검색결과 : 96건
| No. | Article |
|---|---|
| 1 |
Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method Ryley MS, Withnall M, Irons TJP, Helgaker T, Teale AM Journal of Physical Chemistry A, 125(1), 459, 2021 |
| 2 |
First-Principles Calculation of H-1 NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics Castro AC, Balcells D, Repisky M, Helgaker T, Cascella M Inorganic Chemistry, 59(23), 17509, 2020 |
| 3 |
Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory Irons TJP, Spence L, David G, Speake BT, Helgaker T, Teale AM Journal of Physical Chemistry A, 124(7), 1321, 2020 |
| 4 |
Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field Adamowicz L, Stanke M, Tellgren E, Helgaker T Chemical Physics Letters, 682, 87, 2017 |
| 5 |
Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field Adamowicz L, Tellgren EI, Helgaker T Chemical Physics Letters, 639, 295, 2015 |
| 6 |
Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory Hoffmann MR, Helgaker T Journal of Physical Chemistry A, 119(9), 1548, 2015 |
| 7 |
Mechanochemistry: The Effect of Dynamics Smalo HS, Rybkin VV, Klopper W, Helgaker T, Uggerud E Journal of Physical Chemistry A, 118(36), 7683, 2014 |
| 8 |
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations Helgaker T, Coriani S, Jorgensen P, Kristensen K, Olsen J, Ruud K Chemical Reviews, 112(1), 543, 2012 |
| 9 |
A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields Lange KK, Tellgren EI, Hoffmann MR, Helgaker T Science, 337(6092), 327, 2012 |
| 10 |
A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields Lange KK, Tellgren EI, Hoffmann MR, Helgaker T Science, 337(6092), 327, 2012 |