Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
The molecular basis of working mechanism of natural polyphenolic antioxidants
In this review, we present a summary of the research work performed so far using high
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
Toward a systematic molecular orbital theory for excited states
JB Foresman, M Head-Gordon, JA Pople… - The Journal of …, 1992 - ACS Publications
Conclusions The reactions of an A1 atom with a C02 molecule were investigated by ab initio
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
Hydroformylation of pyrolysis oils to aldehydes and alcohols from polyolefin waste
Waste plastics are an abundant feedstock for the production of renewable chemicals.
Pyrolysis of waste plastics produces pyrolysis oils with high concentrations of olefins (> 50 …
Pyrolysis of waste plastics produces pyrolysis oils with high concentrations of olefins (> 50 …
RI-MP2: first derivatives and global consistency
F Weigend, M Häser - Theoretical Chemistry Accounts, 1997 - Springer
The evaluation of RI-MP2 first derivatives with respect to nuclear coordinates or with respect
to an external electric field is described. The prefix RI indicates the use of an approximate …
to an external electric field is described. The prefix RI indicates the use of an approximate …
Semi-direct algorithms for the MP2 energy and gradient
The cost (via the number of two-electron integral evaluations) and the maximum size of a
direct second-order Møoller-Plesset (MP2) energy or gradient calculation are both …
direct second-order Møoller-Plesset (MP2) energy or gradient calculation are both …
Energy decomposition analysis of covalent bonds and intermolecular interactions
An energy decomposition analysis method is implemented for the analysis of both covalent
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …
Synergistically integrated phosphonated poly (pentafluorostyrene) for fuel cells
Modern electrochemical energy conversion devices require more advanced proton
conductors for their broad applications. Phosphonated polymers have been proposed as …
conductors for their broad applications. Phosphonated polymers have been proposed as …
PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
DN Laikov, YA Ustynyuk - Russian chemical bulletin, 2005 - Springer
Main characteristics are described of the PRIRODA quantum-chemical program suite
designed for the study of complex molecular systems by the density functional theory, at the …
designed for the study of complex molecular systems by the density functional theory, at the …
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
An obstacle to obtaining vibrational frequencies of large molecules via second-order Møller—
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …