Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature