Theoretical Chemistry Accounts

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Bernd A. Hess (ed): Relativistic Effects in Heavy-Element Chemistry and Physics
Theoretical Chemistry Accounts - - 2003
Uzi Kaldor
Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes
Theoretical Chemistry Accounts - Tập 134 - Trang 1-11 - 2015
Adèle D. Laurent, Aymeric Blondel, Denis Jacquemin
Aiming to pinpoint an atomic basis set providing accurate transition energies at a minimal computational cost, we investigate the evolution with basis set size of the energy of low-lying excited states in nine representative conjugated dyes with a wide panel of theoretical approaches, namely TD-DFT, SOPPA, ADC(2), CIS(D), CC2, EOM-CCSD, as well as several scaled opposite spin variants, namely SOS-...... hiện toàn bộ
Are pterins able to modulate oxidative stress?
Theoretical Chemistry Accounts - Tập 127 - Trang 485-492 - 2010
Ana Martínez, Andrés Barbosa
Pterins (also known as pteridines) are common animal colorants that constitute heterocyclic compounds and have the highest nitrogen content of any pigment analyzed from animals. It has been reported that pterins modulate oxidative stress as these molecules are able to scavenge free radicals. Previous reports suggest three possible mechanisms that are responsible for scavenging free radicals; these...... hiện toàn bộ
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions
Theoretical Chemistry Accounts - Tập 134 - Trang 1-6 - 2015
Patrick Cassam-Chenaï
An expression for the square of the spin operator expectation value, $$\langle S^2 \rangle$$ , is obtained for a general complex Hartree–Fock wave function and decomposed into four contributions: the main one whose expression is formally identical...... hiện toàn bộ
Density-difference maps in quantum chemistry
Theoretical Chemistry Accounts - Tập 60 - Trang 561-572 - 1982
E. Steiner
Electron density-difference maps, used to study the changes that occur when a molecule changes its state or when the nuclei of a molecule change their relative positions, are generally useful only if the atomic densities cancel when one molecular density distribution is subtracted from the other. When, as in the case of the nonrigid internal rotation in ethane, such a cancellation of atomic densit...... hiện toàn bộ
Crystal field calculation of g values and zero-field splitting for high spin ferric complexes of rhombic character
Theoretical Chemistry Accounts - Tập 50 - Trang 95-116 - 1978
Amy S. Rispin, Mitsuo Sato, Hideo Kon
For high spin ferric ions in rhombic symmetry, we have used a crystal field model to relate term splittings of the 4 T 1, 2 T 2 and 4 T 2 excited states to zerofield split energies and g values of the 6 A 1 term. In this model five crystal field parameters were used, namely, one cubic parameter, two tetragonal parameters and second and fourth order rhombic parameters. In tetragonal symmetry with o...... hiện toàn bộ
Structural optimization of atomic clusters by tabu search in descriptor space
Theoretical Chemistry Accounts - Tập 112 Số 1 - Trang 7-15 - 2004
Joey T. Cheng, René Fournier
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor
Theoretical Chemistry Accounts - Tập 139 - Trang 1-12 - 2020
Priyanka De, Kunal Roy
Dopamine (D2) receptor has emerged as a potent drug target for the diagnosis and treatment of Parkinson’s disease (PD). Radiolabelled imaging such as positron emission tomography (PET) has been recognized as an important tool in medicinal chemistry useful for the early diagnosis of PD. The present study explores quantitative structure—activity relationship analysis of 34 PET imaging agents targete...... hiện toàn bộ
Substitution symmetry
Theoretical Chemistry Accounts - Tập 67 - Trang 339-367 - 1985
Werner Hässelbarth
Pólya's enumeration theory and its generalizations are refined to count derivatives of symmetrical parent compounds with any specified subsymmetry. Equivalently, enumeration of orbits of mappings, upon which a group acts by acting on their domain and their range, is refined to count orbits with stabilizers in any specified conjugacy class of subgroups.
The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations
Theoretical Chemistry Accounts - Tập 116 Số 1-3 - Trang 262-273 - 2006
Andrij Baumketner, Joan‐Emma Shea
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