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2017
1 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A 2017 ;Volum 121.(5) s. 4765-4777
NTNU Untitled
 
2 Madshaven, Inge; Åstrand, Per-Olof; Hestad, Øystein Leif Gurandsrud; Hjortstam, O..
Modeling the transition to fast mode streamers in dielectric liquids. I: 2017 IEEE 19th International Conference on Dielectric Liquids - ICDL. IEEE conference proceedings 2017 ISBN 978-1-5090-4877-9. s. -
ENERGISINT NTNU Untitled
 
3 Mahmoodinia, Mehdi; Trinh, Thuat; Åstrand, Per-Olof; Tran, Quang Khanh.
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol. Physical Chemistry, Chemical Physics - PCCP 2017 ;Volum 19. s. 28596-28603
NTNU Untitled
 
4 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material. Journal of Physical Chemistry C 2017 ;Volum 121.(38) s. 20802-20812
NTNU Untitled
 
5 Åstrand, Per-Olof.
Metal clusters on carbon surfaces as catalysts: Insights from atomistic calculations. University of Copenhagen; 2017-04-20 - 2017-04-20
NTNU Untitled
 
6 Åstrand, Per-Olof.
Open access to scientific papers and academic textbooks. Kjemi 2017 ;Volum 3. s. 10-11
NTNU Untitled
 
2016
7 Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando.
Polarisation of polar dumbbell fluids in thermal gradients: the importance of the treatment of electrostatic interactions. Molecular Physics 2016 ;Volum 114. s. 3249-3254
NTNU Untitled
 
8 Haghdani, Shokouh; Gautun, Odd Reidar; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A 2016 ;Volum 120. s. 7351-7360
NTNU Untitled
 
9 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Implicit and Explicit Solvent Effects on Optical Rotation for Molecules with Internal Hydrogen Bonds. 6th EuCheMs Chemistry Congress; 2016-09-11 - 2016-09-15
NTNU Untitled
 
10 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations for a Group of Fluorinated Alcohols and Amines. 17th Tetrahedron Symposium; 2016-06-28 - 2017-07-01
NTNU Untitled
 
11 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A 2016 ;Volum 120.(40) s. 7973-7986
NTNU Untitled
 
12 Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik.
Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation 2016 ;Volum 12. s. 535-548
NTNU Untitled
 
13 Hestad, Øystein Leif Gurandsrud; Vuong, Au-Dung; Madshaven, Inge; Åstrand, Per-Olof Harald.
Thermal Decomposition of Cyclohexane by Kinetic Monte Carlo Simulations and its Relevance to Streamer Formation. I: 2016 Annual Conference on Electric Insulation and Dielectric Phenomena - CEIDP 2016. IEEE conference proceedings 2016 ISBN 978-1-5090-4654-6. s. 404-407
ENERGISINT NTNU Untitled
 
14 Mahmoodinia, Mehdi; Chen, De; Åstrand, Per-Olof.
Platinum clusters with a carbon support material as catalysts: ReaxFF simulations and DFT calculations. Magical Mystery Tour of Electron Correlation; 2016-10-24 - 2016-10-26
NTNU Untitled
 
15 Mahmoodinia, Mehdi; Trinh, Thuat; Åstrand, Per-Olof.
Bond Scission Mechanisms of Ethylene Glycol on Pt Catalyst: Density Functional Theory. The 8th Molecular Quantum Mechanics; 2016-06-26 - 2016-07-01
NTNU Untitled
 
16 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
CO Activation on Edge Functionalized Graphene-based Pt Clusters: Electronic and Catalytic Properties. Girona Seminar 2016: “Predictive Catalysis: Transition-Metal Reactivity by Design”; 2016-04-17 - 2016-04-20
NTNU Untitled
 
17 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
Influence of Carbon Support on Electronic Structure and Catalytic Activity of Pt Catalysts: Binding to the CO Molecule. Journal of Physical Chemistry C 2016 ;Volum 120. s. 12452-12462
NTNU Untitled
 
18 Moqadam, Mahmoud.
Mechanistic Study of Chemical Reactions Using Path Sampling. : Skipnes Kommunikasjon as 2016 (ISBN 978+82+326+2070+8) 160 s.
NTNU Untitled
 
19 Walderhaug, Martin E.
Properties of gold clusters and molecule-coated gold clusters as studied by molecular modeling. : NTNU-IKJ 2016 69 s.
NTNU Untitled
 
20 Åstrand, Per-Olof.
Atomistic Models: Concepts in Computational Chemistry. bookboon.com 2016 (ISBN 978-87-403-1416-8) 126 s.
NTNU Untitled
 
21 Åstrand, Per-Olof.
Molecular modeling of dielectric properties. The first COREM Workshop; 2016-12-07 - 2016-12-08
NTNU Untitled
 
22 Åstrand, Per-Olof; Mahmoodinia, Mehdi; Chen, De.
Metal clusters on carbon surfaces as catalysts: Molecular dynamics simulations and quantum chemical calculations. International Conference of Computational Methods in Sciences and Engineering; 2016-03-17 - 2016-03-20
NTNU Untitled
 
2015
23 Daub, Christopher David; Tafjord, Joakim; Kjelstrup, Signe; Åstrand, Per-Olof; Bresme, Fernando.
Interplay between thermomolecular orientation and imposed density gradients in models of confined fluids. Pacifichem 2015; 2015-12-15 - 2015-12-21
NTNU Untitled
 
24 Daub, Christopher David; Zamiri, Reza; Österberg, Ulf Lennart; Åstrand, Per-Olof; Bresme, Fernando.
Probing thermomolecular orientation and fluid polarization by terahertz spectroscopy: Molecular dynamics simulations and experiments. Pacifichem 2015; 2015-12-15 - 2015-12-21
NTNU Untitled
 
25 Daub, Christopher David; Åstrand, Per-Olof; Bresme, Fernando.
Lithium ion-water clusters in strong electric fields: A quantum chemical study. Journal of Physical Chemistry A 2015 ;Volum 119.(20) s. 4983-4992
NTNU Untitled
 
26 Daub, Christopher David; Åstrand, Per-Olof; Tafjord, Joakim; Kjelstrup, Signe; Bresme, Fernando.
Orientational Effects in a Model Fluid Between Confining Walls and in a Thermal Gradient and/or an External Gravitational Field. 19th Symposium on Thermophysical Properties; 2015-06-21 - 2015-06-26
NTNU Untitled
 
27 Daub, Christopher David; Åstrand, Per-Olof; Zamiri, Reza; Österberg, Ulf Lennart; Bresme, Fernando.
Structural and Dynamic Correlations of Alkali Halide Salts in Water/Alcohol Mixtures: a Combined Optical Kerr Effect (OKE) Spectroscopy and Molecular Dynamics Investigation. 19th Symposium on Thermophysical Properties; 2015-06-21 - 2015-06-26
NTNU Untitled
 
28 Davari, Nazanin; Daub, Christopher David; Åstrand, Per-Olof; Unge, Mikael.
Local Field Factors and Dielectric Properties of Liquid Benzene. Journal of Physical Chemistry B 2015 ;Volum 119.(35) s. 11839-11845
NTNU Untitled
 
29 Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof.
Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations. ICCMSE 2015; 2015-03-20 - 2015-03-23
NTNU Untitled
 
30 Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof.
Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations. AIP Conference Proceedings 2015 ;Volum 1702.
NTNU Untitled
 
31 Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof.
Local field factors from a polarizable force field and molecular dynamics simulations. Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU Untitled
 
32 Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof; Schatz, George C..
Local electric field factors by a combined charge-transfer and point-dipole interaction model. RSC Advances 2015 ;Volum 5.(40) s. 31594-31605
NTNU Untitled
 
33 Davari, Nazanin; Åstrand, Per-Olof; Unge, Mikael.
Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules. Chemical Physics 2015 ;Volum 447. s. 22-29
NTNU Untitled
 
34 Davari, Nazanin; Åstrand, Per-Olof; Unge, Mikael.
Molecular modeling in the design of electrically insulating liquids. Pacifichem; 2015-12-15 - 2015-12-20
NTNU Untitled
 
35 Davari, Nazanin.
Molecular modeling of ionization processes relevant for electrically insulating liquids. Trondheim: NTNU Grafisk senter 2015 (ISBN 978-82-326-0938-3) ;Volum 2015.105 s. Doktoravhandlinger ved NTNU(141)
NTNU Untitled
 
36 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations of Fluorinated Alcohols and Amines. Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU Untitled
 
37 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof.
Optical Rotation Calculations of Fluorinated Alcohols and Amines: The Role of Basis Set Convergence. 10th European Conference on Computational Chemistry (EuCO-CC 2015); 2015-08-31 - 2015-09-03
NTNU Untitled
 
38 Lisø, Daniel; Åstrand, Per-Olof.
Effects of pressure on the piezoelectric performance of potassium niobate. NKS Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU Untitled
 
39 Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De.
Atomic and electronic structure of transition metal-graphene nanoflake interactions. The 15th International Congress of Quantum Chemistry; 2015-06-08 - 2015-06-13
NTNU Untitled
 
40 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons. Journal of Physical Chemistry C 2015 ;Volum 119.(43) s. 24425-24438
NTNU Untitled
 
41 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
Density Functional Study of CO Adsorption on Edge-Functionalized Graphene-Supported Pt Clusters. Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU Untitled
 
42 Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De.
Reactivity of metal atoms and clusters on carbon surfaces: Insights from Reax simulations and DFT calculations. Pacifichem; 2015-12-15 - 2015-12-20
NTNU Untitled
 
43 Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur.
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A 2015 ;Volum 119.(40) s. 10195-10203
NTNU Untitled
 
44 Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Åstrand, Per-Olof; van Erp, Titus Sebastiaan.
A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics 2015 ;Volum 143:184113.(18)
NTNU Untitled
 
45 Skjelbred, Kristin Marie; Andersson, Stefan; Åstrand, Per-Olof; van Erp, Titus Sebastiaan; Støvneng, Jon Andreas.
Reduction of chromium oxide by methane: Density functional theory studies. Pacifichem; 2015-12-15 - 2015-12-20
NTNU SINTEF Untitled
 
46 Skjelbred, Kristin Marie; Åstrand, Per-Olof; Andersson, Stefan; Støvneng, Jon Andreas.
DFT studies of surface and bulk chromium oxide in connection to reduction by methane. NKS Annual Meeting in Quantum and Computational Chemistry; 2015-06-29 - 2015-06-30
NTNU SINTEF Untitled
 
47 Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan.
Surface and Bulk Properties of Chromium Oxide: Implications for Reduction by Methane. ICCMSE 2015; 2015-03-20 - 2015-03-23
NTNU SINTEF Untitled
 
48 Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan.
Surface and bulk properties of chromium oxide: Implications for reduction by methane. AIP Conference Proceedings 2015 ;Volum 1702:090061.
NTNU SINTEF Untitled
 
49 Åstrand, Per-Olof.
Classical point polarizability models for optical properties. Guest lecture Imperial College; 2015-11-24
NTNU Untitled
 
50 Åstrand, Per-Olof.
Classical point polarizability models for optical properties. Guest lecture RMIT University; 2015-03-03
NTNU Untitled
 
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