about
How cations change peptide structure.Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length.First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.Reproducibility in density functional theory calculations of solids.Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites.Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.The Elephant in the Room of Density Functional Theory Calculations.Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber.Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags.First-Principles Molecular Structure Search with a Genetic Algorithm.Native like helices in a specially designed β peptide in the gas phase.Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer.Low-molecular-weight carbon nitrides for solar hydrogen evolution.Efficient Implicit Solvation Method for Full Potential DFT.Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields.Evolutionary approach for determining first-principles hamiltonians.Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001).Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.Thermodynamic equilibrium conditions of graphene films on SiC.Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.Thermodynamically accessible titanium clusters TiN, N = 2-32.ELSI: A unified software interface for Kohn–Sham electronic structure solversStructural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxyIsomerism and Structural Fluxionality in the Au26 and Au26– NanoclustersCandidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournoniteThe surface oxide: A LEED, DFT and STM studyThermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4I2–II–IV–VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film PhotovoltaicsUrea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect EngineeringBaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film PhotovoltaicsAccurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theoryAll-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitalsHybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis frameworkLength dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproachWhy graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the(3×3)−3C−SiC(1¯1¯1¯)reconstruction
P50
Q30352083-AD5D6E61-3C50-4C73-83BC-21950E3D45ECQ30429178-DFA9F3A5-3DD4-466C-892D-F21FE1255CFFQ31046295-969BFA6C-D77B-4D01-86A7-955D87B19EE2Q35160873-E162317B-F693-43DC-A208-0A52319F4BA6Q35969982-54520992-F1F3-437F-AEF3-D46129EBB583Q37085482-F9BF0920-2CF0-4530-B8A3-3D067B895B3CQ37390662-342FC69C-7D08-46D0-8547-9105FFCB5673Q38693690-5738FCB1-1E66-49CC-9471-9A07E4FA4BB5Q38829149-145FC191-32DE-4F35-826F-79F8C4535216Q39857912-A9E0F0DF-692B-4D89-96C4-268DFA5F8969Q40411093-6825307C-E4FB-4E2A-9C93-FDAEF2CB5537Q41543951-093A8A9F-1753-48E4-9C28-248C0EE60895Q44354931-25A1DCCE-8BF1-434F-BE98-3C56DD144160Q45748141-0C589911-2707-43AD-A5E6-5029BA52CD6FQ46794870-92122F55-0F05-4FB0-AE57-6FC7675FD3D3Q47270051-23B1942E-6252-4161-BA11-520468FAE27EQ48306517-ACB8EF36-B6C6-48F7-976A-E2FEFBF170D0Q50972133-E5BFC430-921A-4F72-BF2C-BC6F6ABA8EACQ51006449-F008F9A5-3BF3-41A2-B3EB-CE3D6EB23388Q51131485-E053316D-B1BC-4EBE-9EC0-2ADF61B64F60Q51303855-E8E2A3F5-857C-4B50-B9DB-1026EAD9126CQ52882705-AA7BCF0F-3F0A-4226-86F9-A02866BA3F06Q52886017-B197F54D-DE93-4A9D-B8B2-3D5D356F5EBEQ52896533-5D5A80DE-1664-48E8-BA54-688F503F599AQ53059788-78336ABD-7819-4280-92FB-79609A9BAE27Q53683942-7F13FD45-E1C6-4E5E-9D09-F9E38BF013FBQ57494981-EAED655B-38CE-4DD8-8BAD-9F3B80A54B0AQ58485486-2FA9713F-F8B7-431D-ADB7-7A9D6A9C7EA1Q59137595-22925C7B-994B-479B-BF3B-B56F75FFDDA4Q59463132-425BC87D-BF3F-45B7-AAB8-99E28B0CC707Q60661233-41075D6D-A268-4ADF-B585-7D261B8788F5Q61313409-50B797E5-3DAF-4DA5-BE47-5ACBC34D474FQ61313909-5D8FED68-131C-488F-9B52-A69ECB9E833FQ61313910-55C2CBAC-DF5B-49F6-BE7A-B9C99703924DQ61313911-7E9A4D97-2113-4B87-87BA-DECC881E0628Q61313912-E3128D15-2916-4797-A34E-14E8804E0B27Q61313913-0B6B8F0F-7446-4C98-A1AB-B250E5D75BFBQ61313914-E07D3F15-E9D3-438D-B126-AADFD04671FCQ61313915-2EE968AB-AE38-40DA-AE8B-B9E6BB996372Q61313916-B47E4242-28C1-4811-8973-AD868FF706A9
P50
description
onderzoeker
@nl
researcher, ORCID id # 0000-0001-8660-7230
@en
name
Volker Blum
@ast
Volker Blum
@en
Volker Blum
@es
Volker Blum
@nl
type
label
Volker Blum
@ast
Volker Blum
@en
Volker Blum
@es
Volker Blum
@nl
prefLabel
Volker Blum
@ast
Volker Blum
@en
Volker Blum
@es
Volker Blum
@nl
P106
P108
P1153
7005637316
P21
P2456
P31
P496
0000-0001-8660-7230