Orbital-free density functional theory for materials research von Witt, William C., del Rio, Beatriz G., Dieterich, Johannes M., Carter, Emily A.

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A size resolved investigation of large water clusters von Buck, Udo, Pradzynski, Christoph C, Zeuch, Thomas, Dieterich, Johannes M, Hartke, Bernd

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Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (LaSrCoFeO) von Ritzmann, Andrew M, Dieterich, Johannes M, Carter, Emily A

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Automated Diffraction Tomography for the Structure Elucidation of Twinned, Sub-micrometer Crystals of a Highly Porous, Catalytically Active Bismuth Metal-Organic Framework von Feyand, Mark, Mugnaioli, Enrico, Vermoortele, Frederik, Bueken, Bart, Dieterich, Johannes M., Reimer, Tim, Kolb, Ute, de Vos, Dirk, Stock, Norbert

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Cluster structures influenced by interaction with a surface von Witt, Christopher, Dieterich, Johannes M, Hartke, Bernd

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Hydride Transfer at the GaP(110)/Solution Interface: Mechanistic Implications for CO2 Reduction Catalyzed by Pyridine von Lessio, Martina, Dieterich, Johannes M, Carter, Emily A

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Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability von Dieterich, Johannes M, Hartke, Bernd

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Composition-induced structural transitions in mixed Lennard-Jones clusters: Global reparametrization and optimization von Dieterich, Johannes M., Hartke, Bernd

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Observable-targeting global cluster structure optimization von Dieterich, Johannes M, Hartke, Bernd

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Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids von del Rio, Beatriz G, Dieterich, Johannes M, Carter, Emily A

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libKEDF: An accelerated library of kinetic energy density functionals von Dieterich, Johannes M., Witt, William C., Carter, Emily A.

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Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding von Cheng, Jin, Libisch, Florian, Yu, Kuang, Chen, Mohan, Dieterich, Johannes M, Carter, Emily A

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Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests von Cheng, Jin, Yu, Kuang, Libisch, Florian, Dieterich, Johannes M, Carter, Emily A

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Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses von Dieterich, Johannes, Hartke, Bernd

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A graph-based short-cut to low-energy structures von Dieterich, Johannes M., Hartke, Bernd

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From Mannose to Small Amphiphilic Polyol: Perfect Linearity Leads To Spontaneous Aggregation von Saloranta, Tiina, Peuronen, Anssi, Dieterich, Johannes M, Ruokolainen, Janne, Lahtinen, Manu, Leino, Reko

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Bond Dissociation Energies of C10 and C18 Methyl Esters from Local Multireference Averaged-Coupled Pair Functional Theory von Oyeyemi, Victor B, Dieterich, Johannes M, Krisiloff, David B, Tan, Ting, Carter, Emily A

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Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations von Chen, Mohan, Xia, Junchao, Huang, Chen, Dieterich, Johannes M., Hung, Linda, Shin, Ilgyou, Carter, Emily A.

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A push-and-pull model for allosteric anion binding in cage complexes von DIETERICH, Johannes M, CLEVER, Guido H, MATA, Ricardo A

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Monomeric Sn(II) and Ge(II) hydrides supported by a tridentate pincer-based ligand von Khan, Shabana, Samuel, Prinson P, Michel, Reent, Dieterich, Johannes M, Mata, Ricardo A, Demers, Jean-Philippe, Lange, Adam, Roesky, Herbert W, Stalke, Dietmar

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