Kurt Kremer

Q: What Schools Are Affiliated With Kurt Kremer

Kurt Kremer is affiliated with the following schools: University of Mainz, Technical University of Madrid, University of Cologne, Ruhr University Bochum, Eindhoven University of Technology

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According to Wikipedia, Kurt Kremer is a German physicist. Career Kremer studied physics from 1974 to 1980 at the University of Cologne, where he also did his PhD in 1983 under supervision of Kurt Binder. From 1982 to 1984 he was part of the scientific staff at Forschungszentrum Jülich. Following this work he worked as a postdoc at Exxon Research and Engineering Co., Annandale, New Jersey and returned to Jülich after his Habilitation at the University of Mainz in 1988. After several research visits he left the research center when he became director and scientific member of the Max Planck Institute for Polymer Research in Mainz in 1995 .

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Kurt Kremer's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation (1990) (2753)
The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions (1988) (963)
Aggregation and vesiculation of membrane proteins by curvature-mediated interactions (2007) (659)
Rheology and Microscopic Topology of Entangled Polymeric Liquids (2004) (556)
Adsorption of polymer chains at surfaces: Scaling and Monte Carlo analyses (1982) (491)
Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics. (2009) (482)
Phase diagram and dynamics of Yukawa systems (1988) (469)
Multiscale simulation of soft matter: from scale bridging to adaptive resolution. (2008) (412)
Equilibration of long chain polymer melts in computer simulations (2003) (412)
Molecular dynamics simulation of a polymer chain in solution (1993) (399)
Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back (2009) (383)
Versatile Object-Oriented Toolkit for Coarse-Graining Applications. (2009) (382)
Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates (1998) (371)
Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations. (2003) (362)
Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly. (2005) (344)
Tunable generic model for fluid bilayer membranes. (2005) (332)
The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study (1995) (322)
Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives (2000) (312)
Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations (2006) (299)
Monte Carlo simulation of lattice models for macromolecules (1988) (281)
Advanced Computer Simulation Approaches for Soft Matter Sciences III (2005) (280)
Dynamics of polymer solutions and melts. Reptation predictions and scaling of relaxation times (1991) (245)
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining? (2009) (226)
Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics. (2011) (217)
From a melt of rings to chromosome territories: the role of topological constraints in genome folding (2013) (202)
Vectorized link cell Fortran code for molecular dynamics simulations for a large number of particles (1989) (194)
Polymer collapse in miscible good solvents is a generic phenomenon driven by preferential adsorption (2014) (193)
Structure of many arm star polymers: a molecular dynamics simulation (1987) (185)
Identifying the primitive path mesh in entangled polymer liquids (2004) (182)
Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations (2009) (181)
Simulation of Polymer Melts. II. From Coarse-Grained Models Back to Atomistic Description (1998) (175)
Multiscale modeling of soft matter: scaling of dynamics. (2011) (155)
Multiscale simulation of soft matter systems. (2010) (153)
Statistics of polymer rings in the melt: a numerical simulation study (2009) (150)
What is the entanglement length in a polymer melt (1999) (147)
Charge mobility of discotic mesophases: a multiscale quantum and classical study. (2007) (146)
CROSSOVER SCALING IN SEMIDILUTE POLYMER SOLUTIONS : A MONTE CARLO TEST (1991) (145)
Strongly Charged, Flexible Polyelectrolytes in Poor Solvents: Molecular Dynamics Simulations (1998) (142)
Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene (2007) (142)
Rheology of ring polymer melts: from linear contaminants to ring-linear blends. (2011) (140)
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities (2009) (138)
Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. II. Dynamics. (2011) (138)
STRUCTURE AND RELAXATION OF END-LINKED POLYMER NETWORKS (1994) (137)
Coil–Globule–Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir (2013) (133)
Hamiltonian adaptive resolution simulation for molecular liquids. (2012) (132)
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir. (2011) (128)
Collapse transition and crossover scaling for self-avoiding walks on the diamond lattice (1982) (128)
Efficient continuum model for simulating polymer blends and copolymers (1996) (121)
The Structure and Conformation of Amphiphilic Membranes (1992) (113)
Static and dynamic properties of two-dimensional polymer melts (1990) (111)
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat. (2007) (111)
Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate. (2006) (110)
From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures (1998) (109)
Adaptive resolution simulation of liquid water (2006) (105)
Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids. (2006) (105)
Concurrent triple-scale simulation of molecular liquids. (2008) (104)
Automated parametrization of the coarse-grained Martini force field for small organic molecules. (2015) (101)
Polymers near metal surfaces: selective adsorption and global conformations. (2002) (101)
ESPResSo++: A modern multiscale simulation package for soft matter systems (2013) (99)
Statistics and Dynamics of Symmetric Diblock Copolymers: A Meolecular Dynamics Study (1999) (99)
Self-avoiding-walks (SAW's) on diluted lattices, a Monte Carlo analysis (1981) (97)
Bilayer order in a polycarbazole-conjugated polymer (2012) (97)
Computational Soft Matter: from Synthetic Polymers to Proteins ; NIC Winter School, 29 February - 6 March 2004, Gustav-Stresemann-Institut, Bonn, Germany - Poster Abstracts (2004) (96)
Multiscale Problems in Polymer Science: Simulation Approaches (2001) (96)
Swelling of polyelectrolyte networks. (2005) (95)
Dynamics of polymer chains confined into tubes: Scaling theory and Monte Carlo simulations (1984) (95)
Coupling different levels of resolution in molecular simulations. (2009) (94)
Combined Coarse-Grained and Atomistic Simulation of Liquid Bisphenol A-Polycarbonate: Liquid Packing and Intramolecular Structure (2003) (93)
Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT] (2013) (90)
A generic computer model for amphiphilic systems (2001) (87)
Computer Simulations of Soft Matter: Linking the Scales (2014) (86)
Static and dynamic properties of large polymer melts in equilibrium. (2016) (85)
Effects of stereochemistry and copolymerization on the LCST of PNIPAm. (2017) (85)
Relaxation of self-entangled many-arm star polymers (1989) (84)
A comparison between integral equation theory and molecular dynamics simulations of dense, flexible polymer liquids (1989) (82)
Multiscale simulation in polymer science (2002) (81)
A macromolecule in a solvent: adaptive resolution molecular dynamics simulation. (2007) (80)
Universal shape properties of open and closed polymer chains: renormalization group analysis and Monte Carlo experiments (1992) (77)
Vectorized version of the bond fluctuation method for lattice polymers (1990) (74)
Thermodynamic properties of star polymers: good solvents (1989) (74)
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations (2005) (74)
Structure of polyelectrolytes in poor solvent (2002) (73)
Predicting polymer dynamics at multiple length and time scales (2009) (73)
Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water. (2009) (73)
Glass transition of polymer melts : a two-dimensional Monte Carlo study in the framework of the bond fluctuation method (1992) (72)
Modeling diffusive dynamics in adaptive resolution simulation of liquid water. (2007) (70)
Structure-property correlation of polymers, a Monte Carlo approach (1991) (69)
Classical simulations from the atomistic to the mesoscale and back: coarse graining an liquid crystal. (2008) (67)
Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy. (2014) (67)
Corrections to scaling in the hydrodynamic properties of dilute polymer solutions (2002) (66)
Strongly Charged Flexible Polyelectrolytes in Poor Solvents - from Stable Spheres to Necklace Chains (2000) (64)
Comparison of a hydrogel model to the Poisson-Boltzmann cell model. (2009) (64)
Small Activity Differences Drive Phase Separation in Active-Passive Polymer Mixtures. (2017) (64)
Statics and dynamics of polymeric melts: a numerical analysis (1983) (63)
Statistical properties of random cross-linked rubbers (1990) (63)
Derivation of coarse grained models for multiscale simulation of liquid crystalline phase transitions. (2012) (62)
Simulation Studies for Liquid Phenol: Properties Evaluated and Tested over a Range of Temperatures (1998) (61)
Fluorescence Correlation Spectroscopy Study of Molecular Probe Diffusion in Polymer Melts (2009) (60)
Communication: On the locality of hydrogen bond networks at hydrophobic interfaces. (2010) (59)
Scaling in polyelectrolyte networks (2004) (59)
Monte carlo adaptive resolution simulation of multicomponent molecular liquids. (2013) (58)
Temperature and Pressure Dependence of Polystyrene Dynamics through Molecular Dynamics Simulations and Experiments (2011) (57)
Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives. (2006) (56)
Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS. (2012) (56)
Relating side chain organization of PNIPAm with its conformation in aqueous methanol. (2016) (56)
Direct Equilibration and Characterization of Polymer Melts for Computer Simulations (2015) (55)
Stress–strain relation of entangled polymer networks (1999) (55)
Computer simulations for macromolecular science (2003) (55)
Fluctuating soft-sphere approach to coarse-graining of polymer models (2010) (54)
Ethylbenzene Diffusion in Polystyrene: United Atom Atomistic/ Coarse Grained Simulations and Experiments (2007) (53)
Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water. (2005) (53)
Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations. (2016) (52)
Dual-resolution coarse-grained simulation of the bisphenol-A-polycarbonate/nickel interface. (2003) (52)
Spatial correlations in polycarbonates: Neutron scattering and simulation (1999) (52)
Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility. (2008) (52)
Co-non-solvency: mean-field polymer theory does not describe polymer collapse transition in a mixture of two competing good solvents. (2015) (51)
Adaptive molecular resolution via a continuous change of the phase space dimensionality. (2006) (51)
Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors (2013) (50)
Hierarchical modeling of polymer permeation (2009) (49)
Polyelectrolyte multilayering on a charged sphere (2002) (49)
A NEW MECHANISM FOR PENETRANT DIFFUSION IN AMORPHOUS POLYMERS : MOLECULAR DYNAMICS SIMULATIONS OF PHENOL DIFFUSION IN BISPHENOL-A-POLYCARBONATE (1999) (48)
Strong electrostatic interactions in spherical colloidal systems. (2001) (47)
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. (2011) (47)
BPA-PC on a Ni111 surface: the interplay between adsorption energy and conformational entropy for different chain-end modifications. (2004) (46)
Threading of Unconcatenated Ring Polymers at High Concentrations: Double-Folded vs Time-Equilibrated Structures (2019) (46)
Kinetics of End Crosslinking in Dense Polymer Melts (1992) (45)
The persistence length of polyelectrolyte chains (1996) (45)
The Swelling Behavior of Charged Hydrogels (2006) (45)
Hydrogels in Poor Solvents: A Molecular Dynamics Study (2011) (45)
Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals. (2007) (45)
Smart Responsive Polymers: Fundamentals and Design Principles (2020) (45)
Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties. (2015) (44)
Statistical mechanics of Hamiltonian adaptive resolution simulations. (2014) (44)
Test of the Foundations of Classical Rubber Elasticity (1995) (44)
Nuclear Quantum Effects in Water: A Multiscale Study. (2014) (43)
Statistical properties of biased sampling methods for long polymer chains (1988) (43)
The Effect of Bond Length on the Structure of Dense Bead-Spring Polymer Melts (2001) (41)
Active topological glass (2020) (41)
Monte Carlo series analysis of irreversible self-avoiding walks. I. The indefinitely-growing self-avoiding walk (IGSAW) (1985) (39)
Monte Carlo renormalization of hard sphere polymer chains in two to five dimensions (1981) (39)
Fractional dimensions of phase space variables: a tool for varying the degrees of freedom of a system in a multiscale treatment (2007) (39)
Like-charge colloid-polyelectrolyte complexation (2002) (38)
Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation. (2012) (38)
Persistence length of weakly charged polyelectrolytes with variable intrinsic stiffness (1997) (38)
Polyelectrolyte adsorption and multilayering on charged colloidal particles (2004) (38)
Shear-induced undulation of smectic-$\mathsf{A}$: Molecular dynamics simulations vs. analytical theory (2004) (38)
Poor-solvent polyelectrolytes (2003) (38)
Form factor of salt-free linear polyelectrolytes (1993) (37)
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations (2014) (37)
Depleted depletion drives polymer swelling in poor solvent mixtures (2016) (37)
Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions. (2008) (37)
Structure–charge mobility relation for hexabenzocoronene derivatives (2008) (36)
Structure-based coarse-graining in liquid slabs. (2012) (36)
Thermal fluctuations in a lamellar phase of a binary amphiphile–solvent mixture: A molecular-dynamics study (2003) (36)
Poly(N-isopropylacrylamide) Microgels under Alcoholic Intoxication: When a LCST Polymer Shows Swelling with Increasing Temperature. (2017) (36)
Simulations for structural and dynamic properties of dense polymer systems (1992) (35)
Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation (2009) (35)
Molecular dynamics (MD) simulations for polymers (1990) (35)
Statistical mechanics of double-stranded semiflexible polymers (1997) (35)
Advanced Computer Simulation (2005) (35)
Simulation of Polymer Melts: From Spherical to Ellipsoidal Beads (2001) (35)
Statistical Physics Problems in Adaptive Resolution Computer Simulations of Complex Fluids (2011) (34)
Erratum: Dynamics of entangled polymer melts: A molecular‐dynamics simulation [J. Chem. Phys. 92, 5057 (1990)] (1991) (34)
Effect of colloidal charge discretization in the primitive model (2000) (33)
Research Update: Computational materials discovery in soft matter (2016) (33)
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. (2017) (32)
Nonequilibrium molecular dynamics simulation of shear-induced alignment of amphiphilic model systems. (2002) (32)
Effect of mesoscale ordering on the density of States of polymeric semiconductors. (2015) (32)
Engineering Proteins at Interfaces: From Complementary Characterization to Material Surfaces with Designed Functions (2018) (31)
Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function (2009) (31)
Fluctuations and Stiffness of Double-Stranded Polymers: Railway-Track Model (1995) (30)
Nonlinear Shear Rheology of Entangled Polymer Rings (2021) (30)
Dynamic heterogeneity in fully miscible blends of polystyrene with oligostyrene. (2013) (30)
Entangled polymer systems (2005) (30)
Defects and defect engineering in Soft Matter. (2020) (29)
Effects of excluded volume and bond length on the dynamics of dense bead-spring polymer melts (2002) (29)
Comment on "Adaptive multiscale molecular dynamics of macromolecular fluids". (2011) (29)
A Distributed Computing Center Software for the Efficient Use of Parallel Computer Systems (1994) (29)
Kinetics and relaxation of end crosslinked polymer networks (1993) (29)
A fast grid search algorithm for molecular dynamics simulations with short-range interactions (1994) (29)
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information. (2016) (29)
Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables (2012) (28)
Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT (2019) (28)
A multi‐resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand‐binding site (2016) (27)
Structure of Salt-free Linear Polyelectrolytes in the Debye-Hückel Approximation (1996) (27)
A New Coarse Grained Particle‐To‐Mesh Scheme for Modeling Soft Matter (2013) (27)
The growing self avoiding walk (1984) (27)
Ground state of two unlike charged colloids: An analogy with ionic bonding (2000) (27)
Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids. (2018) (26)
Molecular dynamics simulation of the phase behavior of lamellar amphiphilic model systems (2003) (26)
Solvated poly-(phenylene vinylene) derivatives: conformational structure and aggregation behavior†‡ (2010) (26)
Monte-carlo method for simulations of ring polymers in the melt. (2009) (26)
Hierarchical modelling of polystyrene melts: from soft blobs to atomistic resolution. (2018) (26)
Multi-scale modelling of polymers: Perspectives for food materials (2006) (25)
Glassy states of adsorbed flexible polymers and spread polymer monolayers (1986) (25)
FAIR data enabling new horizons for materials research (2022) (25)
Amphiphilic lamellar model systems under dilation and compression: Molecular dynamics study (2003) (25)
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation (2018) (25)
Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol? (2015) (25)
Dynamics of supercooled liquids interacting with a repulsive Yukawa potential (1987) (25)
Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse‐grained models (2012) (25)
Adaptive resolution simulation of salt solutions (2013) (24)
Comparison of two coarse-grained models of cis-polyisoprene with and without pressure correction (2017) (24)
Functional Macromolecular Systems: Kinetic Pathways to Obtain Tailored Structures (2018) (23)
A unified framework for force-based and energy-based adaptive resolution simulations (2014) (23)
Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions. (2016) (23)
Residual 3-Body Interactions of a θ-Polymer: Star Polymers (1988) (23)
Self-avoiding walks on randomly diluted lattices (1984) (22)
Adsorption of a self-avoiding walk, a real space renormalisation group study of d=2,3 (1983) (21)
Elastic Properties of Polymer Networks (1996) (21)
Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings (2013) (21)
Computational Studies of Biomembrane Systems: Theoretical Considerations, Simulation Models, and Applications (2014) (21)
Primitive Path Analysis and Stress Distribution in Highly Strained Macromolecules (2017) (21)
Dynamics of model networks : the role of the melt entanglement length (1993) (21)
A Monte Carlo simulation of polymer-polymer interdiffusion (1990) (21)
Computer Simulations in Soft Matter Science (2000) (20)
Communication: One size fits all: Equilibrating chemically different polymer liquids through universal long-wavelength description. (2015) (20)
Simulation approaches to soft matter: Generic statistical properties vs. chemical details (2008) (20)
Interphase of a Polymer at a Solid Interface (2014) (20)
Monte Carlo series analysis of irreversible self-avoiding walks. II: The growing self-avoiding walk (1986) (19)
C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids. (2016) (19)
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. (2016) (19)
Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method (2018) (19)
Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues. (2017) (19)
Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane. (2017) (19)
Adhesion of Polycarbonate Blends on a Nickel Surface (2005) (18)
Structure-Based Coarse- and Fine-Graining in Soft Matter Simulations (2008) (18)
Scheduling a metacomputer by an implicit voting system (1994) (18)
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach. (2012) (18)
Lamellar block copolymers: Diffusion and reduction of entanglement effects (1998) (18)
Conformation of a polyelectrolyte complexed to a like-charged colloid. (2001) (18)
Cross-linking of micelles by gemini surfactants (1999) (17)
Macromol. Theory Simul. 1/2010 (2010) (17)
A coarse-grained polymer model for studying the glass transition. (2018) (17)
Interfacial Properties of Active-Passive Polymer Mixtures (2018) (17)
Structural properties of randomly crosslinked polymer networks (1992) (17)
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water–Ethanol and Water–Urea Mixtures? (2020) (16)
Orientational order in lipid monolayers: A one‐dimensional model (1990) (16)
Critical exponents and scaling functions of a self‐avoiding walk interacting with a defect plane (1985) (16)
Detailed analysis of Rouse mode and dynamic scattering function of highly entangled polymer melts in equilibrium (2017) (16)
Dynamics of entangled flexible polymers. Monte Carlo simulations and their interpretation (1983) (16)
Clustering of Entanglement Points in Highly Strained Polymer Melts (2019) (16)
Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations. (2016) (16)
Dynamic surface decoupling in a sheared polymer melt (2005) (16)
Development of Entanglements in a Fully Disentangled Polymer Melt (2010) (15)
Single-chain collapse as a first-order transition: model for PEO in water (1996) (15)
Coarse‐grained modelling of polypyrrole morphologies (2008) (15)
Conformations and solution structure of polyelectrolytes in poor solvent (2004) (15)
Sequence transferable coarse-grained model of amphiphilic copolymers. (2017) (15)
Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility. (2013) (15)
Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations (2018) (15)
Glass Transition of Disentangled and Entangled Polymer Melts: Single-Chain-Nanoparticles Approach (2020) (14)
Adaptive resolution simulation of oligonucleotides. (2016) (14)
From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics. (2017) (14)
Equilibrium interaction of solid surfaces across a polymer melt. (2004) (14)
Enhanced Crystal Growth in Binary Lennard-Jones Mixtures. (2017) (13)
Dynamics of polymer solutions and melts (1992) (13)
MOLECULAR DYNAMICS SIMULATIONS OF POLYMER SYSTEMS (1998) (13)
Columnar mesophases of hexabenzocoronene derivatives (2008) (12)
Modeling Soft Matter (2005) (12)
Precision Anisotropic Brush Polymers by Sequence Controlled Chemistry (2019) (12)
Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation. (2006) (12)
Multiscale modeling of polymers on a surface: From ab initio density functional calculations of molecular adsorption to large-scale properties (2005) (12)
CRITICAL PROPERTIES OF CROSSLINKED POLYMER MELTS (1990) (12)
Computer simulation methods for polymer physics (1996) (12)
Shear-induced Undulation of Smectic-A: Molecular Dynamics Simulations vs. Analytical Theory (2012) (11)
Flow boundary conditions for chain-end adsorbing polymer blends. (2005) (11)
Collapse in two good solvents, swelling in two poor solvents: defying the laws of polymer solubility? (2018) (11)
Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations (2020) (11)
Specific interaction of polymers with surface defects: structure formation of polycarbonate on nickel (2005) (10)
Ink Formulation for Printed Organic Electronics: Investigating Effects of Aggregation on Structure and Rheology of Functional Inks Based on Conjugated Polymers in Mixed Solvents (2020) (10)
Charge inversion in colloidal systems (2002) (10)
A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion (2011) (10)
Adsorption of a Theta Polymer: Competition Between Mean-Field and Multicritical Behaviour (1987) (10)
Reply to the 'Comment on "Relating side chain organization of PNIPAm with its conformation in aqueous methanol"' by N. van der Vegt and F. Rodriguez-Ropero, Soft Matter, 2017, 13, DOI: 10.1039/C6SM02139E. (2017) (10)
Computer Simulations of the “Hairy Rod” Model (2005) (10)
Computer Simulation of Polymers (1993) (10)
Monte Carlo simulation of DNA electrophoresis (1989) (10)
Chain Retraction in Highly Entangled Stretched Polymer Melts. (2018) (10)
Numerical studies of polymer networks and gels (1998) (10)
From adaptive resolution to molecular dynamics of open systems (2021) (10)
A composition transferable and time-scale consistent coarse-grained model for cis-polyisoprene and vinyl-polybutadiene oligomeric blends (2020) (9)
Reply to the Comment by A. Wischnewski and D. Richter on (2000) (9)
Molecular dynamics simulations of colloids: Supercooled Yukawa systems (1990) (9)
Multi-dimensional theory of heteromolecular nucleation and condensation (1978) (9)
Evidence for the time-temperature superposition principle from Monte-Carlo simulations of the glass transition in two-dimensional polymer melts (1992) (8)
Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes. (2017) (8)
Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations (2018) (8)
Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model (2020) (8)
Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales. (2017) (8)
Synthesis of Peptide-Functionalized Poly(bis-sulfone) Copolymers Regulating HIV-1 Entry and Cancer Stem Cell Migration. (2017) (7)
Kinetics of the shear-induced isotropic-to-lamellar transition of an amphiphilic model system: a nonequilibrium molecular dynamics simulation study. (2007) (7)
Soft and Smart: Co-nonsolvency-Based Design of Multiresponsive Copolymers (2019) (7)
Emergence of active topological glass through directed chain dynamics and nonequilibrium phase segregation (2020) (7)
Polymer cyclization for the emergence of hierarchical nanostructures (2021) (7)
Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations. (2019) (7)
Melts of nonconcatenated rings in spherical confinement. (2020) (7)
Protein-Backbone Thermodynamics across the Membrane Interface. (2016) (7)
Atomistic force field and electronic properties of carbazole: from monomer to macrocycle (2008) (7)
Relative resolution: A hybrid formalism for fluid mixtures. (2015) (7)
Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces (2002) (7)
Ligand‐protein interactions in lysozyme investigated through a dual‐resolution model (2020) (6)
Simulation studies of soft matter: generic statistical properties and chemical details (2008) (6)
Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method (2021) (6)
Moving Defects in Entangled Polymers (1983) (6)
Freezing point depression in model Lennard-Jones solutions (2015) (6)
Computer simulations in polymer physics (1995) (6)
Derivation of coarse-grained simulation models of chlorophyll molecules in lipid bilayers for applications in light harvesting systems. (2015) (6)
Efficient equilibration of confined and free-standing films of highly entangled polymer melts. (2020) (6)
Monte Carlo and molecular dynamics simulations of polymers (1991) (6)
How does poly(N-isopropylacrylamide) trigger phase separation in aqueous alcohol? (2017) (6)
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations. (2019) (5)
Equilibrating high-molecular-weight symmetric and miscible polymer blends with hierarchical back-mapping (2018) (5)
Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators (2021) (5)
Institute for Computing Statistical Mechanics of Protein Folding : Some Outstanding Problems (5)
Microscopic reweighting for nonequilibrium steady-state dynamics. (2019) (5)
Viscoelasticity Atomistic Models Statistical Chemistry (2000) (5)
Active Topological Glass Confined within a Spherical Cavity (2021) (5)
Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences. (2019) (5)
Time–temperature and time–density superposition in the simulation of rheological properties of polymers (1999) (5)
Systematic comparison of model polymer nanocomposite mechanics (2016) (5)
Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency. (2018) (4)
Entangled Polymers: From Universal Aspects to Structure Property Relations (2004) (4)
Response to "Comment on 'Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics"' [J. Chem. Phys. 139, 217101 (2013)]. (2013) (4)
Polymer dynamics: long time simulations and topological constraints (2006) (4)
Free-energy landscape of polymer-crystal polymorphism. (2020) (4)
Dynamical properties across different coarse-grained models for ionic liquids (2021) (4)
Chain packing in polycarbonate glasses. (2010) (4)
Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants (2021) (4)
A direct real-space renormalisation calculation of the exponent gamma for self-avoiding walks (1984) (4)
Computer simulation of the glass transition of polymer melts (1993) (3)
Engineering von Proteinen an Oberflächen: Von komplementärer Charakterisierung zu Materialoberflächen mit maßgeschneiderten Funktionen (2018) (3)
Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths (2019) (3)
Computer simulations for polymer solutions (1993) (3)
Proline Isomerization Regulates the Phase Behavior of Elastin-Like Polypeptides in Water (2021) (3)
Polyelektrolyte: Grundlegende Probleme bei der Beschreibung weitverbreiteter Substanzen (1998) (3)
Forschung und wissenschaftliches Rechnen : Beiträge zum Heinz-Billing-Preis 2003 (2004) (3)
Reply to Comment on “Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function” (2010) (3)
Self-diffusion in polymer solutions using the bond-fluctuation MC-algorithm (1991) (3)
Entanglement effects in model polymer networks (1995) (3)
Molecular Dynamics Simulations of Charged Polymer Chains from Dilute to Semidilute Concentrations (1993) (2)
Rational design of the shape and periphery of discotics: a synthetic way towards high charge carrier mobilities (2009) (2)
The Structure and Conformation of Amphiphilic Membranes: Overview (1992) (2)
Novel Simulation Approaches for Polymeric and Soft Matter Systems (2011) (2)
Self-Assembling Amphiphilic Systems: a Monte Carlo Study (2000) (2)
Computer Simulations of Complex Polymer Systems (1990) (2)
Topology effects in model polymer networks (1999) (2)
Supercomputing in Polymer Research (Invited Paper) (1994) (2)
Multi-Scale Modeling in Materials Science and Engineering (2010) (2)
Multiscale Aspects of Polymer Simulations (2004) (2)
Structure and dynamics of yukawa systems (1993) (2)
Adaptive Resolution in Molecular Dynamics Simulations (2007) (2)
Soft Matter, Fundamentals and Coarse Graining Strategies (2009) (2)
Computer simulations of charged systems (2002) (2)
Polyelectrolytes in Solution - Recent Computer Simulations (1998) (2)
Erratum: "A coarse-grained polymer model for studying the glass transition" [J. Chem. Phys. 150, 091101 (2019)]. (2019) (2)
Modeling of Polymer Networks (2001) (2)
Characterization of Coarse-Grained Helix-Coil Transition Kinetics using Markov State Models (2017) (1)
Strathprints Institutional Repository (2013) (1)
Quantitative Study of Polymer Dynamics Through Hierarchical Multi-scale Dynamic Simulations (2008) (1)
25 years of Macromolecular Theory and Simulations (2016) (1)
Modelling of Orientational Ordering in Lipid Monolayers (1993) (1)
Multiscale Problems in Polymer Simulations (2001) (1)
Mesoscopic Modeling of a Highly-Ordered Sanidic Polymer Mesophase and Comparison With Experimental Data (2022) (1)
Monte Carlo Simulation of Dense and Branched Polymers: The Bond Fluctuation Method (1988) (1)
Relative resolution: Multipole approximation at appropriate distances (2018) (1)
Polymer Cyclization as a General Strategy for the Emergence of Hierarchical Nanostructures (2020) (1)
Polyelectrolyte Multilayering in Spherical Geometry (2002) (1)
DNA electrophoresis: a Monte Carlo simulation (1988) (1)
Reply to the 'Comment on "Relating side chain organization of PNIPAm with its conformation in aqueous methanol"' by A. Pica and G. Graziano, Soft Matter, 2017, 13, DOI: 10.1039/C7SM01065F. (2017) (1)
Virtual Screening for Organic Solar Cells and Light Emitting Diodes (2022) (1)
Multiscale strategy for fast equilibration of long polymer melts: Coarse-graining and sequential backmapping (2013) (1)
A pr 2 00 1 Strong electrostatic interactions in spherical colloidal systems (2016) (0)
Influence of oxygen on deuterium retention and release in self-damaged tungsten (2019) (0)
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers (2023) (0)
Abstract Submitted for the MAR14 Meeting of The American Physical Society Frank elastic constants in LC mesophases of polymeric semiconductors1 (2014) (0)
Dynamics of entangled polymer melts in two and three dimensions (2007) (0)
John von Neumann Institute for Computing Efficient Methods for Long Range Interactions in Periodic Geometries Plus One Application (2004) (0)
Hierarchical Modelling of High-Molecular Weight Polymer Melts: From Soft Blobs to Microscopic Description (2016) (0)
Bilayer order in a polycarbazole-conjugated (2012) (0)
Thermodynamics of polymer nematics described with a worm-like chain model: particle-based simulations and SCF theory calculations (2016) (0)
Relaxation behavior of crosslinked polymer melts (2008) (0)
Erratum: “Efficient equilibration of confined and free-standing films of highly entangled polymer melts” [J. Chem. Phys. 153, 144902 (2020)] (2022) (0)
Editorial: Recent advances in computational modelling of biomolecular complexes (2023) (0)
Solvation free energies of aqueous mixtures in a ``truly" open boundary simulation (2013) (0)
A Soft Coarse-Grained Model for Multicomponent Polymer Solutions (2018) (0)
Coil-globule transition of macromolecules in mixed solvent: A semi-grand canonical molecular dynamics approach (2014) (0)
Polymer / Solid Interfaces Through Multi-scale Simulations (2009) (0)
Direct Numerical Evaluation of Plateau Modulus of Entangled Polymer Melts via Multi-Scale Molecular Dynamics(MD) (2009) (0)
Depleting depletion: Polymer swelling in poor solvent mixtures (2016) (0)
Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations (2015) (0)
Spatially Dependent Thermodynamic Integration: A Method to Compute Chemical Potentials of Dense Fluids and Concentrated Liquid Mixtures (2018) (0)
Computer Simulations of Dense Computers (2000) (0)
Polymer Physics Prize Talk: Topological Constraints Matter -- or Back to the Origin (2011) (0)
Structure formation of toluene around C60: Application of the Adaptive Resolution Scheme (2012) (0)
Polystryene films confined between gold surfaces (2012) (0)
Chain Diffusion in Lamellar Block Copolymers (1997) (0)
IRREVERSIBLE SELF AVOIDING WALKS (1984) (0)
A Hamiltonian theory of adaptive resolution simulations of classi- cal and quantum models of nuclei KARSTEN KREIS 1 , DAVIDE DONADIO, (2014) (0)
Charge mobility of discotic mesophases of hexabenzocoronene derivatives: a multiscale quantum/classical study of the effects of side chain substitution (2007) (0)
Entanglement effects revisited. (2002) (0)
Adaptive resolution simulations for soft matter: Applications and new developments (2013) (0)
1 A Design Tool for Modeling Asynchronous Dynamic Logic (2007) (0)
Erratum: "Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties" [J. Chem. Phys. 142, 195101 (2015)]. (2017) (0)
Diffusion of Particles in the Melt of Polymeric Rings and Diffusion of Proteins in the Cell Nucleus (2012) (0)
Improving the kinetics from molecular simulations using biased Markov state models (2016) (0)
Non-Debye Screening in Polyelectrolyte Solutions (1994) (0)
Simulations of Polymers in Confined Geometries (1991) (0)
Soft Matter/Polymer Simulations and Bridging Scales: Overview (2020) (0)
Topologically constrained polymer collapse (2008) (0)
Charge mobility of discotic mesophases of polyaromatic hydrocarbons: a multiscale quantum/classical study (2008) (0)
Ethylbenzene Diffusion in Polystyrene: Atomistic/Coarse Grained Simulations and Experiments (2007) (0)
Computer Modeling of Charged Polymers (2001) (0)
Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations (2018) (0)
Efficient tunable generic model for self-assembling fluid bilayer membranes (2005) (0)
Depleted depletion drives polymer swelling in poor solvent mixtures (2017) (0)
Crystal Growth in Lennard-Jones Mixtures: A Model System to Study Generic Effects in Biomineralization Processes (2016) (0)
Stabilizing $\alpha-$helicity of polypeptide in aqueous urea: Dipole orientation or hydrogen bonding? (2022) (0)
Polyelectrolyte Simulations: The Formation of Bundles (1999) (0)
The Puzzle of Smart Polymers in Miscible Solvent Mixtures (2018) (0)
Effect of linear contaminants on the dynamics and rheology of ring polymer melts (2011) (0)
Co-non-solvency: Depletion forces or preferential adsorption? (2016) (0)
Chain length and amino acid composition dependence of coil-globule transition in intrinsically disordered proteins. (2023) (0)
Kirkwood-Buff analysis of liquid mixtures in AdResS: Towards an open boundary simulation scheme (2012) (0)
Dynamics of Polystylen (PS) Melts: Multi-Scale Molecular Dynamic(MD) Approach (2009) (0)
Monte Carlo Simulation of Star Polymers (1989) (0)
Frank elastic constants in LC mesophases of polymeric semiconductors (2014) (0)
Scalable and fast concurrent multiscale molecular simulation with predictive parallelization scheme (2017) (0)
Making coarse grained polymer simulations quantitatively predictive for statics and dynamics (2010) (0)
Werkstoffe nach Wunsch? Trotz erster Erfolge der Multiskalensimulation ist es bis zum "Materialdesign per Computer" noch ein weiter Weg (2004) (0)
Happy Birthday, Macromolecular Theory and Simulations! (2011) (0)
Polymerschmelzen und Netzwerke (1997) (0)
Stretch out with some polymers (1997) (0)
A DISCUSSION MEETING ON “RECENT ADVANCES IN MOLECULAR SIMULATIONS” (2018) (0)
Van't Hoff prize for Mischa Bonn (2019) (0)
John von Neumann Institute for Computing Liquid Crystal Systems (2004) (0)
Computer Simulations of Dense Polymers (2019) (0)
How random are knots in polymers ? (2016) (0)
Detailed analysis of Rouse mode and dynamic scattering function of highly entangled polymer melts in equilibrium (2017) (0)
High-Throughput Thermodynamics of Drug-Membrane Interactions from Multiscale Simulations (2017) (0)
Smart polymers in miscible solvent mixtures in bulk and at interfaces (2019) (0)
Computer Simulations for Polymer Dynamics (1991) (0)
Co (non) solvency or the puzzle of polymer properties in mixed good or poor solvents (2017) (0)
A Hamiltonian theory of adaptive resolution simulations of classical and quantum models of nuclei (2015) (0)
How does a polymer swell in poor solvent mixtures (2017) (0)
Polymers - Soft Matter Introduction (2006) (0)
Multiscale Simulations of Polymers Close to (Metal) Surfaces (2004) (0)
Effects of oxide layers on deuterium uptake, retention and release in self-damaged tungsten (2019) (0)
Entanglement Concept Revisited (2004) (0)
Self-avoiding random walks and the two-dimensional localization theorem (2006) (0)
Multiscale materials design : from electrons to structures and properties (2010) (0)
Adaptive Resolution Simulations: Applications and New Developments towards Open Systems MD (2013) (0)
Equilibrium properties in the thermodynamic limit from small-sized molecular dynamics simulations (2017) (0)
Studying polymer films deposited on solid surfaces using generic microscopic and mesoscopic soft models (2017) (0)
What can we Learn from Molecular Dynamics Simulations of Macromolecular Liquids (1989) (0)
Coarse-graining using the relative entropy and simplex-based optimization methods in VOTCA (2014) (0)
Cover Picture: Macromol. Symp. 237/2006 (2006) (0)
Dynamics of Dense Polymers: A Molecular Dynamics Approach (1988) (0)
The Effects of Proline Isomerization on the Solvation Behavior of Elastin-Like Polypeptides in Water-Ethanol Mixtures. (2022) (0)
Coarse grained polystyrene simulations: Static and dynamic properties (2011) (0)
Werkstoffe nach Wunsch (2004) (0)
Macromol. Chem. Phys. 2/2013 (2013) (0)
Using Topological Constraints to Modify Polymer Materials (2020) (0)
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations (2015) (0)
Macromol. Theory Simul. 8/2011 (2011) (0)
Comment on “Monte Carlo Simulations on Polymer Network Deformation” (1999) (0)
Soft, smart multi-responsive materials: What can we learn from computer simulations? (2018) (0)
John von Neumann Institute for Computing Computer Modeling of Charged Polymers (0)
From Microscopic to Semi-Macroscopic Modeling of Polymers (2000) (0)
Entanglements in strongly strained high molecular weight polymer melts (2019) (0)
Efficient tunable generic model for fluid bilayer membranes (2019) (0)
Insights into Molecular Recognition: Multi-Resolution Simulations of Proteins and their Hydration Shells to Capture both Global Fluctuations and Chemical Detail (2018) (0)
Macromol. Rapid Commun. 11/2015 (2015) (0)
A molecular dynamics study of the failure modes of a glassy polymer (2017) (0)
Free Standing Dry and Stable Nanoporous Polymer Films Made through Mechanical Deformation. (2023) (0)
From classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms (2015) (0)
Unconcatenated ring polymer melts: Molecular dynamics study of the static and dynamic properties (2010) (0)
Hierarchical Modelling of Entangled Polymer Melts: Structure and Rheology (2018) (0)
Design principle of multi-responsive smart copolymers (2019) (0)
John von Neumann Institute for Computing Mechanical Functions of Proteins (2004) (0)
Soft Matter / Polymer Simulations and Bridging Scales: Overview (2018) (0)
H-AdResS: A Hamiltonian method for adaptive resolution simulations (2013) (0)
Data-driven identification and analysis of the glass transition in polymer melts (2022) (0)
Polymers - Soft Matter (2004) (0)
Rapid heterogeneous molecular simulation in time and space with parsemonious domain decomposition scheme (2018) (0)
The Massively Parallel Computer System of the DFG Priority Research Programme “Flow Simulation on Supercomputers” at RWTH Aachen (1995) (0)
Yukawa Systems: Model for Colloidal Glasses (1989) (0)
Engineering Surface Amphiphilicity of Polymer Nanostructures (2021) (0)
Harmonics in the stress response of a WCA-Lennard-Jones liquid under oscillatory elongational flow (2000) (0)
Block Copolymers, Diffusion of (2001) (0)
Comparison of a Microgel Simulation to Poisson-Boltzmann Theory ∗ (2009) (0)
This paper is published as part of Faraday Discussions volume 144: Multiscale Modelling of Soft Matter (2010) (0)
Coarse grained simulation of polycarbonates (1999) (0)
Improved Kinetics of Molecular Simulations using Biased Markov State Models (2016) (0)
Charge transport in conjugated polymers: a multiscale picture (2009) (0)
The structure and conformation of amphiphilic membranes : proceedings of the International Workshop on Amphiphilic Membranes, Jülich, Germany, September 16-18, 1991 (1992) (0)

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