The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
[PDF][PDF] Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …
the study of a vast range of problems of chemical interest. An important aspect of many of …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Dual-phosphorescent iridium (III) complexes extending oxygen sensing from hypoxia to hyperoxia
KY Zhang, P Gao, G Sun, T Zhang, X Li… - Journal of the …, 2018 - ACS Publications
Hypoxia and hyperoxia, referring to states of biological tissues in which oxygen supply is in
sufficient and excessive, respectively, are often pathological conditions. Many luminescent …
sufficient and excessive, respectively, are often pathological conditions. Many luminescent …
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
JR Cheeseman, MJ Frisch, FJ Devlin… - Chemical Physics …, 1996 - Elsevier
The first application of the density functional theory (DFT) to the calculation of atomic axial
tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic …
tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic …
Ab initio calculation of molecular chiroptical properties
TD Crawford - Theoretical Chemistry Accounts, 2006 - Springer
This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …
Theoretical methods of potential use for studies of inorganic reaction mechanisms
T Ziegler, J Autschbach - Chemical reviews, 2005 - ACS Publications
It is customary1 to analyze a chemical process as a series of several elementary reaction
steps. In every elementary step, a transformation takes place from one minimum on the …
steps. In every elementary step, a transformation takes place from one minimum on the …
Infrared and Raman vibrational optical activity: theoretical and experimental aspects
LA Nafie - Annual Review of Physical Chemistry, 1997 - annualreviews.org
▪ Abstract Advances in the field of vibrational optical activity (VOA) are reviewed over the
past decade. Topics are surveyed with an emphasis on the theoretical and instrumental …
past decade. Topics are surveyed with an emphasis on the theoretical and instrumental …
Differentiation of β-sheet-forming structures: Ab initio-based simulations of IR absorption and vibrational CD for model peptide and protein β-sheets
Ab initio quantum mechanical computations of force fields (FF) and atomic polar and axial
tensors (APT and AAT) were carried out for triamide strands Ac-AA-NH-CH3 clustered into …
tensors (APT and AAT) were carried out for triamide strands Ac-AA-NH-CH3 clustered into …
Hartree–Fock limit magnetizabilities from London orbitals
Molecular magnetizabilities have been calculated at the Hartree–Fock level for a series of
diamagnetic molecules: H2O, NH3, CH4, PH3, H2S, CO2, CSO, CS2, and C3H4. Gauge …
diamagnetic molecules: H2O, NH3, CH4, PH3, H2S, CO2, CSO, CS2, and C3H4. Gauge …