Theoretical Chemistry Accounts

Công bố khoa học tiêu biểu

* Dữ liệu chỉ mang tính chất tham khảo

Sắp xếp:  
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
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.
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
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
The importance of Colle–Salvetti for computational density functional theory
Theoretical Chemistry Accounts - Tập 123 - Trang 165-169 - 2009
Nicholas C. Handy
The purpose of this presentation is to show the importance of the Colle–Salvetti (Theor Chim Acta 37:329, 1975) paper in the development of modern computational density functional theory. To do this we cover the following topics (1) the Bright Wilson understanding (2) the Kohn–Sham equations (3) local density exchange (4) the exchange-hole (5) generalised gradient approximation for exchange (Becke...... hiện toàn bộ
Folding and thermodynamic studies of Trp-cage based on polarized force field
Theoretical Chemistry Accounts - - 2012
Ye Mei, Caiyi Wei, Yew Mun Yip, Chun Ying Ho, John Z. H. Zhang, Dawei Zhang
Two replica exchange molecular dynamics (REMD) simulations were carried out to study the thermodynamics of a 20-residue Trp-cage folding based on a newly developed polarized protein-specific charge (PPC). Starting from a fully extended conformation, Trp-cage native conformation was successfully sampled using REMD based on a 3-step PPC update. Next, the obtained Trp-cage folded conformation was the...... hiện toàn bộ
Tổng số: 5,399   
  • 1
  • 2
  • 3
  • 4
  • 5
  • 6
  • 10