Showing 1 - 20 results of 140 for search '"computational chemistry"' Skip to content

0 items (Full)

Advanced Search History Search by Map: Arctic Antarctic

Search Results - Open Polar - "computational chemistry"

Search Results

Showing 1 - 20 results of 140 for search '"computational chemistry"', query time: 3.35s Refine Results

Sort

List Grid Visual

Select Page | with selected:

Select result number 1
1

Computational Chemistry Activities with Avogadro and ORCA

by Snyder, Henry David, Kucukkal, Tugba G.
Published in Journal of Chemical Education (2021)

Get access
Get access

Article in Journal/Newspaper
Select result number 2
2

Data Supporting GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

by Luchini, Guilian, Alegre-Requena, Juan V., Paton, Robert S.
Published 2020

Get access
Get access

Dataset
Select result number 3
3

Data Supporting GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

by Luchini, Guilian, Alegre-Requena, Juan V., Paton, Robert S.
Published 2020

Get access
Get access

Dataset
Select result number 4
4

Data Supporting GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

by Luchini, Guilian, Alegre-Requena, Juan V., Paton, Robert S.
Published 2020

Get access
Get access

Dataset
Select result number 5
5

Toluene PBE0 dataset (1000 points)

by Pinheiro, Max, Ge, Fuchun, Ferré, Nicolas, Dral, Pavlo O., Barbatti, Mario
Published 2021
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 6
6

Toluene PBE0 dataset (1000 points)

by Pinheiro, Max, Ge, Fuchun
Published 2021
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 7
7

Toluene PBE0 dataset (1000 points)

by Pinheiro, Max, Ge, Fuchun, Ferré, Nicolas, Dral, Pavlo O., Barbatti, Mario
Published 2021
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 8
8

Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"

by Plasser, Felix
Published 2019
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 9
9

Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations"

by Plasser, Felix
Published 2019
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 10
10

Research Data for "TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations" ...

by Plasser, Felix
Published 2019
Subjects: “...Computational Chemistry...”

Get access
Get access

Dataset
Select result number 11
11

S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods

by Santra, Golokesh, Semidalas, Emmanouil, Mehta, Nisha, Karton, Amir, School of Science and Technology, orcid:0000-0002-7981-508X, Martin, Jan M L
Published 2022
Subjects: “...Computational chemistry...”

Get access
Get access

Article in Journal/Newspaper
Select result number 12
12

Nanoconfinement Effects and Interfacial Reaction Pathways for Docking CO2 in Natural and Synthetic Minerals

by Zare, Siavash
Published 2022
Subjects: “...Computational chemistry...”

Get access

Other/Unknown Material
Select result number 13
13

Examination of the hydrophobicity of the LOV (Light-Oxygen-Voltage) protein active site, using computational chemistry and Raman spectroscopy

by Silverman y de la Vega, Rafael Ibrahim
Published 2017
“... describes the use of computational chemistry and Raman spectroscopy to explore the role of water in the LOV...”

Get access

Doctoral or Postdoctoral Thesis
Select result number 14
14

Computational Studies of Interactions Between Vanadyl, Uranyl, and Thorium Aqua Ions with Bidentate Eudistomin Ligands of Ascidian-origin

by Parimi, Ashutosh
Published 2021
Subjects: “...Computational Chemistry...”

Get access

Master Thesis
Select result number 15
15

Heterobiaryl synthesis by contractive C–C coupling via P(V) intermediates

by Hilton, Michael C, Zhang, Xuan, Boyle, Benjamin, Alegre-Requena, Juan V., Paton, Robert S., McNally, Andrew
Published 2018
Subjects: “...computational chemistry...”

Get access
Get access

Dataset
Select result number 16
16

Heterobiaryl Synthesis By Contractive C–C Coupling Via P(V) Intermediates

by Hilton, Michael C, Zhang, Xuan, Boyle, Benjamin, Alegre-Requena, Juan V., Paton, Robert S., McNally, Andrew
Published 2018
Subjects: “...computational chemistry...”

Get access
Get access

Dataset
Select result number 17
17

Heterobiaryl Synthesis By Contractive C–C Coupling Via P(V) Intermediates

by Hilton, Michael C, Zhang, Xuan, Boyle, Benjamin, Alegre-Requena, Juan V., Paton, Robert S., McNally, Andrew
Published 2018
Subjects: “...computational chemistry...”

Get access
Get access

Dataset
Select result number 18
18

grimme-lab/xtb: xtb version 6.5.1

by Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
Published 2022
Subjects: “...computational-chemistry...”

Get access
Get access

Software
Select result number 19
19

grimme-lab/xtb: xtb version 6.5.0

by Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
Published 2022
Subjects: “...computational-chemistry...”

Get access
Get access

Software
Select result number 20
20

Wailord: Parsers and Reproducibility for Quantum Chemistry

by Rohit Goswami
Published 2022
Subjects: “...computational-chemistry...”

Get access
Get access

Conference Object

Select Page | with selected:

1
2
3
4
5
6
7
Next
Last

Search Tools: Get RSS Feed

Narrow Search

From:

To:

Article in Journal/Newspaper 72 Dataset 19 Thesis 18 Doctoral or Postdoctoral Thesis 5 Other/Unknown Material 5 Software 5 Text 5 Conference Object 4 Master Thesis 2 Bachelor Thesis 1 Book 1 Report 1 Review 1 Still Image 1 see all ...

Daniel Mungo Brasil 16 Alegre-Requena, Juan V. 8 Paton, Robert S. 8 Grimme, Stefan 5 Neese, F. 5 Bannwarth, Christoph 4 Ehlert, Sebastian 4 Skinn, Brian 4 Boyle, Benjamin 3 Cárdenas, Gustavo 3 Ge, Fuchun 3 Hilton, Michael C 3 Luchini, Guilian 3 Mandado, Marcos 3 McNally, Andrew 3 Neese, Frank 3 Palmisano, Vito F. 3 Pinheiro, Max 3 Plasser, Felix 3 Ruano, Lorena 3 Zhang, Xuan 3 Alturaifi, Turki M. 2 Anguita‐Ortiz, Nuria 2 Auer, A. 2 Balle, Thomas 2 Barbatti, Mario 2 Benoit, David M. 2 Buchhorn, Moritz 2 Canale, Valentino 2 Castagnola, Massimo 2 see all ...

DFT 23 TD-DFT 16 espectroscopia 16 lantanídeos 16 Computational Chemistry 11 computational chemistry 10 Computational chemistry 9 ORCA 8 computational-chemistry 7 Chemistry 6 atomistic-simulations 6 quantum-chemistry 6 tight-binding 6 Automation 5 Analytical Hessian 4 FOS Chemical sciences 4 Normal Modes 4 Numerical Hessian 4 Vibrational Frequencies 4 Biophysics 3 GoodVibes 3 Molecular Dynamics 3 Molecular docking 3 Quantum Chemistry 3 Thermochemistry 3 Thermodynamics 3 gaussian 3 ligand coupling 3 lipase 3 mechanism 3 see all ...

DataCite Metadata Store (German National Library of Science and Technology) 25 Wiley Online Library 19 Repositório Institucional da Universidade Federal de Mato Grosso do Sul 16 Zenodo 9 Directory of Open Access Journals: DOAJ Articles 5 Max Planck Society: MPG.PuRe 5 University of California: eScholarship 5 PubMed Central (PMC) 4 ACS Publications 3 Opin vísindi (Iceland) 2 Universidad Nacional de Colombia: Portal de Revistas UN 2 Università degli studi di Trieste: ArTS (Archivio della ricerca di Trieste) 2 Unknown 2 ACS Publications (via Crossref) 1 ARUd'A - Archivio Istituzionale della ricerca dell'università Chieti-Pescara (IRIS) 1 CINECA IRIS Universitá Degli Studi di Sassari 1 Caltech Authors (California Institute of Technology) 1 Czech Technical University in Prague: Digital Library 1 DRO - Deakin Research Online 1 DSpace@IIT Bombay (Indian Institute of Technology) 1 Digital Repository of University of Zaragoza (ZAGUAN) 1 Digital.CSIC (Spanish National Research Council) 1 EleA@Unisa (Università degli Studi di Salerno) 1 IRIS Università degli Studi di Perugia 1 IRUA - Institutional Repository van de Universiteit Antwerpen 1 LIU - Linköping University: Publications (DiVA) 1 Loughborough University: Figshare 1 MDPI Open Access Publishing 1 MSpace at the University of Manitoba 1 Pharmacy & Pharmacology 1 see all ...

Arctic 7 Hartree 6 Antarctic 4 Theodore 4 Davidson 2 Hagen 2 Hess 2 Norway 2 The Antarctic 2 The Baker 2 Allá 1 Baja 1 Canales 1 Carrera 1 Cierva 1 Duda 1 Greenland 1 Hult 1 Jaume 1 Lehtola 1 Lone 1 North Pole 1 Ruud 1 South Pole 1 Tromso 1 Zero Point 1 see all ...

English 78 unknown 41 Portuguese 16 Spanish 4 Czech 1 Russian 1 see all ...

Orca 95 Antarc* 14 Antarctica 11 Methane hydrate 7 Arctic 5 Carbonic acid 5 Antarctic 4 Arctic University of Norway 4 UiT The Arctic University of Norway 4 Ocean acidification 3 Ursus arctos 3 Antarctic Toothfish 2 Iceland 2 susi 2 East Greenland 1 Greenland 1 IPY 1 Ice 1 Korea Polar Research Institute 1 North Pole 1 South pole 1 Tromso 1 University of Tromso 1 ice core 1 permafrost 1 see all ...

Search History
Advanced Search
Search Tips
FAQs
About

Open Polar is a service devoloped by
UiT The Arctic University of Norway
and the Norwegian Polar Institute

Follow us on

Contact

Accessibility statement (Norwegian only)

Open Polar is powered by VuFind

Loading...