Frontispiz: Counter‐Intuitive Gas‐Phase Reactivities of [V 2 ] + and [V 2 O] + towards CO 2 Reduction: Insight from Electronic Structure Calculations

Angewandte Chemie ◽

10.1002/ange.202083061 ◽

2020 ◽

Vol 132 (30) ◽

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

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Counter‐Intuitive Gas‐Phase Reactivities of [V 2 ] + and [V 2 O] + towards CO 2 Reduction: Insight from Electronic Structure Calculations

Angewandte Chemie ◽

10.1002/ange.202001223 ◽

2020 ◽

Vol 132 (30) ◽

pp. 12406-12412 ◽

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

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Using Electronic Structure Calculations To Investigate the Kinetics of Gas-Phase Ammonia Synthesis

ACS Symposium Series - Using Computational Methods To Teach Chemical Principles ◽

10.1021/bk-2019-1312.ch003 ◽

2019 ◽

pp. 21-32

Author(s):

Kelsey M. Stocker

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Ammonia Synthesis ◽

Electronic Structure Calculations ◽

Kinetics Of ◽

Structure Calculations

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Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.4954158 ◽

2016 ◽

Vol 144 (24) ◽

pp. 244305 ◽

Author(s):

Xiaowei Song ◽

Matias R. Fagiani ◽

Sandy Gewinner ◽

Wieland Schöllkopf ◽

Knut R. Asmis ◽

...

Keyword(s):

Electronic Structure ◽

Aluminum Oxide ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Charge Localization ◽

Phase Structures ◽

Structure Calculations

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AB INITIO ELECTRONIC STRUCTURE CALCULATIONS ON DODECAHEDRAL CLUSTERS OF TWENTY WATER MOLECULES AND THEIR GAS-PHASE CLATHRATES WITH ALKALI METAL CATIONS

International Journal of Modern Physics B ◽

10.1142/s0217979292001754 ◽

1992 ◽

Vol 06 (23n24) ◽

pp. 3687-3693 ◽

Author(s):

J. Cioslowski ◽

A. Nanayakkara

Keyword(s):

Electronic Structure ◽

Alkali Metal ◽

Ab Initio ◽

Gas Phase ◽

Metal Cations ◽

Electronic Structure Calculations ◽

Water Molecules ◽

Alkali Metal Cations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Evaluation of protonation sites in two MacMillan catalysts in solution by gas phase predissociation spectroscopy and electronic structure calculations

ARKIVOC ◽

10.24820/ark.5550190.p011.148 ◽

2020 ◽

Vol 2020 (2) ◽

pp. 134-145

Author(s):

Laís C. Tavares ◽

Tatiana C. Penna ◽

Mark Johnson ◽

Thiago C. Correra

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

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Identification and Characterization of the HCl–DMS Gas Phase Molecular Complex via Infrared Spectroscopy and Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp411567x ◽

2014 ◽

Vol 118 (8) ◽

pp. 1384-1389 ◽

Author(s):

Nicolai Bork ◽

Lin Du ◽

Henrik G. Kjaergaard

Keyword(s):

Electronic Structure ◽

Infrared Spectroscopy ◽

Gas Phase ◽

Molecular Complex ◽

Electronic Structure Calculations ◽

Identification And Characterization ◽

Structure Calculations

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Counter‐Intuitive Gas‐Phase Reactivities of [V 2 ] + and [V 2 O] + towards CO 2 Reduction: Insight from Electronic Structure Calculations

Angewandte Chemie International Edition ◽

10.1002/anie.202001223 ◽

2020 ◽

Vol 59 (30) ◽

pp. 12308-12314 ◽

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

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Frontispiece: Counter‐Intuitive Gas‐Phase Reactivities of [V 2 ] + and [V 2 O] + towards CO 2 Reduction: Insight from Electronic Structure Calculations

Angewandte Chemie International Edition ◽

10.1002/anie.202083061 ◽

2020 ◽

Vol 59 (30) ◽

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

Download Full-text

Multilevel and Density Functional Electronic Structure Calculations of Proton Affinities and Gas-Phase Basicities Involved in Biological Phosphoryl Transfer†

The Journal of Physical Chemistry A ◽

10.1021/jp054360q ◽

2006 ◽

Vol 110 (2) ◽

pp. 791-797 ◽

Author(s):

Kevin Range ◽

Carlos Silva López ◽

Adam Moser ◽

Darrin M. York

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Density Functional ◽

Electronic Structure Calculations ◽

Phosphoryl Transfer ◽

Proton Affinities ◽

Gas Phase Basicities ◽

Structure Calculations

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Dipole moment enhanced π−π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clusters

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00279a ◽

2021 ◽

Author(s):

Sumitra Singh ◽

Po-Jen Hsu ◽

Jer-Lai Kuo ◽

G. Naresh Patwari

Keyword(s):

Electronic Structure ◽

Dipole Moment ◽

Crystal Structures ◽

Gas Phase ◽

Spectroscopic Method ◽

Double Resonance ◽

Electronic Structure Calculations ◽

Π Stacking ◽

Structural Search ◽

Structure Calculations

The aggregates of monofluorinated phenylacetylenes in the gas-phase, investigated using the IR-UV double resonance spectroscopic method in combination with extensive structural search and electronic structure calculations, reveal the formation of...

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