Results 11 to 20 of about 15,459,849 (275)
Electrochimica Acta, 2006 Recent progress in the ab initio quantum chemistry study of cathode oxygen reduction on fuel cell catalysts is reviewed with emphasis on density functional theory and ab initio molecular dynamics methods. The capabilities of these methods are illustrated
David P Wilkinson +2 more
exaly +2 more sources
The density matrix renormalization group for ab initio quantum chemistry [PDF]
European Physical Journal D, 2014 During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full ...
Sebastian Wouters
exaly +2 more sources
Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core +6 more sources
Reduced dimensionality spin-orbit dynamics of CH3 + HCl reversible arrow CH4 Cl on ab initio surfaces [PDF]
, 2011 A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH3 + HCl reversible arrow CH4 + Cl(P-2(J)) reaction.
Simon T. Banks +9 more
core +1 more source
Molecules, 2022 Boron hydrides have been an object of intensive theoretical and experimental investigation for many decades due to their unusual and somewhat unique bonding patterns.
Anton S. Pozdeev +3 more
doaj +1 more source
Simulations of proton transfer processes using reactive force fields [PDF]
, 2006 Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
core +1 more source
Numerical methods in understanding reaction pathways NOx oxidation
Budownictwo i Architektura, 2016 Different quantum chemical models were applied in energetic analysis of process of oxidation of NO and NO2 through reaction with ozone generated by non-thermal equilibrium (low temperature), atmospheric pressure plasma.
Justyna Jaroszyńska-Wolińska +1 more
doaj +1 more source
Ab initio solution of the many-electron Schrödinger equation with deep neural networks
Physical Review Research, 2020 Given access to accurate solutions of the many-electron Schrödinger equation, nearly all chemistry could be derived from first principles. Exact wave functions of interesting chemical systems are out of reach because they are NP-hard to compute in ...
David Pfau +3 more
doaj +1 more source
Ab initio melting curve of the fcc phase of aluminum [PDF]
, 2002 The melting curve of the face-centered cubic (fcc) phase of aluminum has been determined from 0 to similar to150 GPa using first-principles calculations of the free energies of both the solid and liquid.
Alfe D, Vocadlo, L, Alfe, D, Vocadlo L
core +1 more source
Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program [PDF]
, 2022 The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond-dissociating molecules, polyradicals, to large conjugated molecules and ...
Yinxuan, Song +9 more
core +1 more source