We present a new approach for the assignment of a point group to a molecule when the structure conforms only approximately to the symmetry. It proceeds by choosing a coordinate frame that minimises a measure of symmetry breaking that is computed efficiently as a simple function of the molecular coordinates and point group specification
Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunction...
{http://pubs.nrc-cnrc.gc.ca/cgi-bin/rp/rp2\_book\_e?mlist2\_90. The first four chapters of the book ...
Author Institution: Department of Chemistry, Princeton UniversityMolecular symmetry, as formalized b...
We present a new approach for the assignment of a point group to a molecule when the structure confo...
Symmetry is an extremely useful and powerful tool in computationalChemistry, both for predicting the...
Conventional methods of identifying the point group of a molecule require skills in finding symmetry...
A computer algorithm is developed to narrow down the list of possible structural geometries of a mol...
A computer algorithm is developed to narrow down the list of possible structural geometries of a mol...
Symmetry elements and point groups are important aspects in chemistry education and many upper class...
Any object with a characteristic shape possesses symmetry. Such an object could be a house, a tennis...
As quantum-chemical calculations of molecules in static external magnetic fields are becoming increa...
Abstract: We introduce a new mathematical tool for quantifying the symmetry contents of molecular st...
Chemists are more used to the operational de?nition of symmetry, which crystallographers have been u...
The majority of properties of physical systems and molecules are derived from the character and inte...
The success of the first edition of this book has encouraged us to revise and update it. In the seco...
Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunction...
{http://pubs.nrc-cnrc.gc.ca/cgi-bin/rp/rp2\_book\_e?mlist2\_90. The first four chapters of the book ...
Author Institution: Department of Chemistry, Princeton UniversityMolecular symmetry, as formalized b...
We present a new approach for the assignment of a point group to a molecule when the structure confo...
Symmetry is an extremely useful and powerful tool in computationalChemistry, both for predicting the...
Conventional methods of identifying the point group of a molecule require skills in finding symmetry...
A computer algorithm is developed to narrow down the list of possible structural geometries of a mol...
A computer algorithm is developed to narrow down the list of possible structural geometries of a mol...
Symmetry elements and point groups are important aspects in chemistry education and many upper class...
Any object with a characteristic shape possesses symmetry. Such an object could be a house, a tennis...
As quantum-chemical calculations of molecules in static external magnetic fields are becoming increa...
Abstract: We introduce a new mathematical tool for quantifying the symmetry contents of molecular st...
Chemists are more used to the operational de?nition of symmetry, which crystallographers have been u...
The majority of properties of physical systems and molecules are derived from the character and inte...
The success of the first edition of this book has encouraged us to revise and update it. In the seco...
Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunction...
{http://pubs.nrc-cnrc.gc.ca/cgi-bin/rp/rp2\_book\_e?mlist2\_90. The first four chapters of the book ...
Author Institution: Department of Chemistry, Princeton UniversityMolecular symmetry, as formalized b...
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