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

Nicolai Bork; Lin Du; Henrik G. Kjaergaard

doi:10.1021/jp411567x

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 ◽

Cited By ~ 47

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

Download Full-text

Characterization of isolated 1-aza-adamantan-4-one (C9H13NO) from microwave, millimeter-wave and infrared spectroscopy supported by electronic structure calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2017.04.020 ◽

2017 ◽

Vol 338 ◽

pp. 6-14 ◽

Cited By ~ 5

Author(s):

O. Pirali ◽

M. Goubet ◽

V. Boudon ◽

L. D’Accolti ◽

C. Fusco ◽

...

Keyword(s):

Electronic Structure ◽

Infrared Spectroscopy ◽

Millimeter Wave ◽

Electronic Structure Calculations ◽

Structure Calculations

Download Full-text

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 ◽

Cited By ~ 1

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

Download Full-text

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

Download Full-text

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

Download Full-text

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 ◽

Cited By ~ 10

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

Download Full-text

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 ◽

Cited By ~ 8

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

Download Full-text

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

Download Full-text

ChemInform Abstract: Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9-, Ordered Crystal Structure of N2F+Sb2F11-, High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2,

ChemInform ◽

10.1002/chin.201042008 ◽

2010 ◽

Vol 41 (42) ◽

Author(s):

Karl O. Christe ◽

David A. Dixon ◽

Daniel J. Grant ◽

Ralf Haiges ◽

Fook S. Tham ◽

...

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Electronic Structure Calculations ◽

Synthesis And Characterization ◽

High Level ◽

Cis And Trans ◽

Structure Calculations

Download Full-text

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 ◽

Cited By ~ 2

Author(s):

Jilai Li ◽

Caiyun Geng ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Electronic Structure ◽

Gas Phase ◽

Electronic Structure Calculations ◽

Structure Calculations

Download Full-text

Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

Concurrency and Computation Practice and Experience ◽

10.1002/cpe.3199 ◽

2013 ◽

Vol 27 (1) ◽

pp. 69-93

Author(s):

N.A. Romero ◽

C. Glinsvad ◽

A.H. Larsen ◽

J. Enkovaara ◽

S. Shende ◽

...

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Massively Parallel ◽

Performance Characterization ◽

And Performance ◽

Blue Gene ◽

Parallel Supercomputers ◽

Structure Calculations

Download Full-text