Home

Schelten Vernichten Permeabilität c lee phys rev b 1988 37 785 789 schnappen Versuch alias

Status and Challenges of Density Functional Theory: Trends in Chemistry
Status and Challenges of Density Functional Theory: Trends in Chemistry

Crystals | Free Full-Text | Comparative Study of the Compressibility of M3V2O8 (M = Cd, Zn, Mg, Ni) Orthovanadates
Crystals | Free Full-Text | Comparative Study of the Compressibility of M3V2O8 (M = Cd, Zn, Mg, Ni) Orthovanadates

PDF] Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. | Semantic Scholar
PDF] Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. | Semantic Scholar

Unconventional mechanism and selectivity of the Pd-catalyzed C–H bond lactonization in aromatic carboxylic acid | Nature Communications
Unconventional mechanism and selectivity of the Pd-catalyzed C–H bond lactonization in aromatic carboxylic acid | Nature Communications

Tunable Rh2(II,II) Light Absorbers as Excited-State Electron Donors and Acceptors Accessible with Red/Near-Infrared Irradiation | Journal of the American Chemical Society
Tunable Rh2(II,II) Light Absorbers as Excited-State Electron Donors and Acceptors Accessible with Red/Near-Infrared Irradiation | Journal of the American Chemical Society

Preparation and Characterization of a Formally NiIV–Oxo Complex with a Triplet Ground State and Application in Oxidation Reactions | Journal of the American Chemical Society
Preparation and Characterization of a Formally NiIV–Oxo Complex with a Triplet Ground State and Application in Oxidation Reactions | Journal of the American Chemical Society

Road-blocker HSP disease mutation disrupts pre-organization for ATP hydrolysis in kinesin through a second sphere control | PNAS
Road-blocker HSP disease mutation disrupts pre-organization for ATP hydrolysis in kinesin through a second sphere control | PNAS

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory | The Journal of Physical Chemistry A

Connector theory for reusing model results to determine materials properties | npj Computational Materials
Connector theory for reusing model results to determine materials properties | npj Computational Materials

Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives | Journal of Chemical Theory and Computation
Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives | Journal of Chemical Theory and Computation

IJMS | Free Full-Text | Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules
IJMS | Free Full-Text | Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules

Molecules | Free Full-Text | The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes
Molecules | Free Full-Text | The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

PDF] Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. | Semantic Scholar
PDF] Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. | Semantic Scholar

PDF) PREDICTION OF REACTIVITY PARAMETERS USING DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS FOR SULPHUR CONTAINING AMINO ACIDS
PDF) PREDICTION OF REACTIVITY PARAMETERS USING DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS FOR SULPHUR CONTAINING AMINO ACIDS

Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations | PLOS ONE
Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations | PLOS ONE

Computation | Free Full-Text | Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory
Computation | Free Full-Text | Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

IJMS | Free Full-Text | Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations
IJMS | Free Full-Text | Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations

Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel | The Journal of Physical Chemistry C
Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel | The Journal of Physical Chemistry C

Molecules | Free Full-Text | Chirality and Relativistic Effects in Os3(CO)12
Molecules | Free Full-Text | Chirality and Relativistic Effects in Os3(CO)12

From Mononuclear Compounds to [2 × 2] Metallogrids: Ferromagnetically Coupled Systems Built by Nickel(II) and 3,6-Bis(2′-pyridyl)pyridazine (dppn) | Crystal Growth & Design
From Mononuclear Compounds to [2 × 2] Metallogrids: Ferromagnetically Coupled Systems Built by Nickel(II) and 3,6-Bis(2′-pyridyl)pyridazine (dppn) | Crystal Growth & Design

Precise electrical gating of the single-molecule Mizoroki-Heck reaction | Nature Communications
Precise electrical gating of the single-molecule Mizoroki-Heck reaction | Nature Communications

Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules - Frontiers
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules - Frontiers

Physchem | Free Full-Text | Theoretical Study on the Thermal Degradation Process of Nylon 6 and Polyhydroxybutyrate
Physchem | Free Full-Text | Theoretical Study on the Thermal Degradation Process of Nylon 6 and Polyhydroxybutyrate

Structure-property relationships of photofunctional diiridium(II) complexes with tetracationic charge and an unsupported Ir–Ir bond | Communications Chemistry
Structure-property relationships of photofunctional diiridium(II) complexes with tetracationic charge and an unsupported Ir–Ir bond | Communications Chemistry

Phys. Rev. B 37, 785 (1988) - Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Phys. Rev. B 37, 785 (1988) - Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

On the nature of decoherence in quantum circuits: Revealing the structural motif of the surface radicals in α-Al2O3 | Science Advances
On the nature of decoherence in quantum circuits: Revealing the structural motif of the surface radicals in α-Al2O3 | Science Advances

Pharmaceuticals | Free Full-Text | A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides
Pharmaceuticals | Free Full-Text | A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides