M. Böhm

发表

Classical reactive molecular dynamics implementations: state of the art.

Florian Müller-Plathe, F. Müller-Plathe, K. Farah, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

A CNDO/INDO molecular orbital formalism for the elements H to Br. theory

Michael C. Böhm, R. Gleiter, M. Böhm, 1981 .

A simple self-consistent electrostatic field approximation for neighbour strand interactions in band structure calculations

M. Böhm, 1982 .

Solid state electronic structure of potassium graphite intercalation compounds; the systems KC24 and KC8

R. Schlögl, M. Böhm, J. Schulte, 1996 .

Predicting the mobility increase of coarse-grained polymer models from excess entropy differences.

Gustavo G. Rondina, F. Müller-Plathe, M. Böhm, 2020, Journal of chemical theory and computation.

How does the entropy of ternary polymer–solvent–cosolvent mixtures depend on the molar solvent fraction?

M. Böhm, Evangelos Voyiatzis, 2016 .

Excess entropy scaling for the segmental and global dynamics of polyethylene melts.

Florian Müller-Plathe, Evangelos Voyiatzis, F. Müller-Plathe, 2014, Physical chemistry chemical physics : PCCP.

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy

Michael C. Böhm, Florian Müller-Plathe, Evangelos Voyiatzis, 2013 .

Solid-state electronic structures of intercalation compounds: The system Mg(Ti3S4)2

M. Böhm, 1988 .

Ice and water droplets on graphite: a comparison of quantum and classical simulations.

F. Müller-Plathe, J. Singh, M. Böhm, 2014, The Journal of chemical physics.

An Arlequin-based method to couple molecular dynamics and finite element simulations of amorphous polymers and nanocomposites

P. Steinmann, F. Müller-Plathe, M. Böhm, 2013 .

Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene – Silica nanocomposites

F. Müller-Plathe, M. Böhm, Evangelos Voyiatzis, 2016 .

How Thick Is the Polymer Interphase in Nanocomposites? Probing It by Local Stress Anisotropy and Gas Solubility

F. Müller-Plathe, M. Böhm, Mohammad Rahimi, 2014 .

A comparison of staggered solution schemes for coupled particle–continuum systems modeled with the Arlequin method

P. Steinmann, F. Müller-Plathe, M. Böhm, 2012 .

Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain.

P. Steinmann, F. Müller-Plathe, M. Böhm, 2011, The Journal of chemical physics.

Role of the interfacial area for structure and dynamics in polymer nanocomposites: molecular dynamics simulations of polystyrene with silica nanoparticles of different shapes

F. Müller-Plathe, M. Böhm, Shengyuan Liu, 2016 .

On the validity of formal electron counting rules in lithium silicides

R. Nesper, M. Böhm, R. Ramírez, 1987 .

Intramolecular electron-hole transfer in binuclear transition metal compounds-theoretical methods and model studies

M. Böhm, 1982 .

Electronegativity of atoms and molecular fragments

M. Böhm, K. Sen, P. Schmidt, 1987 .

The electronic structure of transition metal tricarbonyl derivatives in the ground state and the cationic hole-states. a semiempirical INDO MO investigation based on the green's function formalism

M. Böhm, 1983 .

A CNDO/INDO molecular orbital formalism for the elements H to Br. applications

R. Gleiter, M. Böhm, 1981 .

INDO‐Type calculations on the ground state and various ionic states of transition metal tricarbonyls

R. Gleiter, M. Böhm, 1980 .

The Photoelectron Spectra of Ni, Pd, Pt-Diallyl†

C. Batich, R. Gleiter, M. Böhm, 1980 .

An orbital fragmentation of static dipole polarizabilities of atoms of the first three rows. Ground state and valence state properties

P. Schmidt, M. Böhm, A. Weiss, 1985 .

Charge fluctuations in high-Tc superconducting cuprates: a reformulation of the symmetry dilemma of the mean-field approximation

A. Oleś, M. Böhm, Gerd Bubeck, 1989 .

Electron correlations in molecules. III. Strength of electron correlations in localized and aromatic bonds of main-group atoms

P. Fulde, A. Oleś, M. Böhm, 1987 .

Transferability of interatomic correlation energies

A. Oleś, M. Böhm, 1987 .

A method of calculating electron correlations for large molecules involving C, N, and H atoms

P. Fulde, A. Oleś, M. Böhm, 1986 .

Electron correlations in molecules. II. General trends derived for isoelectronic series

P. Fulde, A. Oleś, M. Böhm, 1986 .

Electron correlations in molecules. I Bond orbital approximation

P. Fulde, A. Oleś, M. Böhm, 1986 .

Electronic structure of polymeric KC60 - a crystal orbital analysis

M. Böhm, J. Schulte, 1996 .

Symmetry violations in partially oxidized one‐dimensional (1D) transition metal polymers. The Ni(CN)2−4 system

M. Böhm, 1984 .

Transversal thermal transport in single-walled carbon nanotube bundles: influence of axial stretching and intertube bonding.

M. Böhm, Mohammad Alaghemandi, M. Tafazzoli, 2013, The Journal of chemical physics.

Simple geometric generation of special points in brillouin‐zone integrations. Two‐dimensional bravais lattices

M. Böhm, Rafael Ramíarez, 1986 .

Energetics of Al13, Cu13 and Ni13 clusters of various symmetries

Michael C. Böhm, Christian Elsässer, Ernst Helmut Brandt, 1987 .

Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations.

F. Müller-Plathe, M. Böhm, Mohammad Alaghemandi, 2011, The Journal of chemical physics.

Peculiarities in the quantum statistics of π electron systems

M. Böhm, Johannes Schütt, 1997 .

Influence of the Pauli antisymmetry and exclusion principle on the electronic structure of π systems — a combined Green function quantum Monte Carlo and configuration interaction study☆

M. Böhm, Johannes Schütt, 1996 .

Material properties of one-dimensional systems studied by path-integral quantum Monte Carlo simulations and an analytical many-body model

M. Böhm, J. Schulte, Luis P. Utrera, 1993 .

The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution.

Florian Müller-Plathe, Taisuke Sugii, F. Müller-Plathe, 2015, The Journal of chemical physics.

Reactive molecular dynamics with material-specific coarse-grained potentials: growth of polystyrene chains from styrene monomers.

F. Müller-Plathe, K. Farah, M. Böhm, 2010, The journal of physical chemistry. B.

Electronic structure of polymerized C60 phases

R. Schlögl, T. Schedel-Niedrig, M. Böhm, 1997 .

Calculation of UV/VIS absorption spectra of liquid crystals and dye molecules An INDO MO approach

Shin‐Tson Wu, T. Hanemann, W. Haase, 1992 .

Properties of Polyvinyl Alcohol Oligomers: A Molecular Dynamics Study

K. B. Tarmyshov, F. Müller-Plathe, M. Böhm, 2009 .

Nuclear quantum effects in the electronic structure of C2H4: a combined Feynman path integral–ab initio approach

E. Hernández, M. Böhm, J. Schulte, 1998 .

Analytic Expressions for the One‐Center Elements of Compton Profiles. Slater‐Type Orbitals

M. Böhm, R. Ramírez, 1988 .

The electronic structure of the one-dimensional tetrahedrally distorted porphyrinatonickel (II) system

M. Böhm, 1984 .

The electronic structures of some extended conjugated electron acceptors within the Hartree-Fock approximation and beyond the mean-field approach as verified by the Hartree-Fock instabilities

H. Vogler, M. Böhm, 1984 .

Neighbourstrand interactions in one-dimensional crystal orbital calculations on organometallic polymers-the tetrathiosquarato nickel(II) system

M. Böhm, 1984 .

The band structure of tetrathiosquaratonickel(II)

M. Böhm, 1983 .

A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—the band structure of nickel(II)glyoximate

M. Böhm, 1983 .

Electron correlation in weakly coupled transition metal dimers: Bimetallocenylenes and bimetallocenes

M. Böhm, 1981 .

On the validity of the Hartree-Fock approximation in donor-acceptor compounds the TTF/TCNQ system

H. Vogler, M. Böhm, 1983 .

The Electronic Structure and the Nature of Chemical Bond of Crystalline Li12Si7. A Semiempirical Crystal Orbital (CO) Approach Based on the Self‐Consistent‐Field (SCF) Approximation in the Hartree‐Fock (HF) Scheme Applied to One‐Dimensional (1D) Subunits of the Li12Si7 Solid

R. Nesper, M. Böhm, R. Ramírez, 1985 .

The solid-state electronic structure and the nature of the chemical bond of the ternary Zintl-phase Li8MgSi6. A tight-binding analysis

R. Nesper, M. Böhm, R. Ramírez, 1985 .

Tight-binding approach to the solid-state structure of the complex Zintl-phase Li 12 Si 7

R. Nesper, M. Böhm, R. Ramírez, 1984 .

Solid state electronic structure of Ba3C60 : A model approach

R. Schlögl, T. Schedel-Niedrig, M. Böhm, 1996 .

Electronic structure and multimode peierls distortions in the one-dimensional polydecker [Ni(H5C3B2)]∞

M. Böhm, H. Köppel, M. Lavrentiev, 1993 .

The band structure of Ni(H5C3B2). An example for energetic stabilization due to dimerization

M. Böhm, R. Ramírez, 1986 .

Solid state phase transitions in linear transition metal polymers: Variations of the unit cell dimension in bisglyoximato nickel (II)

M. Böhm, 1984 .

The band structure of porphyrinatonickel (II). A semiempirical crystal orbital study based on the tight-binding formalism

M. Böhm, 1984 .

Solid state phase transitions in linear transition metal polymers: M-M VS. M-L-M modification in bisglyoximato nickel(II)

M. Böhm, 1984 .

Symmetry Breaking in Organometallic Polymers Due to Interchain Interactions

M. Böhm, 1984 .

A crystal orbital study on the one-dimensional metallomacrocycles tetraza porphin polysiloxane and tetraza porphin polygermyloxane

M. Böhm, 1984 .

Comparative study on the band structures of tetrazaporphin nickel(II) and porphyrinato nickel(II). A crystal-orbital approach based on a semiempirical Hartree-Fock self-consistent-field model

M. Böhm, 1983 .

Electronic structures of the copper(I) halide complexes with phosphine

M. Böhm, T. Okuda, H. Negita, 1983 .

Electronic structure of transition metal compounds

R. Gleiter, M. Böhm, J. Grobe, 1983 .

Electronic structure of dicarbonyl (cyclopentadienyl)—manganacumulene complexes

R. Gleiter, M. Böhm, H. Berke, 1983 .

A green's function approach to the photoelectron spectrum of irontetracarbonyl dibromide: Fe(CO)4Br2

M. Böhm, 1983 .

The electronic structure of tricarbonyl(norbornadiene)iron. A semiempirical INDO MO study

M. Böhm, 1982 .

Koopmans' defects in metal group VIII carbonyls—a many‐body approach

R. Gleiter, M. Böhm, 1982 .

Electronic structure of organometallic compounds

R. Gleiter, M. Böhm, 1982 .

The Electronic Structure of Bis(β-dithioketonato)nickel(II) in the Ground State and in the Cationic Hole-States — A Semiempirical INDO MO Investigation

M. Böhm, 1982 .

The electronic structure and the photoelectron spectrum of (tetramethylallene) iron tetracarbonyl

M. Böhm, 1982 .

The He(I) Photoelectron Spectrum of Fe(CO)4CS

R. Gleiter, W. Petz, M. Böhm, 1982 .

THE PHOTOELECTRON SPECTRA OF BIS(CYCLOPENTADIENYL)TITANIUM DERIVATIVES - A GREEN′S FUNCTION APPROACH

M. Böhm, 1982 .

Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations.

I. Puri, F. Leroy, G. Balasubramanian, 2011, Nanoscale.

Uniaxial deformation of polystyrene-silica nanocomposites studied by hybrid molecular dynamics-finite element simulations

P. Steinmann, F. Müller-Plathe, M. Böhm, 2017 .

The solid state electronic structure of Ba5C60

R. Schlögl, T. Schedel-Niedrig, M. Böhm, 1996 .

Charge distribution in K3C60 revisited: Incomplete alkali-to-C60 electron transfer

M. Böhm, J. Schulte, 1995 .

Local magnetic anisotropy in amorphous transition metals: A problem of metal physics treated with methods of quantum chemistry

C. Elsässer, M. Böhm, E. Brandt, 1989 .

The two-dimensional band structure of (polyphthalocyaninato)Ni(II)

M. Böhm, R. Ramírez, 1988 .

The band structure of one-dimensional (tetrazaporphyrinato)cobalt(II). A semi-empirical self-consistent field crystal orbital analysis

A. Oleś, M. Böhm, R. Ramírez, 1987 .

The One‐Dimensional Band Structure of (Tetrazaporphyrinato)iron(II)

A. Oleś, M. Böhm, R. Ramírez, 1987 .

An efficient technique for the evaluation of lattice sums in crystal orbital (CO) calculations

M. Böhm, R. Ramírez, 1986 .

The band structure of the one-dimensional tetrathiotetracene system

M. Böhm, 1985 .

Stabilization of mixed valence states in partly oxidized one-dimensional transition metal systems

M. Böhm, 1984 .

A semiempirical crystal orbital investigation on the one‐dimensional polyferrocenylene system

M. Böhm, 1984 .

The band structure of tetraza porphin polysiloxane

M. Böhm, 1983 .

The low-lying cationic hole-states of η3-allyl tetracarbonyl complexes of Mn and Re

R. Gleiter, M. Böhm, T. A. Albright, 1983 .

A crystal orbital investigation on the one-dimensional bis(glyoximato)pyrazine—iron system

M. Böhm, 1983 .

The electronic structure and the He (I) photoelectron spectrum of bis(π-pentadienyl)dinickel

R. Gleiter, M. Böhm, 1982 .

Electron correlation in weakly coupled binuclear transition metal compounds: Cyclopentadienyl-allyl-cyclobutadiene-dinickel

M. Böhm, 1981 .

Electron Correlation in Weakly Coupled Transition Metal Compounds: Poly‐Decker Systems

M. Böhm, 1981 .

The Electronic Structure of Crystalline Li21Si5. A Cluster Approach to a γ-Brass Structure

R. Nesper, M. Böhm, R. Ramírez, 1986 .

Synthesis and Properties of 1,3,5,7‐Tetra‐tert‐butyl‐s‐indacene

B. Stowasser, K. Hafner, M. Böhm, 1986 .

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: results of nonequilibrium molecular dynamics and local density functional calculations.

F. Leroy, G. Balasubramanian, M. Böhm, 2014, The Journal of chemical physics.

H2 Dissociation in Nickel. A Cluster Model

M. Böhm, H. Kronmüller, P. Vargas, 1987 .

Electron correlation in weakly coupled transition-metal dimers: Di-h3,h3', -cyclooctatetraenedinickel

M. Böhm, 1981 .

Interfacial thermal transport and structural preferences in carbon nanotube-polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

M. Böhm, Mohammad Alaghemandi, M. Tafazzoli, 2015, Physical chemistry chemical physics : PCCP.

On the non-validity of the hartree-fock picture in metallocenes

M. Böhm, 1981 .

Molecular dynamics approach to locally resolve elastic constants in nanocomposites and thin films: Mechanical description of solid-soft matter interphases via Young's modulus, Poisson's ratio and shear modulus

F. Müller-Plathe, M. Böhm, E. Riccardi, 2014, The European physical journal. E, Soft matter.

Superconductivity in alkali-doped C60 fullerides

M. Böhm, J. Schulte, 1995 .

Analysis of competing bonding parameters. Part 2. The structure of halosilanes and halogermanes (MH4−nXn, n=1–4; M=Si, Ge; X=F, Cl, Br)

Kelling J. Donald, M. Böhm, H. Lindner, 2005 .

Band Structures of Intercalation Compounds. The System (NH4)(NH3)3(TiS2)4

M. Böhm, R. Ramírez, 1987 .

The isotope effect in electronic expectation values: an all-quantum study of C6 H6 and C6 D6

M. Böhm, J. Schulte, R. Ramírez, 1998 .

Electronegativities and Hardnesses of the Main Group Elements from Density Functional Theory: Dependence on the Hybridization of the Chemical Bond

P. Schmidt, M. Böhm, P. Schmidt, 1986 .

Atomic and Molecular Orbital Electronegativity Models Based on the Transition State and Transition Operator Approaches

P. Schmidt, M. Böhm, P. Schmidt, 1983 .

Molecular orbital electronegativities of transition metal fragments: A MO approach based on the transition operator method

M. Böhm, K. Sen, P. Schmidt, 1982 .

Molecular orbital electronegativity

P. Schmidt, M. Böhm, K. Sen, 1981 .

Hydrogen-Trapping by Substitutional Impurities in Transition Metals*

M. Böhm, H. Kronmüller, P. Vargas, 1985 .

Band structures of one-dimensional mixed donor-acceptor systems: A semiempirical INDO crystal orbital study

H. Vogler, M. Böhm, 1983 .

A semi-empirical self-consistent-field hartree—fock crystal-orbital investigation on highly puckered porphyrinatonickel(II) backbones

M. Böhm, 1984 .

Symmetry breaking in the Hartree–Fock approximation for binuclear transition metal compounds—a theoretical investigation based on a variable model operator

M. Böhm, 1983 .

On the quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds

M. Böhm, 1982 .

A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations

Michael C. Böhm, M. Böhm, 1983 .

Dielectric and Pyroelectric Properties of Ammonium Hydrogen-DL-Malate Monohydrate, NH4(C4H5O5) H2O

M. Böhm, A. Weiss, S. Fleck, 1987 .

Additions and Corrections - Electronic Control of Stereoselectivity. 4. Effects of Neighboring Fused Bicyclic Frameworks on the Stereochemical Outcome of Diels-Alder Cycloadditions to Cyclopentadiene Rings

R. Gleiter, M. Böhm, L. Paquette, 1980 .

The photoelectron spectrum of bis(π-allyl)nickel. a comparison between semi-empirical and ab initio green's function methods

R. Gleiter, M. Böhm, 1986 .

The electronic structure and the He(I) photoelectron spectra of biferrocenylene and biferrocene

D. Cowan, R. Gleiter, M. Böhm, 1983 .

A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel[1]

R. Gleiter, M. Böhm, 1980 .

The use of symmetry in reciprocal space integrations. Asymmetric units and weighting factors for numerical integration procedures in any crystal symmetry

Rafael Ramírez, Michael C. Böhm, M. Böhm, 1988 .

Charge distribution in Ni6H, Ni14H and Ni38H clusters

M. Böhm, H. Kronmüller, P. Vargas, 1986 .

On the influence of vibrational modes and intramolecular isomerization processes on the NMR parameters of bullvalene: A Feynman path integral – ab initio investigation

M. Böhm, J. Schulte, R. Ramírez, 2007 .

Influence of nuclear fluctuations on the NMR parameters of bullvalene: A Feynman path integral – Ab initio study

M. Böhm, J. Schulte, R. Ramírez, 2006 .

One-Dimensional Organometallic Materials

M. C. Böhm, M. Böhm, 1987 .

The electronic structure of phosphorus cages with the nortricyclane skeleton. – Model calculations and photoelectron spectroscopic investigations

M. Eckert-Maksić, K. Hoppe, R. Gleiter, 1983 .

Ground state and excited state properties of ethylene isomers studied by a combined Feynman path integral-ab initio approach

M. Böhm, J. Schulte, R. Ramírez, 2001 .

An INDO crystal orbital approach to the one-dimensional porphyrinatonickel(II) system

M. Böhm, 1983 .

A semiempirical self-consistent field Hartree-Fock crystal orbital approach to the infinite tetraza porphin nickel(II) system

M. Böhm, 1983 .

Model calculations of the interaction of two parallel antiaromatic 4n pi-electron systems.

K. Hafner, M. Böhm, V. Boekelheide, 1984, Proceedings of the National Academy of Sciences of the United States of America.

On the influence of nuclear fluctuations on calculated NMR shieldings of benzene and ethylene: a Feynman path integral–ab initio investigation*

M. Böhm, J. Schulte, R. Ramírez, 2002 .

Heavy Atom Effect in the Photoelectron Spectra of Transition Metal Complexes

R. Gleiter, M. Böhm, 1983 .

Electronic structure and reactivity of propellanes : Photoelectron spectra of thia[4.4.3]propellanes

R. Gleiter, M. Böhm, 1979 .

The Fluctional Behaviour of the P7 Trianion -A Molecular Orbital Study

R. Gleiter, M. Böhm, 1981 .

Size Effects in a Silica-Polystyrene Nanocomposite: Molecular Dynamics and Surface-enhanced Continuum Approaches

P. Steinmann, F. Müller-Plathe, M. Böhm, 2014 .

Hydrogen bonds in ammonium hydrogen‐DL‐malate monohydrate studied by 2H‐NMR, IR, and LCAO‐MO calculations

M. Böhm, A. Weiss, N. Weiden, 1987 .

Common microscopic origin of superconductivity and unusual temperature dependence of the dc electrical conductivity in strongly correlated organic donor–acceptor salts

M. Böhm, 1991 .

Material properties of low-dimensional charge-transfer salts. II. Mode-softening, Peierls transitions and van Hove singularities

M. Böhm, 1991 .

Anharmonic effects on the structural and vibrational properties of the ethyl radical: A path integral Monte Carlo study

M. Böhm, J. Schulte, R. Ramírez, 2003 .

Electronic structure of metallocenes

G. Morgan, R. Gleiter, M. Böhm, 1980 .

On the strength of electron correlations in high-Tc superconducting copper oxides

A. Oleś, M. Böhm, Gerd Bubeck, 1989 .

A Crystal Orbital approach for two‐ and three‐dimensional solids on the basis of CNDO/INDO Hamiltonians. Basis equations

Rafael Ramírez, Michael C. Böhm, M. Böhm, 1988 .

Material properties of low-dimensional charge-transfer salts. I. Charge fluctuations in systems with stronger electronic correlations

A. Staib, M. Böhm, 1991 .

Magnetic Susceptibilities of Low‐Dimensional Organic Donor–Acceptor Salts

M. Böhm, J. Schulte, 1992 .

Exceptional solid‐state properties of organic 2:1 donor–acceptor metals with integral charge transfer

M. Böhm, 1991 .

A comparative theoretical analysis of superconducting organic charge transfer salts and high-Tc cuprates

M. Böhm, 1990 .

The temperature-dependence of the DC electrical conductivity in low-dimensional synthetic metals

M. Böhm, 1991 .

The temperature dependence of the direct current electrical conductivity in quasi‐one‐dimensional organic metals

A. Staib, M. Böhm, 1989 .

Interphase Formation during Curing: Reactive Coarse Grained Molecular Dynamics Simulations

F. Müller-Plathe, F. Leroy, K. Farah, 2011 .

A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation

F. Müller-Plathe, Yu Chen, M. Böhm, 2014 .

Isotope effect in the Mott transition; a prediction on the basis of molecular all-quantum simulations

E. Hernández, M. Böhm, J. Schulte, 2000 .

Electrons and nuclei of C6H6 and C6D6; a combined Feynman path integral – ab initio approach

M. Böhm, J. Schulte, R. Ramírez, 1998 .

A Crystal Orbital (CO) Model for Low-Dimensional Segregated Donor and Acceptor Stacks

M. Böhm, 1984, September 1.

Band structure properties of one-dimensional donor-acceptor model polymers

H. Vogler, M. Böhm, 1983 .

Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions

F. Müller-Plathe, G. Balasubramanian, M. Böhm, 2012 .

Electronic structure and reactivity of propellanes : The stereochemistry of diels-alder- and related cyclo-additions in the series of [4.4.2] and [4.4.3] propellanes; models and interpretations

M. Böhm, Rolf G. Eiter, 1980 .

Energetic and structural properties of different conformations of merocyanine and its protonated forms

G. Balasubramanian, M. Böhm, Rahul Singh, 2015 .

Frontier orbital controlled cycloaddition of 2-azapentalenes

K. Hafner, M. Böhm, H. Klaes, 1980 .

Temperature dependence of coarse-grained potentials for liquid hexane.

Florian Müller-Plathe, F. Müller-Plathe, K. Farah, 2011, Physical chemistry chemical physics : PCCP.

The He(I) photoelectron spectrum of bis(pentadienyl) iron: A comparison with the ferrocene spectrum

R. Gleiter, M. Böhm, R. D. Ernst, 1984 .

On the localization of π-electrons in linear and cyclic hydrocarbons

M. Böhm, Johannes Schütt, 1991 .

Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models

F. Müller-Plathe, J. Singh, M. Böhm, 2016 .

Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations

Michael C. Böhm, Florian Müller-Plathe, Evangelos Voyiatzis, 2011 .

Interface and Interphase Dynamics of Polystyrene Chains near Grafted and Ungrafted Silica Nanoparticles

F. Müller-Plathe, M. Böhm, Tinashe V. M. Ndoro, 2012 .

Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study

F. Müller-Plathe, F. Leroy, M. Böhm, 2012 .

Mechanical behavior and interphase structure in a silica–polystyrene nanocomposite under uniaxial deformation

Florian Müller-Plathe, Mohammad Rahimi, F. Müller-Plathe, 2012, Nanotechnology.

Theory of local magnetic anisotropy in amorphous alloys

C. Elsässer, M. Böhm, E. Brandt, 1988 .

Local magnetic anisotropy and magnetostriction of amorphous ferromagnets

J. Furthmüller, C. Elsässer, M. Böhm, 1990 .

Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase.

F. Müller-Plathe, M. Böhm, E. Riccardi, 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.

Surface-Induced Interphases During Curing Processes Between Bi- and Pentafunctional Components: Reactive Coarse-Grained Molecular Dynamics Simulations

F. Müller-Plathe, K. Farah, M. Böhm, 2012 .

Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs.

F. Müller-Plathe, M. Böhm, Yuichi Masubuchi, 2013, The Journal of chemical physics.

Thermal Energy Transport across the Interface between Phase Change Material n-Heneicosane in Solid and Liquid Phases and Few-Layer Graphene

F. Müller-Plathe, M. Böhm, Vikram Reddy Ardham, 2019, The Journal of Physical Chemistry C.

A Multichain Slip-Spring Dissipative Particle Dynamics Simulation Method for Entangled Polymer Solutions

F. Müller-Plathe, Tadashi Inoue, M. Böhm, 2016 .

Reptation and constraint release dynamics in bidisperse polymer melts.

F. Müller-Plathe, M. Böhm, Yuichi Masubuchi, 2014, The Journal of chemical physics.

New aspects in the theory of ? electron systems on the basis of quantum statistical considerations

M. Böhm, S. Philipp, Johannes Schütt, 1998 .

BaxC60 fullerides: π Electronic peculiarities of the C60 molecule and their consequences for the solid state

Michael C. Böhm, Robert Schlögl, Joachim Schulte, 1997 .

Direct superconducting pairing: a quantum statistical finite-temperature analysis

M. Böhm, J. Schulte, 2005 .

Superconducting first-order pairing: Finite-temperature simulations†

M. Böhm, J. Schulte, 2005 .

Superconducting high-temperature pairing–theoretical considerations on an unusual phenomenon

M. Böhm, J. Schulte, 2004 .

Direct superconducting pairing versus Jahn–Teller distortions; an analysis of a competition

M. Böhm, J. Schulte, 2004 .

A geometric approach to identify cavities in particle systems

Michael C. Böhm, Florian Müller-Plathe, Evangelos Voyiatzis, 2015, Comput. Phys. Commun..

CONVERGENCE BEHAVIOUR OF GREEN'S FUNCTION QUANTUM MONTE CARLO SIMULATIONS OF PI ELECTRON SYSTEMS

M. Böhm, Johannes Schütt, 1997 .

Electronic Properties of Quasi-One-Dimensional Chains at Zero Temperature andT ≠ 0 K

M. Böhm, J. Schulte, 1994 .

Electronic and spin dynamics in one-dimensional chains studied by path-integral quantum Monte Carlo simulations

M. Böhm, J. Schulte, L. Utrera, 1992 .

Many-particle effects in the bond length alternation of alternant hydrocarbons

M. Böhm, Johannes Schütt, 1992 .

Green's function quantum Monte Carlo method in the presence of topological sign problems: π electronic systems

M. Böhm, Johannes Schütt, 1995 .

Electron correlation and Hartree-Fock instabilities in polynuclear bis(π-polyenyl)nickel clusters

M. Böhm, 1982 .

Feynman Path-Integral Quantum Monte-Carlo Simulations of One-Dimensional Chains in the Presence of Attractive Intersite Interactions

M. Böhm, J. Schulte, L. Utrera, 1993 .

An analysis of the zero differential overlap approximation. Towards an improved semiempirical MO method beyond it

M. Böhm, C. Kollmar, 1995 .

Resolution of the sign problem in quantum Monte Carlo simulations of annulenes

Z. Soos, M. Böhm, J. Schulte, 1995 .

The electronic structure of heterotropones. Photoelectron spectra and molecular orbital calculations.

R. Gleiter, M. Böhm, R. Guilard, 1984 .

Strength of electron correlations in different types of chemical bonds

P. Fulde, A. Oleś, M. Böhm, 1987 .

On-site charge-density wave formation in one-dimensional chains investigated by Feynman path-integral quantum Monte Carlo calculations

M. Böhm, J. Schulte, L. Utrera, 1993 .

Analysis of static and dynamic electron and spin properties within the interaction space of the one-dimensional Hubbard chain; a path-integral quantum Monte Carlo approach

M. Böhm, J. Schulte, S. Philipp, 1993 .

Electronic structure of C60: from the molecular to the solid state

Michael C. Böhm, Joachim Schulte, M. Böhm, 1996 .

Electron correlations in hydrocarbon molecules

Michael C. Böhm, Peter Fulde, P. Fulde, 1985 .

Reorganization effects in the photoelectron spectra of transition metal compounds: A Green's function study in the framework of a variable INDO hamiltonian

M. Böhm, 1982 .

The parameter dependence of calculated koopmans'defects in the framework of a model hamiltonian verified in the case of transition metal compounds

M. Böhm, 1982 .

Calculated Koopmans' Defects for Transition Metal Compounds in the Framework of an Effective Semiempirical Hamiltonian: Bis(π-pentadienyl)dinickel

M. Böhm, 1982 .

A simple extension of the external magnasco-perico localization procedure to the virtual MO-Space

M. Böhm, 1981 .

Electrons and nuclei of ethylene isomers; a Feynman path integral – ab initio study

E. Hernández, M. Böhm, J. Schulte, 2001 .

Comparison of the numerical matrix multiplication and quantum Monte Carlo simulations: calculation of spatial delocalization parameters

J. Brickmann, M. Böhm, R. Schmidt, 1997 .

Evaluation of Suitable Mean‐Field (Hartree‐Fock) Representations for Perturbational Studies of Disordered Solids

M. Böhm, 1985 .

Feynman path integral – ab initio study of the isotropic hyperfine coupling constants of the muonium substituted ethyl radical CH2MuCH2

M. Böhm, J. Schulte, R. Ramírez, 2005 .

Nuclear degrees of freedom in calculated isotropic hyperfine coupling constants of the ethyl radical: a Feynman path integral – ab initio study

M. Böhm, J. Schulte, R. Ramírez, 2004 .

The Band Structure of Slipped Bis(glyoximato)nickel(II)

M. Böhm, 1982 .

Adsorption and selective oxidation of H2S on alumina powders: In-situ UV-VIS studies in a differential reactor

R. Schlögl, M. Böhm, J. Melsheimer, 1997 .

The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations

Michael C. Böhm, Mohammad Alaghemandi, Florian Müller-Plathe, 2009, Nanotechnology.

A method for the calculation of improved band gaps in the crystal orbital formalism

Michael C. Böhm, M. Böhm, 1983 .

Time-dependent perturbation theory in transannular π-systems

M. Böhm, 1982 .

Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations.

Mohammad Alaghemandi, Florian Müller-Plathe, F. Müller-Plathe, 2009, The journal of physical chemistry. B.

Thermal rectification in nanosized model systems: A molecular dynamics approach

Michael C. Böhm, Mohammad Alaghemandi, Florian Müller-Plathe, 2010 .

Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics—Crystal orbital analysis

Michael C. Böhm, Joachim Schulte, Florian Müller-Plathe, 2011, J. Comput. Chem..

Electronic structure of barium-doped C 60

Michael C. Böhm, Robert Schlögl, Joachim Schulte, 1997 .

Electronic structure of endohedral SC@C82; an ab initio Hartree-Fock analysis

K. Dinse, M. Böhm, J. Schulte, 1998 .

Conformation Analysis and Absorption Properties of Anthraquinone Dyes—A Quantum-chemical Approach

T. Hanemann, W. Haase, M. Böhm, 1991 .

Pentamethylcyclopentadienyl transition-metal complexes. 7. Electrochemistry of transition-metal .pi.-complexes. 7. Cyclopentadienyl (arene)cobalt cations: preparation, electrochemical reduction, and spectroscopic investigation of the paramagnetic d7 monocations

M. V. Rajasekharan, M. Böhm, B. Fuss, 1984 .

Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations

Mohammad Alaghemandi, Florian Müller-Plathe, F. Müller-Plathe, 2010, Nanotechnology.

Isotope dependence of dispersion forces: a Feynman path integral–ab initio study☆

M. Böhm, J. Schulte, R. Ramírez, 2001 .

Beryllocene, (C5H5)2Be. The He(I) photoelectron spectrum and ab initio molecular orbital calculations

R. Gleiter, M. Böhm, A. Haaland, 1979 .

A comparison of staggered solution schemes for coupled particle–continuum systems modeled with the Arlequin method

P. Steinmann, M. Rahimi, F. Müller-Plathe, 2011, Computational Mechanics.

Robustness of a new molecular dynamics-finite element coupling approach for soft matter systems analyzed by uncertainty quantification.

Jens Lang, Alf Gerisch, Michael C. Böhm, 2015, The Journal of chemical physics.

Physical picture of electron correlations in three-center four-electron bonds

P. Fulde, A. Oleś, M. Böhm, 1989 .

Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study

M. Böhm, J. Schulte, R. Ramírez, 2000 .

Feynman path integral–ab initio investigation of the excited state properties of C2H4

M. Böhm, J. Schulte, R. Ramírez, 2000 .

Analysis of competing bonding parameters. Part 1. The structure of halomethanes (CH4−nXn, n=1–4, X=F, Cl, Br)

Kelling J. Donald, M. Böhm, H. Lindner, 2004 .

On the accuracy of fourier transformations in crystal orbitat approaches

M. Böhm, F. Pfirsch, 1985 .

Molecular orbital-theoretical studies of a dinuclear Fe(II)–Fe(III) complex

W. Haase, M. Böhm, C. Saal, 1999 .

Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

M. Böhm, J. Schulte, R. Ramírez, 2001 .

Nature of the LiC bond in simple organolithium compounds: A transition operator-based MO electronegativity approach

M. Böhm, K. Sen, P. Schmidt, 1984 .

Atomic and global mechanical properties of systems described by the Stillinger–Weber potential

M. Böhm, Evangelos Voyiatzis, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Consistent Evaluation of Long-Range and Short-Range Contributions to the Quasi-Particle Energies of Transition Metal Solids

M. Böhm, 1985, January 1.

Electronic reorganization in the photoelectron spectra of transition metal compounds

M. Böhm, 1983 .

Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis

M. Böhm, E. Spohr, Mohammad Alaghemandi, 2012 .

All-quantum description of molecules: electrons and nuclei of C6H6

M. Böhm, J. Schulte, R. Ramírez, 1997 .

Electronic structure of endohedral Y@C82; an ab initio Hartree-Fock investigation

K. Dinse, M. Böhm, J. Schulte, 1996 .

Thermal conductivity of carbon nanotube-polyamide-6,6 nanocomposites: reverse non-equilibrium molecular dynamics simulations.

F. Müller-Plathe, M. Böhm, Mohammad Alaghemandi, 2011, The Journal of chemical physics.

Quantum Constraints in π Systems: The Role of the Pauli Antisymmetry Principle for π Electronic Properties

M. Böhm, Johannes Schütt, 1997 .

An ab initio Hartree-Fock Investigation of Endohedral Sc@C82

K. Dinse, M. Böhm, J. Schulte, 1998 .

Monte Carlo Simulations of SO2, H2S, and CO2 Adsorption in Charged Single-Walled Carbon Nanotube Arrays

F. Müller-Plathe, Q. Hao, M. Böhm, 2020 .

Feynman path integral - ab initio investigation of the excited-state properties of benzene

M. Böhm, J. Schulte, R. Ramírez, 2002 .

Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain.

P. Steinmann, F. Müller-Plathe, M. Böhm, 2011, The Journal of chemical physics.

Description of alkali-arsenic (antimony) clusters using one-electron extended Hückel energies with two-body repulsions and geometry optimization

M. Böhm, K. Weil, Hartmut Lies, 1994 .

On the planarity of tetracyclo [5.5.1.04,13o10,13] tridecahexaene

R. Gleiter, M. Böhm, P. Schang, 1979 .

A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups

F. Müller-Plathe, M. Böhm, A. Ghanbari, 2011 .

Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations.

I. Puri, F. Leroy, G. Balasubramanian, 2011, Nanoscale.