E. Wimmer

发表

MedeA®: Atomistic simulations for designing and testing materials for micro/nano electronics systems

V. Eyert, A. France-Lanord, D. Rigby, 2014, 2014 15th International Conference on Thermal, Mechanical and Mulit-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE).

Ab initio thermodynamics of oxide surfaces: O 2 on Fe 2 O 3 (0001)

E. Wimmer, W. Bergermayer, H. Schweiger, 2004 .

A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds

David A. Dixon, Erich Wimmer, Jan Andzelm, 1992 .

Computational Materials Design with First-Principles Quantum Mechanics

E. Wimmer, 1995, Science.

Effect of impurity and alloying elements on Zr grain boundary strength from first-principles computations

J. Vollmer, E. Wimmer, R. Najafabadi, 2010 .

Viscous flow through the swirl chamber of a pressure-swirl atomizer

G. Brenn, E. Wimmer, 2013 .

Theory of charge transfer at surfaces and interfaces

A. Freeman, E. Wimmer, E. Wimmer, 1987 .

Local Density Approach to Surfaces and Adsorbed Layers

M. Weinert, A. Freeman, E. Wimmer, 1984 .

All-electron local-density theory of alkali-metal bonding on transition-metal surfaces: Cs on W(001)

A. Freeman, A. Karo, E. Wimmer, 1983 .

MAGNETISM AT SURFACES AND INTERFACES.

M. Weinert, A. Freeman, Ding-sheng Wang, 1982 .

Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived from ab initio molecular dynamics

Paul Saxe, Erich Wimmer, Ryoji Asahi, 2014 .

Electronic structure and magnetism of surfaces, interfaces and modulated structures (superlattices)

M. Weinert, A. Freeman, Ding-sheng Wang, 1984 .

Magnetism at the Ni(001) surface: A high-precision, all-electron local-spin-density-functional study

A. Freeman, H. Krakauer, E. Wimmer, 1984 .

Comparing Gas–Liquid Segmented and Tube-in-Tube Setups for the Aerobic Dimerization of Desmethoxycarpacine with an Automated Flow Platform

D. Cortés-Borda, Lynda Ekou, T. Ekou, 2020 .

Prediction of electronic surface states in layered materials: graphite

A. Freeman, A. Baldereschi, M. Posternak, 1984 .

Direct C−H Arylation of Indole‐3‐Acetic Acid Derivatives Enabled by an Autonomous Self‐Optimizing Flow Reactor

D. Cortés-Borda, F. Felpin, E. Wimmer, 2020 .

Bonding of Noble Metals to Semiconductor Surfaces: First-Principles Calculations of Cu and Ag on Si(111)

B. Delley, A. Freeman, T. Gentle, 1987 .

Correspondence between surface states and core level shifts: Ni(001) and TiC(001)

E. Wimmer, 1984 .

Hydrogen in zirconium: Atomistic simulations of diffusion and interaction with defects using a new embedded atom method potential

R. Smith, W. Wolf, E. Wimmer, 2020 .

Comment on “Adsorption of hydrogen and hydrocarbon molecules on SiC(001)” by Pollmann et al. (Surf. Sci. Rep. 69 (2014) 55–104)

A. Catellani, M. Silly, F. Sirotti, 2016 .

MedeA Software Environment : Application to EU-REACH

P. Ungerer, B. Leblanc, X. Rozanska, 2015 .

Theoretical 2p-core-level shift and crystal-field splitting at the Al(001) surface

M. Weinert, A. Freeman, H. Krakauer, 1981 .

Cesiation of W(001): Work function lowering by multiple dipole formation

M. Weinert, A. Freeman, H. Krakauer, 1982 .

Hardware and quantum mechanical calculations

E. Wimmer, 1992, Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences.

Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures

B. Delley, A. Freeman, T. Gentle, 1988 .

Magnetism of the Ni(110) and Ni(100) surfaces: Local-spin-density- functional calculations using the thin-slab linearized augmented-plane-wave method

A. Freeman, H. Krakauer, E. Wimmer, 1983 .

Spin-Polarized Band-Structure Determination of the Si2 Molecular Ground State by the Method of Full-Potential Linearized Augmented Plane Waves

M. Weinert, A. Freeman, H. Krakauer, 1981 .

The structure of zeolite Na-MAP : Aiding rietveld refinement by density functional calculations

C. Adams, E. Wimmer, J. Hill, 2000 .

Structural properties of Na adsorbed on a Ge(100)2 × 1 surface: all electron, ab initio, density functional, cluster calculations

P. Soukiassian, E. Wimmer, L. Spiess, 1996 .

Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel

W. Wolf, P. Saxe, E. Wimmer, 2008 .

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Dennis R. Salahub, Erich Wimmer, Jan Andzelm, 1992 .

Diyne-Functionalized Fullerene Self-Assembly for Thin Film Solid-State Polymerization

D. Rentsch, R. Mezzenga, A. Borgschulte, 2014 .

Zeolite-Based Organic Synthesis (ZeoBOS) of Acortatarin A: First Total Synthesis Based on Native and Metal-Doped Zeolite-Catalyzed Steps.

E. Wimmer, A. Blanc, P. Pale, 2017, Chemistry.

DGauss : a density functional method for molecular and electronic structure calculations in the 1990s

Erich Wimmer, E. Wimmer, J. Andzelm, 1991 .

Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3

J. Stewart, D. B. Boyd, E. Wimmer, 1988 .

Heterogeneous catalysis: looking forward with molecular simulation

John M. Newsam, Martin W. Doyle, Paul Saxe, 1999 .

Synthesis of a new class of iminosugars based on constrained azaspirocyclic scaffolds by way of catalytic C-H amination.

D. Hazelard, Pierre-Antoine Nocquet, P. Compain, 2015, Organic & biomolecular chemistry.

An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands

Charlotte Truchet, Eric Wimmer, Daniel Cortés-Borda, 2019, Reaction Chemistry & Engineering.

Hydrogen Pickup During Oxidation in Aqueous Environments: The Role of Nano-Pores and Nano-Pipes in Zirconium Oxide Films

C. Grovenor, W. Wolf, S. Lozano-Perez, 2019, Acta Materialia.

Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O 2 molecule

Erich Wimmer, Henry Krakauer, Arthur J Freeman, 1981 .

H in α-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects

Bryan M. Wong, L Hallstadius, W. Wolf, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Effect of Hydrogen on Dimensional Changes of Zirconium and the Influence of Alloying Elements: First-Principles and Classical Simulations of Point Defects, Dislocation Loops, and Hydrides

W. Wolf, C. Freeman, E. Wimmer, 2015 .

Structure and optical properties of a - and ? -cerium sesquisulfide

A. Georges, L. Pourovskii, E. Wimmer, 2008 .

Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies

Erich Wimmer, Jan Andzelm, J. Andzelm, 1992 .

Chapter 1 Fundamentals of the electronic structure of surfaces

A. Freeman, E. Wimmer, 2000 .

Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP

C. Adams, E. Wimmer, J. Hill, 2000 .

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

Walter Wolf, John S. McCloy, Erich Wimmer, 2013 .

A computational search for ductilizing additives to Mo

R. Smith, P. Saxe, E. Wimmer, 2005 .

Prediction of electronic interlayer states in graphite and reinterpretation of alkali bands in graphite intercalation compounds

Erich Wimmer, Arthur J Freeman, M. Weinert, 1983 .

Density functional methods as computational tools in materials design

M. P. Sears, Y. S. Li, M. Teter, 1994 .

Density Functional Methods and Applications to Materials Problems

M. P. Sears, Y. S. Li, M. Teter, 1993 .

Total energy all-electron theory of surface structural, electronic, and magnetic properties

A. Freeman, E. Wimmer, C. Fu, 1986 .

Theory of Surface Electronic Structure

A. Freeman, H. Krakauer, E. Wimmer, 1985 .

The effect of vacancies on the electronic structure of Nbo

P. Herzig, K. Schwarz, A. Neckel, 1982 .

Summary Abstract: Local density functional theory of alkali adsorption on transition metal surfaces: Work function lowering and catalytic promotion

A. Freeman, S. Chubb, E. Wimmer, 1987 .

All-electron local density functional study of metallic monolayers. II. Alkaline-earth metals

E. Wimmer, 1983 .

Computer-aided materials design - status and perspectives of atomistic approaches

E. Wimmer, E. Wimmer, 1994 .

Total-energy all-electron density functional method for bulk solids and surfaces

Erich Wimmer, Arthur J Freeman, M. Weinert, 1982 .

Atomic structure determination of the 3C-SiC(001) c(4x2) surface reconstruction: Experiment and theory

E. Rotenberg, J. Denlinger, E. Michel, 2007 .

Density functional theory for solids, surfaces, and molecules: from energy bands to molecular bonds

Erich Wimmer, E. Wimmer, 1991 .

Hydrogen-induced nanotunnel opening within semiconductor subsurface

M. Silly, F. Sirotti, C. Giallombardo, 2013, Nature Communications.

Vacancy induced changes in the electronic structure of titanium carbide. II: Electron densities and chemical bonding

P. Herzig, J. Redinger, R. Eibler, 1986 .

Electronic structure of Pd: Compton scattering, soft-x-ray emission and x-ray photoelectron spectra

R. Podloucky, P. Weinberger, R. Lässer, 1979 .

High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules

Philippe Ungerer, James J. P. Stewart, X. Rozanska, 2014 .

Ab initio parameterization of a charge optimized many-body forcefield for Si-SiO2: Validation and thermal transport in nanostructures.

A. France-Lanord, P. Soukiassian, E. Wimmer, 2016, The Journal of chemical physics.

Vacancy induced changes in the electronic structure of titanium carbide—I. Band structure and density of states

J. Redinger, R. Eibler, A. Neckel, 1985 .

Benchmark and testing of the local density functional method for molecular systems

David A. Dixon, Erich Wimmer, Jan Andzelm, 1991 .

Phase transitions in a mercury monolayer

M. Weinert, A. Freeman, H. Jansen, 1983 .

Depolymerization of Polymeric Sulfur

Travis W. Kemper, B. Eichinger, E. Wimmer, 2020 .

Structure of amorphous sulfur

B. Eichinger, E. Wimmer, J. Pretorius, 2001 .

Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software

David Reith, Walter Wolf, Erich Wimmer, 2018, Comput..

All-electron local density functional study of metallic monolayers. III. Transition metals Sc to Cu

E. Wimmer, 1984 .

Electronic Structure Methods

E. Wimmer, 1997 .

Energetics of Surface Multilayer Relaxation on W (001): Evidence for Short-Range Screening

A. Freeman, E. Wimmer, C. Fu, 1984 .

Computational materials design and processing: perspectives for atomistic approaches

E. Wimmer, 1996 .

Thermal transport in nanostructured electronic materials: ET/ID: Enabling technologies and innovative devices

V. Eyert, A. France-Lanord, A. Mavromaras, 2016, 2016 27th Annual SEMI Advanced Semiconductor Manufacturing Conference (ASMC).

Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment: Application to EU-REACH

X. Rozanska, Philippe Ungerer, Benoit Leblanc, 2015 .

Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

David Reith, Philippe Ungerer, Tzu-Ray Shan, 2017, Integrating Materials and Manufacturing Innovation.

Computational screening methodology identifies effective solvents for CO2 capture

D. Horvath, A. Varnek, G. Marcou, 2022, Communications Chemistry.

Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents

Erich Wimmer, Xavier Rozanska, Frédérick de Meyer, 2021, J. Chem. Inf. Model..

Ab initio methods as an integral part of microelectronic materials modeling: status and perspectives

W. Wolf, E. Wimmer, 2000 .

Formation of nickel-platinum silicides on a silicon substrate: Structure, phase stability, and diffusion from ab initio computations

A. Jain, V. Eyert, J. Blatchford, 2013, 1308.2605.

An Autonomous Self-Optimizing Flow Reactor for the Synthesis of Natural Product Carpanone.

Charlotte Truchet, Patrick Giraudeau, Daniel Cortés-Borda, 2018, The Journal of organic chemistry.

Thermal Transport in Supported Graphene: Substrate Effects on Collective Excitations

A. France-Lanord, P. Soukiassian, E. Wimmer, 2017 .

Density-Functional Approaches for Molecular and Materials Design

E. Wimmer, 1996 .

Density functional study of a highly correlated molecule, oxygen fluoride (FOOF)

D. Dixon, G. Fitzgerald, J. Andzelm, 1991 .

Computational Materials Engineering: Recent Applications of VASP in the MedeA ® Software Environment

David Reith, Walter Wolf, M. Christensen, 2016 .

A simulation of the exchange potential in unrestricted and restricted Hartree-Fock calculations studied on atoms

E. Wimmer, 1979 .

Generation of H−, D− ions on composite surfaces with application to surface/plasma ion source systems

A. Freeman, S. Chubb, A. Karo, 1984 .

Interfacial oxygen and nitrogen induced dipole formation and vacancy passivation for increased effective work functions in TiN/HfO2 gate stacks

R. Chapman, E. Vogel, R. Galatage, 2010 .

Comment on ``Missing-Row Asymmetric-Dimer Reconstruction of SiC(100)- c\(4 × 2\)''

Christian Joachim, Erich Wimmer, Fabrice Semond, 1999 .

Reconfigurable Flow Platform for Automated Reagent Screening and Autonomous Optimization for Bio-inspired Lignans Synthesis.

D. Cortés-Borda, Lynda Ekou, T. Ekou, 2019, The Journal of organic chemistry.

Volume and composition dependence of direct and indirect band gaps in ordered ternary III-V semiconductor compounds: A screened-exchange LDA study

A. Freeman, A. Continenza, R. Asahi, 2000 .

Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel

W. Wolf, P. Saxe, E. Wimmer, 2006 .

Local Density Functional Theory of Surfaces and Molecules: Unified Electronic Structural Approach

Erich Wimmer, A. J. Freeman, S.-H. Chou, 1987 .

Computational band-structure engineering of III–V semiconductor alloys

A. Freeman, A. Continenza, R. Asahi, 2001 .

Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor

R. Asahi, Joohwi Lee, A. France-Lanord, 2019, Scientific Reports.

Computational materials engineering: Capabilities of atomic-scale prediction of mechanical, thermal, and electrical properties of microelectronic materials

M. Halls, W. Wolf, D. Rigby, 2010, 2010 11th International Thermal, Mechanical & Multi-Physics Simulation, and Experiments in Microelectronics and Microsystems (EuroSimE).

Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

M. Halls, V. Eyert, W. Wolf, 2012 .

Computational materials design: A perspective for atomistic approaches

E. Wimmer, 1994 .

Viscous effects on flows through pressure-swirl atomizers

Erich Wimmer, Günter Brenn, G. Brenn, 2012 .

Ab initio calculations for industrial materials engineering: successes and challenges

J. Vollmer, H. Niimi, W. Wolf, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Vacancy loops in Breakaway Irradiation Growth of zirconium: Insight from atomistic simulations

W. Wolf, C. Freeman, E. Wimmer, 2020 .

Physical modeling - A new paradigm in device simulation

C. Kernstock, O. Baumgartner, E. Wimmer, 2015, 2015 IEEE International Electron Devices Meeting (IEDM).

Superconductivity in thin transition-metal films: Its suppression by reduced dimensionality and localization

A. Freeman, H. Jansen, E. Wimmer, 1985 .