J. C. Schön

发表

First blind test of inorganic crystal structure prediction methods.

Scott M. Woodley, Artem R. Oganov, Richard G. Hennig, 2011 .

Measuring the Local Geometry of Valleys in Complex Energy Landscapes by Exhaustive Exploration: The Lid Method

Paolo Sibani, J. C. Schön, P. Sibani, 2002, PARA.

First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization

J. C. Schön, M. Jansen, 1996 .

Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining

J. C. Schön, J. Zagorac, B. Matović, 2020, Journal of Phase Equilibria and Diffusion.

Studying the energy hypersurface of continuous systems - the threshold algorithm

J. C. Schön, Martin Jansen, M. Jansen, 1996 .

Determination of candidate structures for simple ionic compounds through cell optimisation

J. C. Schön, Martin Jansen, M. Jansen, 1995 .

Global exploration of the enthalpy landscape of calcium carbide.

J. C. Schön, K. Doll, M. Jansen, 2010, The journal of physical chemistry. B.

CMPZ– an algorithm for the efficient comparison of periodic structures

J. C. Schön, Martin Jansen, M. Jansen, 2006 .

Investigation of structural relations among the compounds in the ICSD using geometry based comparison techniques

Dieter Fischer, J. C. Schön, Martin Jansen, 2012, Structural Chemistry.

A New Algorithm for Space-Group Determination

J. C. Schön, Martin Jansen, M. Jansen, 1998 .

Tungsten disilicide (WSi2): Synthesis, characterization and prediction of new crystal structures

Branko Matović, J. C. Schön, J. Christian Schön, 2017 .

How can Databases assist with the Prediction of Chemical Compounds?

J. C. Schön, J Christian Schön, J. C. Schöna, 2014, Zeitschrift fur anorganische und allgemeine Chemie.

Ab initio prediction of low-temperature phase diagrams in the Al-Ga-In-As system, MAs-M'As (M, M' = Al, Ga or In) and AlAs-GaAs-InAs, via the global study of energy landscapes.

J. C. Schön, M. Jansen, I. Pentin, 2010, Physical chemistry chemical physics : PCCP.

Ab initio prediction of the low-temperature phase diagrams in the systems CsX–LiX (X = F, Cl, Br, I)

J. C. Schön, M. Jansen, I. Pentin, 2008 .

Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X=Cl,Br).

J. C. Schön, M. Jansen, I. Pentin, 2007, The Journal of chemical physics.

Ab initio computation of low-temperature phase diagrams exhibiting miscibility gaps.

J. C. Schön, M. Jansen, I. Pentin, 2006, Physical chemistry chemical physics : PCCP.

Structure prediction of aluminum nitride combining data mining and quantum mechanics

Branko Matović, J. C. Schön, J. Zagorac, 2017 .

Emergent Hierarchical Structures in Complex-System Dynamics.

Peter Salamon, Paolo Sibani, J. C. Schön, 1993 .

Ab initiostructure prediction for lead sulfide at standard and elevated pressures

J. C. Schön, Martin Jansen, Klaus Doll, 2011 .

CCL: an algorithm for the efficient comparison of clusters

J. C. Schön, M. Jansen, J. Zagorac, 2013, Journal of applied crystallography.

Prediction of structure candidates for zinc oxide as a function of pressure and investigation of their electronic properties

J. C. Schön, Martin Jansen, J. Zagorac, 2014 .

The use of Delaunay curves for the wetting of axisymmetric bodies

Peter Salamon, J. C. Schön, P. Salamon, 1994 .

Determination of symmetries and idealized cell parameters for simulated structures

J. C. Schön, Martin Jansen, M. Jansen, 1999 .

Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method

J. C. Schön, R. Johnston, M. Jansen, 2013 .

A Threshold-Minimization Scheme for Exploring the Energy Landscape of Biomolecules: Application to a Cyclic Peptide and a Disaccharide.

J. C. Schön, R. Johnston, S. Neelamraju, 2016, Journal of chemical theory and computation.

A thermodynamic distance criterion of optimality for the calculation of free energy changes from computer simulations

J. C. Schön, 1996 .

Controlled dynamics on energy landscapes

J. C. Schön, K. Hoffmann, 2013 .

The role of hydrogen in the edge dislocation mobility and grain boundary-dislocation interaction in α-Fe

J. C. Schön, B. Bal, M. F. Kapci, 2021 .

Predicting solid compounds via global exploration of the energy landscape of solids on the ab initio level without recourse to experimental information

J. C. Schön, K. Doll, M. Jansen, 2010 .

Evolution of order in amorphous - to - crystalline phase transformation of MgF2

J. C. Schön, A. Bach, M. Jansen, 2013 .

Modeling the Synthesis of Amorphous Si3B3N7 via a Sequence of Dynamically Well-Separated Steps

J. C. Schön, M. Jansen, A. Hannemann, 2004 .

Modeling the sol–gel synthesis route of amorphous Si3B3N7

J. C. Schön, M. Jansen, A. Hannemann, 2005 .

Global exploration of the energy landscape of solids on the ab initio level.

J. C. Schön, K. Doll, M. Jansen, 2007, Physical chemistry chemical physics : PCCP.

Prediction and clarification of structures of (bio)molecules on surfaces

J. C. Schön, J. C. Schoen, C. Oligschleger, 2016 .

FINITE-TIME OPTIMIZATION OF CHEMICAL REACTIONS AND CONNECTIONS TO THERMODYNAMIC SPEED

J. C. Schön, B. Andresen, W. Ebeling, 1993 .

Tetrahelix conformations and transformation pathways in Pt1Pd12 clusters.

J. C. Schön, R. Johnston, L. O. Paz-Borbón, 2012, The journal of physical chemistry. A.

Calculation of vibrational properties of selenium

J. C. Schön, C. Oligschleger, 1997 .

A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

J. C. Schön, J. Zagorac, D. Zagorac, 2019 .

Energy landscape exploration of sub-nanometre copper-silver clusters.

J. C. Schön, R. Johnston, C. Heard, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials

J. C. Schön, J. Zagorac, D. Zagorac, 2022, Nanomaterials.

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

J. C. Schön, M. Jansen, J. Zagorac, 2015 .

Real and virtual polymorphism of titanium selenide with robust interatomic potentials

J. C. Schön, A. Shluger, S. Woodley, 2020, Journal of Materials Chemistry A.

Global aspects of the energy landscape of metastable crystal structures in ionic compounds

J. C. Schön, M. Jansen, M. Wevers, 1999 .

Carbohydrate Self‐Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100)

J. C. Schön, K. Kern, N. Tarrat, 2019, Angewandte Chemie.

Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation

J. C. Schön, N. Tarrat, B. Andriyevsky, 2022, Royal Society Open Science.

Systematics of the allotrope formation in elemental gallium films

J. C. Schön, D. Fischer, B. Andriyevsky, 2019, Materials Research Express.

Free enthalpy landscape of SrO.

J. C. Schön, M. Jansen, A. Hannemann, 2008, The Journal of chemical physics.

Structure Prediction for Crystalline Ca3SiBr2 using an Environment Dependent Potential

J. C. Schön, M. Jansen, H. Putz, 1999 .

Structure searching methods: general discussion.

Volker L. Deringer, J. C. Schön, Peter R. Spackman, 2018, Faraday discussions.

Short-Range Structural Correlations in Amorphous 2D Polymers.

J. C. Schön, K. Kern, B. Lotsch, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach

J. C. Schön, M. Jansen, D. Zagorac, 2013 .

Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective

J. C. Schön, R. Johnston, A. Posada-Amarillas, 2009 .

Crystal-Structure Prediction and Experimental Investigation of the Polymorphic Lanthanum Fluoride Selenides LaFSe and La2F4Se

J. C. Schön, J. Zagorac, T. Schleid, 2022, Crystal Growth & Design.

From configuration space to thermodynamic space: Predicting new inorganic solids via global exploration of their energy landscapes

J. C. Schön, M. Jansen, 2004 .

Controlled dynamics on energy landscapes

J. C. Schön, K. Hoffmann, 2013, The European Physical Journal B.

Uniqueness of rotationally invariant polyhedra classification

J. C. Schön, 1999 .

"Design" in chemical synthesis--an illusion?

J. C. Schön, J Christian Schön, Martin Jansen, 2006, Angewandte Chemie.

Enthalpy Landscapes of the Earth Alkaline Metal Oxides

J. C. Schön, 2004 .

Structure prediction of high-pressure phases for alkali metal sulfides.

J. C. Schön, M. Jansen, Ž. Čančarević, 2004, The Journal of chemical physics.

Combined method for ab initio structure solution from powder diffraction data

J. C. Schön, M. Jansen, H. Putz, 1999 .

Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems – Part II

J. C. Schön, M. Jansen, 2001 .

Predicting structures of compounds in the solid state by the global optimisation approach

J. C. Schön, M. Jansen, 1999 .

The route to the structure determination of amorphous solids: a case study of the ceramic Si(3)B(3)N(7).

J. C. Schön, M. Jansen, L. van Wüllen, 2006, Angewandte Chemie.

Alkali Metal Carbonates at High Pressure

J. C. Schön, M. Jansen, Ž. Čančarević, 2006 .

Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials

J. C. Schön, A. Bussmann-Holder, B. Lotsch, 2021, APL Materials.

Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach.

Branko Matovic, J. C. Schön, J Christian Schön, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Theoretical and Experimental Study of Structural Phases in CoMoO4 †

J. C. Schön, J. Zagorac, B. Matović, 2017 .

Modelling structure and properties of amorphous silicon boron nitride ceramics

J. C. Schön, M. Jansen, A. Hannemann, 2011 .

Thermodynamic stability of solid and fluid phases in the Si3B3N7 system

J. C. Schön, M. Jansen, A. Hannemann, 2008 .

Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method

J. C. Schön, T. Škundrić, D. Zagorac, 2021, Crystals.

Stability of alkali metal halide polymorphs as a function of pressure.

J. C. Schön, M. Jansen, Ž. Čančarević, 2008, Chemistry, an Asian journal.

Rational development of new materials--putting the cart before the horse?

M Jansen, J C Schön, J. C. Schön, 2004, Nature materials.

Structure Prediction in Solid-State Chemistry as an Approach to Rational Synthesis Planning

J. C. Schön, M. Jansen, 2013 .

Prediction, determination and validation of phase diagrams via the global study of energy landscapes

J. C. Schön, M. Jansen, Martin Jansen, 2009 .

Possible existence of alkali metal orthocarbonates at high pressure.

J. C. Schön, M. Jansen, Ž. Čančarević, 2006, Chemistry.

Molecular dynamics and DFT study of 38-atom coinage metal clusters

J. C. Schön, A. Posada-Amarillas, Alvaro Posada-Borbón, 2022, Computational Materials Science.

Ab initio prediction of the low-temperature phase diagrams in the systems MBr–MCl (M = Li, Na, K)

J. C. Schön, M. Jansen, I. Pentin, 2008 .

Distinguishing different paths for rearrangements on surfaces

J. C. Schön, L. Kjeldgaard, 1994 .

Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I

J. C. Schön, Martin Jansen, M. Jansen, 2001 .

Predicting Solid Compounds Using Simulated Annealing

J. C. Schön, M. Jansen, 2010 .

Addressing chemical diversity by employing the energy landscape concept.

J. C. Schön, K. Doll, M. Jansen, 2010, Acta crystallographica. Section A, Foundations of crystallography.

Competitive trapping in complex state spaces

J. C. Schön, K. Hoffmann, A. Fischer, 2011 .

Modeling amorphousSi3B3N7: Structure and elastic properties

J. C. Schön, Thomas Lengauer, M. Jansen, 2004 .

‘Entropically’ stabilized region on the energy landscape of an ionic solid

J. C. Schön, M. Jansen, M. Wevers, 2003 .

Finite‐Time Thermodynamics and the Optimal Control of Chemical Syntheses

J. C. Schön, J. Christian Schön, 2009 .

A Macroscopic Approach to Cluster-Assembled Materials

J. C. Schön, P. Salamon, P. Basa, 1993 .

Simulation of random close packed discs and spheres

J. C. Schön, P. Salamon, R. Frost, 1993 .

Shapes of completely wetted two‐dimensional powder compacts for applications to sintering

J. C. Schön, P. Salamon, Jamie Lawson, 1992 .

On the Way to a Theory of Solid State Synthesis: Issues and Open Questions

J. C. Schön, J. Christian Schön, 2014 .

Modelling of Homogeneous Sinters and Some Generalizations of Plateau’s Problem

J. C. Schön, P. Salamon, 1993 .

Sterically active electron pairs in lead sulfide? An investigation of the electronic and vibrational properties of PbS in the transition region between the rock salt and the α-GeTe-type modifications.

J. C. Schön, K. Doll, M. Jansen, 2012, Chemistry.

Prediction of Possible High-Pressure Phases of Cu3N†

J. C. Schön, M. Jansen, Ž. Čančarević, 2005 .

Investigation of the possible ternary nitrides in the system Li3N/Na3N

J. C. Schön, M. Jansen, M. Wevers, 2000 .

Atomistic modeling of the low-temperature atom-beam deposition of magnesium fluoride.

J. C. Schön, M. Jansen, S. Neelamraju, 2015, Inorganic chemistry.

Experimental and theoretical study on Raman spectra of magnesium fluoride clusters and solids.

J. C. Schön, A. Bach, M. Jansen, 2012, The Journal of chemical physics.

Theoretical and experimental exploration of the energy landscape of the quasi-binary cesium chloride/lithium chloride system.

J. C. Schön, M. Jansen, J. Nuss, 2012, Chemistry.

Ab initio and empirical energy landscapes of (MgF2)n clusters (n = 3, 4).

M Jansen, J C Schön, J. C. Schön, 2012, Physical chemistry chemical physics : PCCP.

Two-dimensional Silicon-Carbon Compounds: Structure Prediction and Band Structures

J. C. Schön, Rico Gutzler, J. Christian Schön, 2017 .

PREFERENTIAL TRAPPING ON ENERGY LANDSCAPES IN REGIONS CONTAINING DEEP-LYING MINIMA : THE REASON FOR THE SUCCESS OF SIMULATED ANNEALING ?

J. C. Schön, 1997 .

Contact structure in thermodynamic theory

Peter Salamon, James Nulton, J. C. Schön, 1991 .

Ab initio energy landscape of LiF clusters.

J. C. Schön, K. Doll, M. Jansen, 2010, The Journal of chemical physics.

Determination of candidate structures for Lennard‐Jones‐crystals through cell optimisation

J. C. Schön, M. Jansen, 1994 .

A random close packing based algorithm for the generation of continuous random networks

J. C. Schön, M. Jansen, A. Hannemann, 2002 .

Optimal Control of Hydrogen Atom-Like Systems as Thermodynamic Engines in Finite Time

J. C. Schön, Johann Christian Schön, 2020, Entropy.

Computational Discovery of New Feasible Crystal Structures in Ce3O3N

J. C. Schön, J. Zagorac, D. Zagorac, 2023, Crystals.

Phase Diagrams and New Crystal Structures Predicted for the LaX3/LaY3 Systems (X, Y = F, Cl, Br, I)

J. C. Schön, M. Jansen, I. Pentin, 2010 .

Computational studies of stable hexanuclear CulAgmAun (l + m + n = 6; l, m, n > 0) clusters

J. C. Schön, A. Posada-Amarillas, Rafael Pacheco-Contreras, 2016 .

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

J. C. Schön, J. Zagorac, B. Matović, 2018, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.

University of Birmingham A Threshold-Minimization Scheme for Exploring the Energy Landscape of Biomolecules

J. C. Schön, R. Johnston, S. Neelamraju, 2015 .

The threshold algorithm: Description of the methodology and new developments.

J. C. Schön, Sridhar Neelamraju, Christina Oligschleger, 2017, The Journal of chemical physics.

Microscopic computer-assisted analysis of conformational state: reference to neuroimmunology

J. C. Schön, J. Christian Schön, George B. Stefano, 1991 .

Structure prediction of binary pernitride MN2 compounds (M=Ca, Sr, Ba, La, and Ti).

J. C. Schön, K. Doll, A. Kulkarni, 2013, Chemistry, an Asian journal.

Structure prediction in low dimensions: concepts, issues and examples

J. C. Schön, 2023, Philosophical Transactions of the Royal Society A.

The Metallic Bond—Dead or Alive? A Comment and a Reply

J. C. Schön, 1995 .

Theory of staging in intercalation compounds

J. C. Schön, D. Adler, G. Dresselhaus, 1988 .

Energy Landscape Investigations Using the Prescribed Path Method in the ZnO System

J. C. Schön, M. Jansen, D. Zagorac, 2012 .

Computational design and prediction of interesting not-yet-synthesized structures of inorganic materials by using building unit concepts.

Gérard Férey, J. C. Schön, J Christian Schön, 2002, Chemistry.

Stability of alkali-metal oxides as a function of pressure : Theoretical calculations

J. C. Schön, M. Jansen, Ž. Čančarević, 2006 .

Alternative structure predicted for lithium at ambient pressure

J. C. Schön, K. Doll, M. Jansen, 2011 .

Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100)

J. C. Schön, K. Kern, N. Tarrat, 2019, RSC advances.

A universal representation of the states of chemical matter including metastable configurations in phase diagrams.

J. C. Schön, M. Jansen, I. Pentin, 2012, Angewandte Chemie.

Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach

J. C. Schön, J. Zagorac, V. Srot, 2022, Materials.

Low-Energy Transformation Pathways between Naphthalene Isomers

J. C. Schön, N. Tarrat, M. Rapacioli, 2023, Molecules.

Kinetic Features of Preferential Trapping on Energy Landscapes

J. C. Schön, K. Hoffmann, 2005 .

Theoretical and Experimental Study of Structural Phases in CoMoO₄

J. C. Schön, J. Zagorac, B. Matović, 2017 .

Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi‐methodological approach

J. C. Schön, J. Zagorac, D. Zagorac, 2022, Zeitschrift für anorganische und allgemeine Chemie.

Characteristic regions on the energy landscape of MgF2

J. C. Schön, M. Jansen, M. Wevers, 2001 .

Studying the energy hypersurface of multi‐minima systems — the threshold and the lid algorithm

J. C. Schön, 1996 .

Finite-time thermodynamics and the gas-liquid phase transition.

J. C. Schön, M. Jansen, M. Santoro, 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

Structure prediction based on ab initio simulated annealing

J. C. Schön, K. Doll, M. Jansen, 2008 .

Prediction Of Structure Candidates For Simple Ionic Compounds Using Global Optimisation

J. C. Schön, M. Jansen, 1997 .

Determination of Structure Candidates of Simple CrystallineAB2Systems

J. C. Schön, M. Jansen, M. Wevers, 1998 .

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

J. C. Schön, K. Doll, M. Jansen, 2011 .

Ab initio computation of the low-temperature phase diagrams of the alkali metal iodide-bromides: MBr(x)I1-x (0

J. C. Schön, M. Jansen, I. Pentin, 2007, The journal of physical chemistry. B.

Theoretical and Experimental Exploration of the Energy Landscape of LiI

J. C. Schön, M. Jansen, D. Fischer, 2005 .

Structure Prediction of Solids: Heuristic Algorithms for Local Optimization on Hartree-Fock Level

J. C. Schön, M. Jansen, Ž. Čančarević, 2004 .

Structure prediction and energy landscape exploration in the zinc oxide system

J. C. Schön, M. Jansen, D. Zagorac, 2011 .

Prediction of high pressure phases in the systems Li3N, Na3N, (Li, Na)3N, Li2S and Na2S

J. C. Schön, M. Jansen, M. Wevers, 2001 .