Dinu, Dennis F. Podewitz, Maren Grothe, Hinrich Loerting, Thomas Liedl, Klaus R.
Published in
Theoretical Chemistry Accounts
The key feature of matrix-isolation infrared (MI-IR) spectroscopy is the isolation of single guest molecules in a host system at cryogenic conditions. The matrix mostly hinders rotation of the guest molecule, providing access to pure vibrational features. Vibrational self-consistent field (VSCF) and configuration interaction computations (VCI) on a...
Wang, Kexin Ding, Yadan Hong, Xia Liu, Yichun
Published in
Microchimica Acta
A reliable, rapid and ultrasensitive immunoassay is described for determination of immunoglobulin G (IgG). It is making use of biofunctional magnetite (Fe3O4) superparticles coated with SiO2 and serving as an infrared (IR) probe. The unique IR fingerprint signals originating from the transverse and longitudinal phonon modes, respectively, of the as...
Isogai, Makoto Houjou, Hirohiko
Published in
Journal of Molecular Modeling
We propose some methods for quantifying the reliability of coarse-grained representations of displacement vectors of normal mode vibrations. In the framework of our basic theory, the original displacement vectors are projected onto a lower-dimensional (i.e., a coarse-grained) space. Four types of functions denoted fidelity indices were introduced a...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
Andersen, Vinca Bonde Berg, Rolf W. Shim, Irene
The iminodisulfonate, [N(SO3)2]3–, and phosphinodisulfonate, [P(SO3)2]3–, ions have been investigated by performing ab initio MP2/6-311+G**calculations. The nitrogen and phosphorus atoms as part of the ions are shown to be divalent with a negative charge and two lone pairs on the nitrogen and phosphorus atoms. The experimentally known calcium sodiu...
