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A flexible implementation of frozen-density embedding for use in multilevel simulations.NMR solvent shifts of acetonitrile from frozen density embedding calculations.PyADF--a scripting framework for multiscale quantum chemistry.Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory.A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure.Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy.Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes.Selective catalytic reduction of NO over Fe-ZSM-5: mechanistic insights by operando HERFD-XANES and valence-to-core X-ray emission spectroscopy.Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations.Calculated Raman optical activity signatures of tryptophan side chains.Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory.Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.No need for external orthogonality in subsystem density-functional theory.Excitation energies from frozen-density embedding with accurate embedding potentials.Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides.Localizing normal modes in large molecules.Calculation of nuclear magnetic resonance shieldings using frozen-density embedding.Simulation of FRET dyes allows quantitative comparison against experimental data.Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.Methanol-induced change of the mechanism of the temperature- and pressure-induced collapse ofN-Substituted acrylamide copolymersSpin in density-functional theoryAnalysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of PolypeptidesCan DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl ComplexesIdentifying Protein β-Turns with Vibrational Raman Optical ActivityResponse to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bondsAnalysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized ModesAnalysis of electron density distributions from subsystem density functional theory applied to coordination bondsModeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densitiesSubsystem density-functional theoryComparison of frozen-density embedding and discrete reaction field solvent models for molecular propertiesAn Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculationsThe weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theoryA subsystem density-functional theory approach for the quantum chemical treatment of proteinsNuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaIExact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit
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description
hulumtues
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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Christoph R. Jacob
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P1006
P214
P1006
P1053
B-6689-2008
P106
P1153
8878431200
P21
P213
0000 0003 9310 0838
P214
P31
P3829
P496
0000-0002-6227-8476
P734
P735
P7859
viaf-287320202