Annual Reports on Computational Chemistry
-10%
portes grátis
Annual Reports on Computational Chemistry
Dixon, David A.
Elsevier - Health Sciences Division
11/2022
214
Dura
Inglês
9780323990929
15 a 20 dias
1000
Descrição não disponível.
1. Atomistic modelling of surface plasmon resonances Lasse Kragh Sorensen 2. Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis Michelle Coote and Longkun Xu 3. Entropy considerations in catalysis Vassiliki-Alexandra Glezakou and Roger Rousseau 4. High level computational chemistry methods Amir Karton 5. Computational Organofluorine chemistry David Dixon
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Amine boranes; BN dative bond energies; Born-Oppenheimer; Catalysis; CCSD(T); CCSDT(Q); CCSDTQ; Chemical accuracy; Complete basis set limit; Composite ab initio methods; Computational thermochemistry; Continuum solvent; Core-valance; Correlation-consistent basis sets; Coupled-cluster theory; Data science; Enhanced sampling; Entropy; Explicit solvent simulation; G3(MP2) composite correlated molecular orbital theory; Heats of combustion; Heats of formation; High energy compounds; Jacob's Ladder; Molecular simulations; Non-equilibrium solvation; pKa values; Pople diagram; Post-CCSD(T); Quantum chemistry; Reaction pathways; Redox potentials; Scalar relativistic; Solvation; Spin-orbit
1. Atomistic modelling of surface plasmon resonances Lasse Kragh Sorensen 2. Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis Michelle Coote and Longkun Xu 3. Entropy considerations in catalysis Vassiliki-Alexandra Glezakou and Roger Rousseau 4. High level computational chemistry methods Amir Karton 5. Computational Organofluorine chemistry David Dixon
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Amine boranes; BN dative bond energies; Born-Oppenheimer; Catalysis; CCSD(T); CCSDT(Q); CCSDTQ; Chemical accuracy; Complete basis set limit; Composite ab initio methods; Computational thermochemistry; Continuum solvent; Core-valance; Correlation-consistent basis sets; Coupled-cluster theory; Data science; Enhanced sampling; Entropy; Explicit solvent simulation; G3(MP2) composite correlated molecular orbital theory; Heats of combustion; Heats of formation; High energy compounds; Jacob's Ladder; Molecular simulations; Non-equilibrium solvation; pKa values; Pople diagram; Post-CCSD(T); Quantum chemistry; Reaction pathways; Redox potentials; Scalar relativistic; Solvation; Spin-orbit
