852 results on '"Kronik, Leeor"'
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102. Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units
103. Real‐Space Crystal Structure Analysis by Low‐Dose Focal‐Series TEM Imaging of Organic Materials with Near‐Atomic Resolution
104. Optimally tuned starting point for single-shotGWcalculations of solids
105. Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals
106. Polymorphism, Structure, and Nucleation of Cholesterol·H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective
107. Single Excitation Energies Obtained from the Ensemble “HOMO–LUMO Gap”: Exact Results and Approximations
108. Adiabatic Connection for Range‐Separated Hybrid Functionals
109. Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides
110. Theory of Chirality Induced Spin Selectivity: Progress and Challenges
111. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
112. Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide
113. Are Defects in Lead-Halide Perovskites Healed, Tolerated, or Both?
114. Electronic and optical excitations from screened range-separated hybrid density functional theory
115. Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective
116. Double excitations in molecules from ensemble density functionals: Theory and approximations
117. Electronic Properties of Organic-Based Interfaces
118. Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects
119. Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking
120. Space-Filling Curves for Real-Space Electronic Structure Calculations
121. Progress in Boron Subnaphthalocyanines (BsubNcs) –Targeting Bay Position Halogenation and Avoiding It and Its Electrochemical Impact
122. Electronic Structure, Bonding, and Stability of Boron Subphthalocyanine Halides and Pseudohalides
123. Generalized Heisenberg-Type Magnetic Phenomena in Coordination Polymers with Nickel–Lanthanide Dinuclear Units
124. Mechanism and Timescales of Reversible p‐Doping of Methylammonium Lead Triiodide by Oxygen
125. Double Excitations from Ensemble Density Functionals: Theory and Approximations
126. Electrostatic properties of adsorbed polar molecules: Opposite behavior of a single molecule and a molecular monolayer
127. Long-Range Spin-Selective Transport in Chiral Metal-Organic Crystals with Temperature-Activated Magnetization
128. Fe-porphyrin on Co(001) and Cu(001) : A Comparative Dispersion-augmented Density Functional Theory Study
129. Understanding the Metal-Molecule Interface from First Principles
130. Radiation damage to alkyl chain monolayers on semiconductor substrates investigated by electron spectroscopy
131. Fermi level pinning for zinc-blende semiconductors explained with interface bonds
132. Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly
133. Quantitative explanation of the Schottky barrier height
134. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.
135. Molecular Conduction Junctions: Intermolecular Effects
136. Hyperpolarizabilities of molecular chains: A real-space approach
137. Computing surface dipoles and potentials of self-assembled monolayers from first principles
138. Ensemble Generalized Kohn-Sham Theory: The Good, the Bad, and the Ugly
139. Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional
140. Long-Range Spin-Selective Transport in Chiral Metal–Organic Crystals with Temperature-Activated Magnetization
141. Role of long-range exact exchange in polaron charge transition levels: The case of MgO
142. Special Issue: Computational Materials Science in Israel
143. Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations
144. General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations
145. Exact Generalized Kohn-Sham Theory for Hybrid Functionals
146. Fe‐porphyrin on Co(001) and Cu(001): A Comparative Dispersion‐augmented Density Functional Theory Study
147. Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
148. Polymorphism, Structure, and Nucleation of Cholesterol·H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective.
149. Using real space pseudopotentials for the electronic structure problem
150. Real-space pseudopotential method for computing the vibrational Stark effect.
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