxide system. Reaction pathway for water + carbon dioxide .fwdarw. carbonic acid

B. Jonsson; G. Karlstrom; H. Wennerstrom; S. Forsen; B. Roos; J. Almlof

doi:10.1021/ja00456a018

Ab initio molecular orbital calculations on the water-carbon dioxide system. Reaction pathway for water + carbon dioxide .fwdarw. carbonic acid

Journal of the American Chemical Society ◽

10.1021/ja00456a018 ◽

1977 ◽

Vol 99 (14) ◽

pp. 4628-4632 ◽

Cited By ~ 73

Author(s):

B. Jonsson ◽

G. Karlstrom ◽

H. Wennerstrom ◽

S. Forsen ◽

B. Roos ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Reaction Pathway ◽

Molecular Orbital Calculations

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL CALCULATIONS ON THE WATER-CARBON DIOXIDE SYSTEM. REACTION PATHWAY FOR WATER + CARBON DIOXIDE → CARBONIC ACID

Chemischer Informationsdienst ◽

10.1002/chin.197741175 ◽

1977 ◽

Vol 8 (41) ◽

pp. no-no

Author(s):

B. JOENSSON ◽

G. KARLSTROEM ◽

H. WENNERSTROEM ◽

S. FORSEN ◽

B. ROOS ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Reaction Pathway ◽

Molecular Orbital Calculations

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Ab initio molecular orbital calculations on the water-carbon dioxide system: carbonic acid

Chemical Physics Letters ◽

10.1016/0009-2614(76)80819-6 ◽

1976 ◽

Vol 41 (2) ◽

pp. 317-320 ◽

Cited By ~ 40

Author(s):

B. Jönsson ◽

G. Karlström ◽

H. Wennerström ◽

B. Roos

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Carbonic Acid ◽

Molecular Orbital Calculations

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Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes

Chemical Physics Letters ◽

10.1016/0009-2614(75)85497-2 ◽

1975 ◽

Vol 30 (1) ◽

pp. 58-59 ◽

Cited By ~ 68

Author(s):

B. Jönsson ◽

G. Karlström ◽

H. Wennerström

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Complexes ◽

Molecular Orbital Calculations

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Refinement of Nonbonding Interaction Parameters for Carbon Dioxide on the Basis of the Pair Potentials Obtained by MP2/6-311+G(2df)-Level ab Initio Molecular Orbital Calculations

The Journal of Physical Chemistry ◽

10.1021/jp952275k ◽

1996 ◽

Vol 100 (11) ◽

pp. 4400-4407 ◽

Cited By ~ 35

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Satoru Kuwajima ◽

Nobuo Tajima ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Interaction Parameters ◽

Molecular Orbital Calculations ◽

Pair Potentials ◽

Nonbonding Interaction

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Ab Initio Molecular Orbital Calculations of the Infrared Spectra of Interacting Water Molecules. Complexes of Water with Carbon Dioxide and Nitrous Oxide

Structures and Conformations of Non-Rigid Molecules ◽

10.1007/978-94-011-2074-6_19 ◽

1993 ◽

pp. 391-408 ◽

Cited By ~ 1

Author(s):

A. J. Cox ◽

T. A. Ford ◽

L. Glasser

Keyword(s):

Carbon Dioxide ◽

Nitrous Oxide ◽

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Water Molecules ◽

Molecular Orbital Calculations

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL CALCULATIONS ON THE WATER-CARBON DIOXIDE SYSTEM. THE REACTION HYDROXIDE(1-) ION + CARBON DIOXIDE → BICARBONATE(1-) ION

Chemischer Informationsdienst ◽

10.1002/chin.197827132 ◽

1978 ◽

Vol 9 (27) ◽

Author(s):

B. JOENSSON ◽

G. KARLSTROEM ◽

H. WENNERSTROEM

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(96)00397-1 ◽

1996 ◽

Vol 255 (4-6) ◽

pp. 347-349 ◽

Cited By ~ 24

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Masuhiro Mikami ◽

Kazutoshi Tanabe ◽

Takeshi Sako ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Model Potential ◽

Dynamics Simulation ◽

Molecular Orbital Calculations ◽

Supercritical Carbon

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Ab initio molecular orbital calculations on the water-carbon dioxide system. The reaction hydroxide(1-) ion + carbon dioxide .fwdarw. bicarbonate(1-) ion

Journal of the American Chemical Society ◽

10.1021/ja00474a003 ◽

1978 ◽

Vol 100 (6) ◽

pp. 1658-1661 ◽

Cited By ~ 63

Author(s):

B. Jonsson ◽

G. Karlstrom ◽

H. Wennerstrom

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Ab initio molecular orbital calculations of the infrared spectra of interacting water molecules. Part 4. Interaction energies and band intensities of the complexes of water with carbon dioxide and nitrous oxide

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(09)80011-0 ◽

1994 ◽

Vol 312 (1) ◽

pp. 101-108 ◽

Cited By ~ 22

Author(s):

A.J. Cox ◽

T.A. Ford ◽

L. Glasser

Keyword(s):

Carbon Dioxide ◽

Nitrous Oxide ◽

Ab Initio ◽

Molecular Orbital ◽

Infrared Spectra ◽

Water Molecules ◽

Molecular Orbital Calculations ◽

Interaction Energies

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Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106608 ◽

2021 ◽

Vol 275 ◽

pp. 106608

Author(s):

Divya Shaji ◽

Shohei Yamamoto ◽

Ryosuke Saito ◽

Ryo Suzuki ◽

Shunya Nakamura ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

Main Protease ◽

Natural Inhibitors

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