[PDF] Top 20 Relativistic coupled cluster theory - in molecular properties and in electronic structure
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Relativistic coupled cluster theory - in molecular properties and in electronic structure
... studying molecular properties in a relativistic framework is not very much different from a non-relativistic ...lies in the molecular Hamiltonian and nature of the ... Voir le document complet
141
Geometries, electronic structures and physico-chemical properties of astatine species: An application of relativistic quantum mechanics
... 2 Theory and Methods In molecular quantum mechanics, the derivation of the electronic energy and molecular properties for a chemical system requires the knowledge ... Voir le document complet
203
Electronic transfers in lanthanides complexes : from the electronic structure to the reactivity
... spins in the exchange ...energy and electronic structure ...Möller-Plesset theory (MP) [] ...order and one of the most used correction [] to HF to account for the dynamic ... Voir le document complet
237
The DIRAC code for relativistic molecular calculations
... 2- and 4- component relativistic molecular calculations at the level of Hartree–Fock, Kohn– Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference ... Voir le document complet
48
Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules XH (X = As, Sb, Bi)
... one- and two-electron spin-own-orbit coupling and spin-own-orbit- correlation coupling ...coupling and spin-other-orbit interactions due to lim- itations in the implemented Hamiltonian ... Voir le document complet
17
Electronic structure theory to decipher the chemical bonding in actinide systems
... of theory often include dispersion and other correlation components which are not available at the HF ...the electronic structure of the actinide complexes, electron correlation and ... Voir le document complet
31
Characterization of β-turns by electronic circular dichroism spectroscopy: A coupled molecular dynamics and time-dependent density functional theory computational study
... 1 and a class B for peptide ...III structure, rather than type I. Type II (peptides 2 and 3) was characterized by a ECD spectrum having two positive bands at ~230 nm and ~200 nm, a feature not ... Voir le document complet
41
Relativistic coupled cluster theory for excited states at a general excitation rank : applications to diatomic molecules
... rank relativistic Coupled Cluster is presented with which electronically excited states can be calculated at high accuracy using linear response ...theory. In the first paper [80] or ... Voir le document complet
215
Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
... magnetic properties of molecules, such as magnetizabilities, are independent of the gauge origin of the external magnetic field, is through the use of the physically motivated magnetic- field dependent London ... Voir le document complet
15
Molecular conformations and game theory
... : Molecular conformations and game theory Keywords : Structure, transition, protein, RNA, game theory, convergence, equilibrium Abstract : Proteins and Ribonucleic Acids are the ... Voir le document complet
147
Electronic structure near an antiphase boundary in magnetite
... tronic structure near structural defects in magnetite cannot be found in the ...the electronic struc- ture near antiphase boundaries would actually be very useful to understand the physical ... Voir le document complet
7
Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations
... initio electronic structure calculations with time-resolved experimental measurements of dissociative ionization in CHBr 2 COCF 3 , we have devel- oped a detailed picture of the fragmentation ... Voir le document complet
8
Connecting electronic entropy to empirically accessible electronic properties in high temperature systems
... Connecting Electronic Entropy to Empirically Accessible Electronic Properties in High Temperature Systems A quantitative theoretical model connecting the thermopower and ... Voir le document complet
32
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
... mentioned in the Computational Details section, to further improve the EOM-CCSD/ELMO description, and particularly to try to partially introduce the polarization response effects, we have adopted and ... Voir le document complet
61
Growth, structure and electronic properties of ternary transition metal nitrides thin films
... The Drude plasma energy Epu has been determined to be 9.15 eV, which is higher than other reported values for TaN, indicating a higher conduction electron density; this is most likely be[r] ... Voir le document complet
173
Van der Waals epitaxy of two-dimensional single-layer h-BN on graphite by molecular beam epitaxy: Electronic properties and band structure
... (B) and nitrogen (N) atoms: cubic (c-BN), hexagonal (h-BN), rhombohedral (r-BN) and wurt- zite (w-BN), and the variety of properties of BN materials are strongly related to these crystal ... Voir le document complet
7
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
... WI8 and MI7 subsets, dRPA gives largely under- estimated interaction energies, with MA%Es of ...31.2% and 13.5%, respectively. This may not be surprising since, in the limit of large separation, ... Voir le document complet
9
Variational coupled cluster for ground and excited states
... the cluster operator includes only pair excitations), we have looked at the VpCCD solution structure of two model systems, namely the linear and ring H 4 molecules, both in the minimal STO- 6G ... Voir le document complet
17
Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations
... TAx and Tors modes, as well as the decaying TAy and LA modes which have higher ...TAx and Tors modes reaches as high as ...modes in the TAx and Tors polariza- tions but these cross ... Voir le document complet
11
Higher-dimensional cluster combinatorics and representation theory
... the cluster algebras of type A n , which fit within both the families of cluster algebras mentioned ...representation theory of the path algebra of an A n quiver; the surface to which they correspond ... Voir le document complet
41
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