A new ab-initio approach for NMR chemical shifts in periodic systems
D Sebastiani, M Parrinello - The Journal of Physical Chemistry A, 2001 - ACS Publications
We present a new method for computing NMR chemical shifts and magnetic susceptibilities
in extended systems through an ab initio density functional perturbation theory approach …
in extended systems through an ab initio density functional perturbation theory approach …
Nonperturbative ab initio calculations in strong magnetic fields using London orbitals
EI Tellgren, A Soncini, T Helgaker - The Journal of chemical physics, 2008 - pubs.aip.org
A self-consistent field (SCF) London-orbital computational scheme to perform gauge-origin
independent nonperturbative calculations for molecules in strong magnetic fields is …
independent nonperturbative calculations for molecules in strong magnetic fields is …
A comparison of methods for the calculation of NMR chemical shifts
A theory (MPL) to compute the NMR chemical shifts in condensed matter systems using
periodic boundary conditions was presented by F. Mauri, B. Pfrommer, and SG Louie [Phys …
periodic boundary conditions was presented by F. Mauri, B. Pfrommer, and SG Louie [Phys …
AB-INITIO CALCULATIONS OF NMR PARAMETERS IN CONDENSED PHASES
D Sebastiani - Modern Physics Letters B, 2003 - World Scientific
We review the development of electronic structure methods for the calculation of nuclear
magnetic resonance (NMR) properties in condensed matter over the last years. The key …
magnetic resonance (NMR) properties in condensed matter over the last years. The key …
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory
L Füsti-Molnar, P Pulay - The Journal of chemical physics, 2002 - pubs.aip.org
This paper introduces two developments for the application of plane wave basis sets for
accurate molecular calculations.(1) An analytical formula is introduced for the momentum …
accurate molecular calculations.(1) An analytical formula is introduced for the momentum …
TOMBO: All-electron mixed-basis approach to condensed matter physics
S Ono, Y Noguchi, R Sahara, Y Kawazoe… - Computer physics …, 2015 - Elsevier
TOMBO is a computer code for calculating the electronic structure of systems that consist
both of core and valence electrons and nuclei, based on density-functional theory. It is …
both of core and valence electrons and nuclei, based on density-functional theory. It is …
Formation of As-and Ge-doped heterofullerenes
T Ohtsuki, K Ohno, K Shiga, Y Kawazoe, Y Maruyama… - Physical Review B, 1999 - APS
Abstract Radioactive heterofullerenes As* C 59, As* C 69 (As*= 71 As, 72 As, 74 As), 69
GeC 59, and their polymers are detected by using radiochemical and radiochromatographic …
GeC 59, and their polymers are detected by using radiochemical and radiochromatographic …
Ab initio quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach
A state-of-the-art GW calculation is carried out for small sodium clusters, Na 2, Na 4, Na 6,
and Na 8. The quasiparticle energies are evaluated by employing an ab initio GW code …
and Na 8. The quasiparticle energies are evaluated by employing an ab initio GW code …
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
T Rocha-Rinza, K Sneskov, O Christiansen… - Physical Chemistry …, 2011 - pubs.rsc.org
Using advanced QM/MM methods, the surprisingly negligible shift of the lowest-lying bright
electronic excitation of the deprotonated p-coumaric acid (pCA−) within the photoactive …
electronic excitation of the deprotonated p-coumaric acid (pCA−) within the photoactive …
All-electron mixed basis calculations of and ZnO crystals
In transition metal oxide systems, there exists a serious discrepancy between the theoretical
quasiparticle energies and the experimental photoemission energies. To improve the …
quasiparticle energies and the experimental photoemission energies. To improve the …