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Inhomogeneous Electron Gas
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1016/0022-3697(60)90037-8openalex-snapshot
The shielding of a fixed charge in a high-density electron gas
inferredcites →https://doi.org/10.1080/00018735700101156openalex-snapshot
The Thomas-Fermi approximation in quantum mechanics
inferredcites →https://doi.org/10.1080/14786440208561086openalex-snapshot
XIV. The distribution of electrons round impurities in monovalent metals
inferredcites →https://doi.org/10.1088/0370-1328/77/6/312openalex-snapshot
The Collective Treatment of a Fermi Gas: II
inferredcites →https://doi.org/10.1088/0370-1328/80/5/307openalex-snapshot
The Collective Treatment of Many-body Systems: III
inferredcites →https://doi.org/10.1103/physrev.106.364openalex-snapshot
Correlation Energy of an Electron Gas at High Density
inferredcites →https://doi.org/10.1103/physrev.111.1554openalex-snapshot
Fermi-Thomas Model with Correlations
inferredcites →https://doi.org/10.1103/physrev.111.442openalex-snapshot
Correlation Energy of a Free Electron Gas
inferredcites →https://doi.org/10.1103/physrev.121.1704openalex-snapshot
Green's Function Method for Quantum Corrections to the Thomas-Fermi Model of the Atom
inferredcites →https://doi.org/10.1103/physrev.123.2087openalex-snapshot
Correlation and Quantum Corrections in the Thomas-Fermi Model of the Atom
inferredcites →https://doi.org/10.1103/physrev.127.1182openalex-snapshot
Quasi-Classical Theory of Electron Correlations in Atoms
inferredcites →https://doi.org/10.1103/physrev.46.1002openalex-snapshot
On the Interaction of Electrons in Metals
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Single-Walled Znse Nanotubes for High-Performance Photodetectors
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Extension of the Hohenberg and Kohn Theorems of Density Functional Theory to Arbitrary Static Scalar and Vector Potentials (Current Density Functional Theory Without the Current)
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Theoretical Exploration on Photocatalysis and Photoemission Performance of Bn-Cs3sb Heterojunctions with Lower Excitation Energy
inferred← citeshttps://doi.org/10.2139/ssrn.4837898openalex-extracted
Theoretical Study on Phosphorescence Properties of Pt(Ii) Complex Dimers with S^S Type Ligands
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Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970130)18:2<260::aid-jcc10>3.0.co;2-mopenalex-snapshot
Limitations of density functional theory in application to degenerate states
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199709)18:12<1431::aid-jcc1>3.0.co;2-kopenalex-snapshot
Influence of core-valence separation of electron localization function
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980130)19:2<154::aid-jcc8>3.0.co;2-topenalex-snapshot
Evaluation of density functional theory in the bond rupture of octane
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<114::aid-jcc12>3.0.co;2-lopenalex-snapshot
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<129::aid-jcc13>3.0.co;2-aopenalex-snapshot
Chemical reactivity indexes in density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<12::aid-jcc4>3.0.co;2-uopenalex-snapshot
Toward the description of van der Waals interactions within density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<23::aid-jcc5>3.0.co;2-nopenalex-snapshot
Relativistic density functional approach to open shells
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<31::aid-jcc6>3.0.co;2-popenalex-snapshot
From explicit to implicit density functionals
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<70::aid-jcc9>3.0.co;2-fopenalex-snapshot
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990415)20:5<511::aid-jcc4>3.0.co;2-8openalex-snapshot
Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199910)20:13<1343::aid-jcc2>3.0.co;2-uopenalex-snapshot
A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(?6-benzene)ruthenium(II)p-toluenesulfonate using the density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19991115)20:14<1468::aid-jcc2>3.0.co;2-0openalex-snapshot
Mixedab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1618::aid-jcc3>3.0.co;2-vopenalex-snapshot
Integrating quantum and molecular mechanics
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(20000430)21:6<483::aid-jcc7>3.0.co;2-oopenalex-snapshot
Hartree-Fock instabilities and electronic properties
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(19991201)37:4<611::aid-prot11>3.0.co;2-7openalex-snapshot
Serine proteases: An ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(19991201)37:4<611::aid-prot11>3.3.co;2-zopenalex-snapshot
Serine proteases: An ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1002/(sici)1097-458x(200003)38:3<149::aid-mrc609>3.0.co;2-uopenalex-snapshot
GIAO NMR calculations for carbazole and its N‐methyl and N‐ethyl derivatives. Comparison of theoretical and experimental 13C chemical shifts
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:1<17::aid-qua3>3.0.co;2-1openalex-snapshot
Structure of the optimized effective Kohn?Sham exchange potential and its gradient approximations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:2<183::aid-qua4>3.0.co;2-uopenalex-snapshot
Structural homeomorphism between the electron density and the virial field
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:6<1097::aid-qua7>3.0.co;2-oopenalex-snapshot
Model potentials in studies of atomic electron density distribution
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:1<109::aid-qua10>3.0.co;2-2openalex-snapshot
An ab initio study of the dioxygen binding site of hemocyanin: A comparison between CASSCF, CASPT2, and DFT approaches
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:1<11::aid-qua2>3.0.co;2-0openalex-snapshot
Monotonicity properties of the atomic charge density function
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:1<41::aid-qua5>3.0.co;2-yopenalex-snapshot
A study of nitrogen oxides by using density functional theory and their comparison with ab initio and experimental data
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:2<123::aid-qua1>3.0.co;2-#openalex-snapshot
Accurate density functional calculations on large systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:4<323::aid-qua1>3.0.co;2-#openalex-snapshot
Information entropy as a measure of the quality of an approximate electronic wave function
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:4<361::aid-qua5>3.0.co;2-wopenalex-snapshot
The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)58:6<717::aid-qua14>3.0.co;2-uopenalex-snapshot
Transfer matrices, band structures, and localized orbitals in quasi-one-dimensional systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)59:5<379::aid-qua2>3.0.co;2-vopenalex-snapshot
A topological analysis of molecular shape and structure
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)59:6<427::aid-qua1>3.0.co;2-#openalex-snapshot
Comparative study of DFT methods applied to small titanium/oxygen compounds
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:1<307::aid-qua31>3.0.co;2-8openalex-snapshot
Momentum and position space densities in many-electron systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:1<535::aid-qua52>3.0.co;2-6openalex-snapshot
Exchange?correlation potential and excited-state density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:1<593::aid-qua57>3.0.co;2-8openalex-snapshot
Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:3<753::aid-qua4>3.0.co;2-wopenalex-snapshot
The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1393::aid-qua21>3.0.co;2-4openalex-snapshot
Spin-multiplet energies from time-dependent density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1403::aid-qua22>3.0.co;2-3openalex-snapshot
Simple modification of the Lee?Yang?Parr correlation functional to satisfy exact nonuniform scaling requirements
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1457::aid-qua27>3.0.co;2-#openalex-snapshot
Linear response and quasiparticle calculations as probes of the Kohn‐Sham eigenvalues in metals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1559::aid-qua37>3.0.co;2-wopenalex-snapshot
Behavior of carriers in ?-doped quantum wells under in-plane magnetic fields
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:1<55::aid-qua6>3.0.co;2-3openalex-snapshot
Traces of spin-adapted reduced density matrices
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:1<93::aid-qua11>3.0.co;2-7openalex-snapshot
Electron affinities of metals computed by density functional theory and ab initio methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<219::aid-qua4>3.0.co;2-zopenalex-snapshot
Symmetrical ?nonproduct? quadrature rules for afast calculation of multicenter integrals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<231::aid-qua5>3.0.co;2-xopenalex-snapshot
Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<253::aid-qua7>3.0.co;2-vopenalex-snapshot
Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<295::aid-qua12>3.0.co;2-bopenalex-snapshot
DFT-LDA pseudopotentials in quantum Monte Carlo
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<313::aid-qua14>3.0.co;2-copenalex-snapshot
New functionals for correlation energy deduced in the framework of the correlation factor approach
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<325::aid-qua15>3.0.co;2-aopenalex-snapshot
Density functional theory for triplet superconductors
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<333::aid-qua16>3.0.co;2-copenalex-snapshot
Density functional theory for excited states and special symmetries
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<349::aid-qua18>3.0.co;2-6openalex-snapshot
Diagonalization free implementation of Kohn-Sham equations with localized basis sets
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:2<355::aid-qua19>3.0.co;2-aopenalex-snapshot
Translational and rotational invariance requisites for density functional derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<369::aid-qua2>3.0.co;2-uopenalex-snapshot
Ab initio molecular dynamics calculations to study catalysis
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<453::aid-qua12>3.0.co;2-aopenalex-snapshot
Density functional theory study on molecular structure and vibrational IR spectra of isocytosine
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<589::aid-qua28>3.0.co;2-2openalex-snapshot
Two-electron valence indices from the Kohn-Sham orbitals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:4<603::aid-qua1>3.0.co;2-#openalex-snapshot
Density functional theory and pseudopotentials: A panacea for calculating properties of materials
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:4<647::aid-qua6>3.0.co;2-wopenalex-snapshot
All-electron calculations with plane waves in solid lithium hydride
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:4<725::aid-qua16>3.0.co;2-4openalex-snapshot
Density-functional methods for the study of the ground-state vibrations of the guanidinium ion
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-ropenalex-snapshot
Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)62:5<461::aid-qua2>3.0.co;2-uopenalex-snapshot
Universal density functional approach to the calculation of correlation energies of atoms
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)62:5<515::aid-qua8>3.0.co;2-zopenalex-snapshot
Density functional theory study of difluorovinylidene isomerization to difluoroacetylene
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)63:5<917::aid-qua2>3.0.co;2-zopenalex-snapshot
Density functional study of the relationship between energy, hardness, and polarizability of molecules in nonequilibrium situations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:1<21::aid-qua2>3.0.co;2-3openalex-snapshot
Force balance equations in inhomogeneous classical and quantal liquids
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:1<95::aid-qua10>3.0.co;2-5openalex-snapshot
The optimized effective potential method of density functional theory: Applications to atomic and molecular systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:2<193::aid-qua6>3.0.co;2-ropenalex-snapshot
Accurate density-functional calculations on large systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:2<255::aid-qua14>3.0.co;2-8openalex-snapshot
Computation of some ionization potentials for second-row elements by ab initio and density functional theory methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:2<263::aid-qua15>3.0.co;2-aopenalex-snapshot
Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:2<127::aid-qua4>3.0.co;2-yopenalex-snapshot
N-representability of diagonal elements of second-order reduced density matrices
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:2<195::aid-qua10>3.0.co;2-8openalex-snapshot
Erratum: Simple modification of the Lee-Yang-Parr correlation functional to satisfy exact nonuniform scaling requirements
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:3<213::aid-qua3>3.0.co;2-zopenalex-snapshot
Methods for the calculation of spherically averaged Compton profiles with GTOs
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:3<241::aid-qua5>3.0.co;2-wopenalex-snapshot
Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:5<499::aid-qua14>3.0.co;2-zopenalex-snapshot
Maximum principles in DFT from reciprocal variational problem
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:5<857::aid-qua49>3.0.co;2-uopenalex-snapshot
Simulations of laser-assisted field emission within the local density approximation of Kohn-Sham density-functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:5<893::aid-qua53>3.0.co;2-xopenalex-snapshot
Structure of the correlation-kinetic component of the Kohn-Sham exchange potential in atoms and at metal surfaces
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<247::aid-qua4>3.0.co;2-vopenalex-snapshot
Optimized potential method for ensembles of excited states
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<279::aid-qua7>3.0.co;2-sopenalex-snapshot
Quantum fluid density functional theory of time-dependent processes
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<305::aid-qua9>3.0.co;2-zopenalex-snapshot
Generalized Floquet theoretical formulation of time-dependent density functional theory for many-electron systems in multicolor laser fields
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<349::aid-qua13>3.0.co;2-yopenalex-snapshot
Full-potential optical calculations of lead chalcogenides
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<451::aid-qua2>3.0.co;2-uopenalex-snapshot
Fukutome symmetry classification of the Kohn-Sham auxiliary one-matrix and its associated state or ensemble
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<461::aid-qua3>3.0.co;2-topenalex-snapshot
Rigorous formulation of a Kohn and Sham theory for states with special symmetries
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<485::aid-qua5>3.0.co;2-ropenalex-snapshot
Hartree-Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<497::aid-qua6>3.0.co;2-qopenalex-snapshot
General hybrid density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<503::aid-qua7>3.0.co;2-zopenalex-snapshot
Atomic kinetic- and exchange-energy functionals by means of local-scaling transformations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<523::aid-qua9>3.0.co;2-xopenalex-snapshot
A new Wigner-like correlation-energy functional from coordinate scaling requirements
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<541::aid-qua11>3.0.co;2-2openalex-snapshot
Analysis of density functionals and their density tails in H2
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<567::aid-qua14>3.0.co;2-xopenalex-snapshot
Microscopic functional theory of dielectrics
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<591::aid-qua17>3.0.co;2-2openalex-snapshot
Kohn-Sham description of equilibria and charge transfer in reactive systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:4<619::aid-qua20>3.0.co;2-topenalex-snapshot
A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:5<659::aid-qua4>3.0.co;2-uopenalex-snapshot
Ab initio study on the internal rotation of five ?-conjugated hydrocarbons at MP2 level
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:2<253::aid-qua2>3.0.co;2-topenalex-snapshot
Density functional investigations of carboxyl free radicals: Formyloxyl, acetyloxyl, and benzoyloxyl radicals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<659::aid-qua12>3.0.co;2-yopenalex-snapshot
Density functional theory without the Born-Oppenheimer approximation and its application
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<671::aid-qua13>3.0.co;2-5openalex-snapshot
Analytical asymptotic structure of the Pauli, Coulomb, and correlation-kinetic components of the Kohn-Sham theory exchange-correlation potential in atoms
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<681::aid-qua14>3.0.co;2-5openalex-snapshot
Excited states in density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<693::aid-qua15>3.0.co;2-3openalex-snapshot
A density functional study of small nickel clusters
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<711::aid-qua17>3.0.co;2-4openalex-snapshot
Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<779::aid-qua24>3.0.co;2-wopenalex-snapshot
Differential equations for ground-state electron density and Slater sum in atoms and molecules with and without external fields
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<933::aid-qua39>3.0.co;2-zopenalex-snapshot
Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<973::aid-qua43>3.0.co;2-yopenalex-snapshot
Structural and electronic properties of silicon nitride materials
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)71:3<227::aid-qua2>3.0.co;2-8openalex-snapshot
Computing a molecule in its environment: A mathematical viewpoint
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)71:4<313::aid-qua3>3.0.co;2-copenalex-snapshot
DFT studies on TinC2n (n=1-6) clusters
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)71:6<473::aid-qua4>3.0.co;2-vopenalex-snapshot
Electron correlations in Kohn-Sham exchange-only theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)72:1<39::aid-qua4>3.0.co;2-jopenalex-snapshot
Local density functional theory applied to spin coupling in Fe6S65+ supercluster
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:2<209::aid-qua14>3.0.co;2-bopenalex-snapshot
Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:3<299::aid-qua4>3.0.co;2-kopenalex-snapshot
High level of ab initio and density functional theory evaluation of the C?O bond dissociation energies in the dimethyl ether anion
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:1<1::aid-qua1>3.0.co;2-yopenalex-snapshot
The antiparallel electron correlation coefficient and Coulomb hole structure
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:1<49::aid-qua5>3.0.co;2-dopenalex-snapshot
Numerical integration of the Kohn-Sham equations: Integral method for bound states
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:1<55::aid-qua6>3.0.co;2-lopenalex-snapshot
Relations between DFT and CI approximation
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:2<163::aid-qua13>3.0.co;2-2openalex-snapshot
Many-electron theory: Density functional approach generalized to treat spin eigenfunctions and relation to spinless low-order density matrices
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:6<669::aid-qua8>3.0.co;2-oopenalex-snapshot
Application of the regional density functional theory: The chemical potential inequality in the HeH+ System
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<741::aid-qua40>3.0.co;2-5openalex-snapshot
Quantum chemical study of ground-state merocyanine 540 model compounds
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<889::aid-qua54>3.0.co;2-8openalex-snapshot
Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)76:1<105::aid-qua10>3.0.co;2-eopenalex-snapshot
Density functional study of small molybdenum clusters
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)76:2<252::aid-qua14>3.0.co;2-popenalex-snapshot
Integral constraint on the density functional for nonadditive kinetic energy in Kohn-Sham theory for subsystems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)76:3<385::aid-qua7>3.0.co;2-hopenalex-snapshot
Ground-state wave functions and energies of solids
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)76:6<677::aid-qua1>3.0.co;2-copenalex-snapshot
Density functional study for stacking energy of cytosine dimer: Ab initio MO calculations based on Slater-type basis set
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:1<376::aid-qua37>3.0.co;2-3openalex-snapshot
Shannon entropy of chemical changes:SN2 displacement reactions
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:2<521::aid-qua3>3.0.co;2-4openalex-snapshot
Exchange and correlation energy in density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:5<799::aid-qua2>3.0.co;2-zopenalex-snapshot
Self-interaction-corrected local-spin-density calculations for rare earth materials
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:5<843::aid-qua6>3.0.co;2-6openalex-snapshot
Electronic and structural properties of extended-chain compounds and polymers
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:5<871::aid-qua8>3.0.co;2-3openalex-snapshot
Recent developments in ab initio thermodynamics
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-copenalex-snapshot
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:6<1007::aid-qua8>3.0.co;2-uopenalex-snapshot
Basic notions and applications of the augmented spherical wave method
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:6<951::aid-qua3>3.0.co;2-eopenalex-snapshot
First-principles calculations of electronic excitations in clusters
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)78:2<131::aid-qua6>3.0.co;2-3openalex-snapshot
DFT calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters Bn (n=3-8,10)
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)78:3<168::aid-qua4>3.0.co;2-jopenalex-snapshot
Charge sensitivities of the externally interacting open reactants
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)78:4<212::aid-qua3>3.0.co;2-2openalex-snapshot
Method for performing LCAO band structure calculations in crystalline solids: Application to rubidium
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)78:5<341::aid-qua5>3.0.co;2-ropenalex-snapshot
Time-dependent differential virial theorems
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199803)1998:3<305::aid-ejic305>3.0.co;2-0openalex-snapshot
Isoelectronic Arduengo-Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(200005)2000:5<789::aid-ejic789>3.0.co;2-sopenalex-snapshot
Chiral Dilithiomethane Derivatives: Structure Determination and Application in Stereoselective Reactions
inferred← citeshttps://doi.org/10.1002/(sici)1099-0739(199806)12:6<419::aid-aoc721>3.0.co;2-uopenalex-snapshot
Optimized structures of Cr2(CO)6+ with three different symmetries by density functional calculation
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(19990517)111:10<1497::aid-ange1497>3.0.co;2-2openalex-snapshot
Zinksilicate: hochwirksame heterogene Katalysatoren für die Addition primärer Alkohole an Alkine und Allene
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(20000502)112:9<1598::aid-ange1598>3.0.co;2-yopenalex-snapshot
Orbitale als Ausgangspunkt des Magnetismus: von Atomen über Moleküle zu ferromagnetischen Legierungen
inferred← citeshttps://doi.org/10.1002/(sici)1521-3951(200104)224:3<675::aid-pssb675>3.0.co;2-1openalex-snapshot
Circular Parabolic Quantum Dots with Repulsive Off-Center Impurities: An SDFT Study
inferred← citeshttps://doi.org/10.1002/(sici)1521-3951(200105)225:1<15::aid-pssb15>3.0.co;2-7openalex-snapshot
High-Pressure Structural Phase Transition of BSb
inferred← citeshttps://doi.org/10.1002/(sici)1521-396x(199803)166:1<417::aid-pssa417>3.0.co;2-ropenalex-snapshot
A Density Functional Study of Interactions at the Metal–Ceramic Interfaces Al/MgAl2O4 and Ag/MgAl2O4
inferred← citeshttps://doi.org/10.1002/(sici)1521-396x(199812)170:2<183::aid-pssa183>3.0.co;2-ropenalex-snapshot
Present Status of the Theory of Surface Optical Properties
inferred← citeshttps://doi.org/10.1002/(sici)1521-396x(199812)170:2<189::aid-pssa189>3.0.co;2-3openalex-snapshot
Excitonic Effects in the Optical Properties
inferred← citeshttps://doi.org/10.1002/(sici)1521-396x(199812)170:2<365::aid-pssa365>3.0.co;2-jopenalex-snapshot
Ab-Initio Calculation of the Optical Properties of Surfaces
inferred← citeshttps://doi.org/10.1002/(sici)1521-396x(199909)175:1<71::aid-pssa71>3.0.co;2-eopenalex-snapshot
Theoretical Study of the Surface Optical Properties of Clean and Hydrogenated GaAs(110)
inferred← citeshttps://doi.org/10.1002/0470845015.cca014openalex-snapshot
Electrostatic Potentials: Chemical Applications
inferred← citeshttps://doi.org/10.1002/0470845015.cda011openalex-snapshot
Density Functional Theory (DFT), Hartree–Fock (HF), and the Self‐consistent Field
inferred← citeshttps://doi.org/10.1002/0470845015.cda014openalex-snapshot
Density Functional Theory Applications to Transition Metal Problems
inferred← citeshttps://doi.org/10.1002/0470845015.cda022openalex-snapshot
DNA Bases and Base Pairs:Ab InitioCalculations
inferred← citeshttps://doi.org/10.1002/0470845015.cla005mopenalex-snapshot
Linear Scaling Methods for Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1002/0470845015.cn0069openalex-snapshot
Generalized Gradient Approximation Functionals
inferred← citeshttps://doi.org/10.1002/0470845015.cn0093openalex-snapshot
Four‐Component Relativistic Electronic Structure Theory
inferred← citeshttps://doi.org/10.1002/0470845015.cpa036openalex-snapshot
Pseudospectral Methods inAb InitioQuantum Chemistry
inferred← citeshttps://doi.org/10.1002/0470845015.cra006mopenalex-snapshot
Relativistic Effective Core Potential Techniques for Molecules Containing Very Heavy Atoms
inferred← citeshttps://doi.org/10.1002/0470845015.cu0014openalex-snapshot
Recent Advances in Relativistic Density Functional Methods
inferred← citeshttps://doi.org/10.1002/0470845015.cu0043openalex-snapshot
Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics
inferred← citeshttps://doi.org/10.1002/0470862106.ia071openalex-snapshot
Electronic Structure of Clusters
inferred← citeshttps://doi.org/10.1002/0470862106.ia074openalex-snapshot
Electronic Structure of Solids
inferred← citeshttps://doi.org/10.1002/0470862106.ia615openalex-snapshot
Approximate Density Functionals: Which Should I Choose?
inferred← citeshttps://doi.org/10.1002/0470862106.ia626openalex-snapshot
Computational Studies: B 12Cofactors and their Interaction with Enzyme Active Sites
inferred← citeshttps://doi.org/10.1002/0470862106.ia629openalex-snapshot
Combined Density Functional Theory ( DFT ) and Electrostatics Study of the Proton Pumping Mechanism in Cytochrome C Oxidase
inferred← citeshttps://doi.org/10.1002/0470862106.ia655openalex-snapshot
Spin‐Orbit Coupling: Effects in Heavy Element Chemistry
inferred← citeshttps://doi.org/10.1002/0471227617.eoc048openalex-snapshot
Catalyst Modeling – Biological
inferred← citeshttps://doi.org/10.1002/0471266965.com010openalex-snapshot
Summary of Electronic Structure Methods
inferred← citeshttps://doi.org/10.1002/0471266965.com010.pub2openalex-snapshot
Summary of Electronic Structure Methods
inferred← citeshttps://doi.org/10.1002/0471266965.com116openalex-snapshot
Handling Time and Temperature in Materials Simulations
inferred← citeshttps://doi.org/10.1002/0471440264.pst516openalex-snapshot
Computational Quantum Chemistry for Free‐Radical Polymerization
inferred← citeshttps://doi.org/10.1002/0471440264.pst516.pub2openalex-snapshot
Computational Quantum Chemistry for Free‐Radical Polymerization
inferred← citeshttps://doi.org/10.1002/0471720895.ch1openalex-snapshot
Ab Initio Quantum Simulation in Solid State Chemistry
inferred← citeshttps://doi.org/10.1002/1096-987x(200102)22:3<327::aid-jcc1005>3.0.co;2-zopenalex-snapshot
Charge redistribution effect on the properties of charge transfer complexes HnR?XY and HnR?X2 (X, Y = F, Cl, Br, I; R = O, S, N, P)
inferred← citeshttps://doi.org/10.1002/1097-458x(200102)39:2<89::aid-mrc803>3.0.co;2-4openalex-snapshot
Theoretical studies of the equilibria between two enolic forms of asymmetric ?-diketones
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)79:1<34::aid-qua5>3.0.co;2-copenalex-snapshot
Density functional embedding approach to the Mn impurities in NaBr crystals
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)79:1<47::aid-qua6>3.0.co;2-#openalex-snapshot
Effect of spin polarization for hydrogen adsorbed on Si(111)(1×1) surface: First‐principles calculations
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)79:4<205::aid-qua1>3.0.co;2-yopenalex-snapshot
Proof of finiteness of Kohn-Sham theory electron interaction potential at the nucleus of atoms
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:4/5<534::aid-qua3>3.0.co;2-vopenalex-snapshot
Excitation energies from time-dependent density functional theory using exact and approximate potentials
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:4/5<555::aid-qua4>3.0.co;2-nopenalex-snapshot
Analytical properties of the Kohn-Sham theory exchange and correlation energy and potential via quantal density functional theory
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:4/5<598::aid-qua9>3.0.co;2-wopenalex-snapshot
Density functional theory approach to thiols and disulfides on gold: Au(111) surface and clusters
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