A5006873512- History and advancements in chemistry
- Philosophy and History of Science
- Advanced Chemical Physics Studies
- Various Chemistry Research Topics
- Computational Drug Discovery Methods
- Spectroscopy and Quantum Chemical Studies
- Atmospheric Ozone and Climate
- Quantum Mechanics and Applications
- Chemistry and Stereochemistry Studies
- Origins and Evolution of Life
- Philosophy, Science, and History
- Atomic and Subatomic Physics Research
- Information and Cyber Security
- Chemistry and Chemical Engineering
- Atomic and Molecular Physics
- Molecular Spectroscopy and Structure
- Advanced Physical and Chemical Molecular Interactions
- Geographic Information Systems Studies
- Molecular spectroscopy and chirality
- Cybersecurity and Cyber Warfare Studies
- Quantum, superfluid, helium dynamics
- Spectroscopy and Laser Applications
- nanoparticles nucleation surface interactions
- Cybercrime and Law Enforcement Studies
- Solid-state spectroscopy and crystallography
Queensland University of Technology
2021-2022
The University of Queensland
2021-2022
University of Auckland
1995-2017
Johns Hopkins University
1994-1995
Radboud University Nijmegen
1990-1994
University of Groningen
1988
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels theory. Apart from total energy, wide variety properties may be calculated using these electronic-structure models. Molecular gradients Hessians are available geometry optimizations, dynamics, vibrational studies, whereas magnetic resonance optical...
We describe an efficient implementation of the quadratic response function for a multiconfiguration self-consistent field reference wave function. The determines hyperpolarizability and its residues determine two-photon transition matrix elements between excited states. report sample calculations Ne H2.
Abstract The advent of Industry 4.0 has led to a rapid increase in cyber attacks on industrial systems and processes, particularly Industrial Control Systems (ICS). These are increasingly becoming prime targets for criminals nation-states looking extort large ransoms or cause disruptions due their ability devastating impact whenever they cease working malfunction. Although myriads attack detection have been proposed developed, these still face many challenges that typically not found...
Calculations of the dynamic dipole, quadrupole, and octopole polarizabilities Ne, Ar, Kr, Xe are carried out using both time-dependent coupled Hartree–Fock many-body perturbation theory methods. Dispersion coefficients calculated for interactions involving these species. The combined with previously published H, He, H2, N2, HF, CO to obtain dispersion one species or Xe. dipole–dipole agree quite well best available semiempirical estimates. isotropic higher multipole in reasonable agreement...
Correlation contributions to the multipole moments and frequency dependent polarizabilities of molecules are described within framework time-dependent coupled Hartree–Fock many-body perturbation theory. Computationally feasible expressions given for ‘‘true’’ correlation polarizabilities. The argon, ammonia water van der Waals induction dispersion coefficients H2O–H2O Ar–NH3 presented.
Static and frequency-dependent dipole polarizabilities α first hyperpolarizabilities β are calculated for H2O using self-consistent field (SCF) multiconfigurational self-consistent- (MCSCF) linear quadratic response theory. With an active orbital space where one correlating is included each occupied valence excellent agreement obtained with the experimental hyperpolarizability. Basis set dependency has been investigated a detailed vibrational analysis carried out.
Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr as a function bond length. These are combined with previously calculated dynamic for rare gas atoms obtain intramolecular length dependence anisotropic dispersion induction coefficients through R -8 AB-X (AB = HCl, X He, Ne, Ar, Kr, Xe) interactions.
We report frequency-dependent dipole and quadrupole polarizabilities of the oxygen molecule in its 3Σ−g ground state. These properties are obtained by means multiconfiguration self-consistent field method used for computation van der Waals coefficients (O2)2 O2–Rg dimers, where Rg is He, Ne, Ar, Kr. The required rare gases were computed earlier second-order many body perturbation theory.
Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These combined with previously calculated rare gas atoms obtain the intramolecular length dependence of anisotropic C6, C8, and C10 dispersion coefficients H2–X (X=He, Ne, Ar, Kr, Xe) interactions. The results generally good agreement previous semiempirical estimates where available.
In this paper we present a derivation of time-dependent coupled Hartree–Fock (TDCHF) theory for the case half-open shells. With method frequency-dependent polarizabilities are calculated hydrogen and nitrogen atom, as well diatomics CN, NH, OH+. van der Waals coefficients half-open-shell systems with H atom H2 molecule computed. Other dispersion dimers consisting these monomers available upon request.
We discuss the application of direct Monte Carlo method to theory cluster formation. Fractal relationships for kernels appearing in Smoluchowski equation are implemented this and scaling behavior is investigated using computer simulation. study effects disintegrations also investigate ‘‘magic’’ numbers
The decay mechanisms of the metastable 2,3 3Πg states Al2 are investigated. Both nonadiabatic radiationless to dissociative 1 state and radiative ground X 3Πu considered. 1,2,3 described using averaged multiconfiguration self consistent field/configuration interaction wave functions [ψam(r,Q)]. derivative couplings famn(Q)≡〈ψam(r, Q)‖(d/dQ)ψan(r,Q)〉r determined used construct a rigorous diabatic basis for this strongly interacting three problem. 2 somewhat surprisingly 3 rapidly...
The spin–forbidden radiative decay process CH(a 4Σ−)→CH(X 2Π) is studied using the full Breit–Pauli spin–orbit Hamiltonian and multireference configuration interaction wave functions comprised of 250 000–350 000 state functions. lifetime (a 4Σ−,v,N,Fi)→X 2Π transitions were determined in a Hund’s case (b) approximation. pure lifetimes are found to be quite long, on average being 12, 10, 8 s for v=0,1,2, respectively.