S. Toxvaerd

发表

Comment on: Reversible multiple time scale molecular dynamics

S. Toxvaerd, 1993 .

Origin of homochirality in biological systems

S. Toxvaerd, 2005, International Journal of Astrobiology.

Origin of Homochirality in Biosystems

S. Toxvaerd, 2009, International journal of molecular sciences.

Stability of molecular dynamics simulations of classical systems.

S. Toxvaerd, 2012, The Journal of chemical physics.

Communication: Shifted forces in molecular dynamics.

S. Toxvaerd, J. Dyre, 2010, The Journal of chemical physics.

NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.

O. J. Heilmann, S. Toxvaerd, T. Schrøder, 2010, The Journal of chemical physics.

Time reversible molecular dynamics algorithms with holonomic bond constraints in the NPH and NPT ensembles using molecular scaling.

O. J. Heilmann, S. Toxvaerd, J. Dyre, 2010, The Journal of chemical physics.

Phase Transitions in a Two-Dimensional System

S. Toxvaerd, 1980 .

Ensemble simulations with discrete classical dynamics.

S. Toxvaerd, 2013, The Journal of chemical physics.

Phase-stability lines, spinodals and distribution functions for binary immiscible mixtures

S. Toxvaerd, E. Velasco, 1995 .

Distribution functions in liquid mixtures: molecular dynamics simulations and mean field theory

S. Toxvaerd, 1992 .

Discrete dynamics versus analytic dynamics.

S. Toxvaerd, 2014, The Journal of chemical physics.

Do the repulsive and attractive pair forces play separate roles for the physics of liquids?

S. Toxvaerd, J. S. Hansen, T. Schrøder, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Molecular dynamics of interfaces in opposing fields

S. Toxvaerd, J. Stecki, 2001 .

Chemical reactions and phase separations in condensed fluids simulated by molecular dynamics

S. Toxvaerd, 1999 .

Computational studies of the activation of lipases and the effect of a hydrophobic environment.

O. Olsen, S. Toxvaerd, G. Peters, 1997, Protein engineering.

Molecular dynamics simulation of heterogeneous nucleation at a structureless solid surface

S. Toxvaerd, 2002 .

Active serine involved in the stabilization of the active site loop in the Humicola lanuginosa lipase.

P. Kinnunen, H. Langberg, J. Vind, 1998, Biochemistry.

Investigation of Amphiphilic Systems and Enzymatic Reaction Mechanisms on a Microscopic Level Using Molecular Dynamics Computer Simulations / Untersuchung amphiphiler Systeme und enzymatischer Reaktionsmechanismen auf mikroskopischer Ebene mit Hilfe von Molekulardynamischen SimulaÜONEeN

S. Toxvaerd, A. Svendsen, O. Olsen, 1993 .

Modeling Of Complex Biological-systems: II. Effect Of Chain-length On The Phase-transitions Observed In Diglyceride Monolayers

O. Olsen, S. Toxvaerd, A. Svendsen, 1995 .

X-RAY DIFFRACTION AND MOLECULAR-DYNAMICS STUDIES : STRUCTURAL ANALYSIS OF PHASES IN DIGLYCERIDE MONOLAYERS

K. Schaumburg, K. Kjaer, N. Larsen, 1998 .

Molecular dynamics calculation of the equation of state of alkanes

Søren Toxvaerd, S. Toxvaerd, 1990 .

Phase transitions in diglyceride monolayers studied by computer simulations, pressure-area isotherms and X-ray diffraction

K. Schaumburg, K. Kjaer, N. Larsen, 1994 .

Molecular Dynamics Calculation of the Equation of State of Alkanes.

S. Toxvaerd, 1991 .

Molecular dynamics simulation of nucleation in the presence of a carrier gas

S. Toxvaerd, 2003 .

Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature.

S. Toxvaerd, 2016, The Journal of chemical physics.

The structure and thermodynamics of a solid–fluid interface

S. Toxvaerd, 1981 .

Molecular-dynamics simulation of homogeneous nucleation in the vapor phase

S. Toxvaerd, 2001 .

Propagation of a planar flame front studied by molecular dynamics

S. Toxvaerd, J. S. Hansen, E. Praestgaard, 2003 .

The equation of state of dense fluid monolayers

S. Toxvaerd, 1977 .

The start of the Abiogenesis: Preservation of homochirality in proteins as a necessary and sufficient condition for the establishment of the metabolism.

S. Toxvaerd, 2018, Journal of theoretical biology.

Modeling of complex biological systems. I. Molecular dynamics studies of diglyceride monolayers

O. Olsen, S. Toxvaerd, G. Peters, 1994 .

The Role of Carbohydrates at the Origin of Homochirality in Biosystems

S. Toxvaerd, 2013, Origins of Life and Evolution of Biospheres.

Dynamics of homogeneous nucleation.

S. Toxvaerd, 2015, The Journal of chemical physics.

Molecular Dynamics simulation of diffusion-limited catalytic reactions

S. Toxvaerd, 1998 .

Domain catalyzed chemical reactions: a molecular dynamics simulation of isomerization kinetics.

S. Toxvaerd, 2004, The Journal of chemical physics.

The role of the peptides at the origin of life.

S. Toxvaerd, 2017, Journal of theoretical biology.

Computer Simulations of Fluids and Solutions of Organic Molecules

S. Toxvaerd, 1990 .

Molecular dynamics calculation of the equation of state of liquid propane

S. Toxvaerd, 1989 .

Second virial coefficients of n-alkanes

S. Toxvaerd, P. Padilla, 1992 .

Molecular dynamics of liquid butane

Søren Toxvaerd, S. Toxvaerd, 1988 .

Equation of state of alkanes II

S. Toxvaerd, 1997 .

Self‐diffusion in n‐alkane fluid models

S. Toxvaerd, P. Padilla, 1991 .

A Prerequisite for Life.

S. Toxvaerd, 2019, Journal of theoretical biology.

Molecular Dynamics Simulations of Spinodal Decomposition in Films of Binary Mixtures

S. Toxvaerd, 1999 .

Susceptibilities of liquid–vapor interface of simple liquids

S. Toxvaerd, J. Stecki, 1996 .

Correlations in the liquid interfaces of simple liquids

S. Toxvaerd, J. Stecki, 1995 .

Analysis of the dynamics of rhizomucor miehei lipase at different temperatures.

S. Toxvaerd, G. Peters, A. Svendsen, 1999, Journal of biomolecular structure & dynamics.

Structure and dynamical behavior of fluid n‐alkanes

S. Toxvaerd, P. Padilla, 1991 .

Fractal dimension of classical mechanical trajectories

S. Toxvaerd, 1986 .

Heterogeneous nucleation at a planar surface

S. Toxvaerd, 2002 .

Viscous growth in spinodal decomposition of the two-component Lennard-Jones model in three dimensions

S. Toxvaerd, M. Laradji, O. Mouritsen, 1997 .

Spinodal Decomposition in Three-Dimensional Binary Fluids: A Large-Scale Molecular Dynamics Simulation

Mohamed Laradji, Søren Toxvaerd, Ole G. Mouritsen, 1997 .

Effect of vacancies and surfactants on the dynamics of ordering processes in multi-component systems

S. Toxvaerd, M. Laradji, C. Jeppesen, 1996 .

Molecular dynamics simulation of phase separation and domain growth

S. Toxvaerd, 1995 .

Computer simulation of late-stage growth in phase-separating binary mixtures: critical and off-critical quenches

S. Toxvaerd, E. Velasco, 1994 .

Dynamics of Phase Separation of Binary Fluid Mixtures in the Presence of Surfactants

S. Toxvaerd, M. Laradji, M. Zuckermann, 1994 .

Algorithms for canonical molecular dynamics simulations

Søren Toxvaerd, S. Toxvaerd, 1991 .

Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids.

S. Toxvaerd, J. Dyre, 2011, The Journal of chemical physics.

Solution of the generalized Langevin equation for a polymer in a solvent

S. Toxvaerd, 1987 .

The dependence of the velocity autocorrelation function on the intermolecular potential and on the memory function

S. Toxvaerd, 1984 .

Density distribution in a fluid monolayer at a solid surface

S. Toxvaerd, S. D. Prasad, 1980 .

Surface structure of simple fluids

S. Toxvaerd, 1972 .

Perturbation Theory for Nonuniform Fluids: Surface Tension

S. Toxvaerd, 1971 .

Melting in a two‐dimensional Lennard‐Jones system

S. Toxvaerd, 1978 .

The mobile-layer model for adsorption

S. Toxvaerd, 1975 .

Mass dependence of the self diffusion in a liquid

S. Toxvaerd, 1985 .

Computer simulation of melting in a two-dimensional Lennard-Jones system

S. Toxvaerd, 1981 .

Dynamics of proteins in different solvent systems: analysis of essential motion in lipases.

D. V. van Aalten, O. Edholm, R. Bywater, 1996, Biophysical journal.

Structure and dynamics of lipid monolayers: implications for enzyme catalysed lipolysis

K. Schaumburg, K. Kjaer, N. Larsen, 1995, Nature Structural Biology.

Tilt transitions in Langmuir monolayers of long-chain molecules

S. Toxvaerd, S. Karaborni, 1992 .

Molecular dynamics simulations of Langmuir monolayers: A study of structure and thermodynamics

Søren Toxvaerd, S. Toxvaerd, S. Karaborni, 1992 .

Molecular Dynamics Simulation of Non-Simple Liquids

S. Toxvaerd, 1992 .

Computing at different levels of approximation: examples in molecular biology

O. Olsen, T. Frimurer, S. Toxvaerd, 1995 .

Comment on constrained molecular dynamics of macromolecules

S. Toxvaerd, 1987 .

Phase transitions in Langmuir monolayers: a molecular dynamics study

O. Olsen, S. Toxvaerd, S. Karaborni, 1992 .

Statistical mechanical and quasithermodynamic calculations of surface densities and surface tension

S. Toxvaerd, 1973 .

The strontium isotope ratio 87Sr/86Sr in archaeological organic matter conserved in acidic anaerobic environments is hard to interpret

S. Toxvaerd, 2020, Journal of Archaeological Science: Reports.

The liquid–liquid interface of simple liquids

S. Toxvaerd, J. Stecki, 1995 .

Hidden scale invariance in molecular van der Waals liquids: a simulation study.

Søren Toxvaerd, Ulf R. Pedersen, S. Toxvaerd, 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

The role of local bond-order at crystallization in a simple supercooled liquid

S. Toxvaerd, 2020, 2102.03770.

Crystallization of the Kob-Andersen binary Lennard-Jones liquid

S. Toxvaerd, T. Schrøder, J. Dyre, 2007, 0712.0377.

NVU dynamics. II. Comparing to four other dynamics.

S. Toxvaerd, T. Schrøder, J. Dyre, 2010, The Journal of chemical physics.

Time-reversible molecular dynamics algorithms with bond constraints.

O. J. Heilmann, S. Toxvaerd, T. Schrøder, 2009, The Journal of chemical physics.

Contact Angles of Lennard-Jones Liquids and Droplets on Planar Surfaces

Søren Toxvaerd, Trond S. Ingebrigtsen, S. Toxvaerd, 2007 .

Role of attractive forces in determining the equilibrium structure and dynamics of simple liquids

S. Toxvaerd, 2015, 1504.00809.

Energy conservation in molecular dynamics simulations of classical systems.

Søren Toxvaerd, O. J. Heilmann, S. Toxvaerd, 2012, The Journal of chemical physics.

Equilibrium correlations in interfaces between two immiscible liquids

S. Toxvaerd, J. Stecki, 2002 .

Efficiency test of the traditonal MD and the link-cell methods

Juan J. Morales, Luis F. Rull, Søren Toxvaerd, 1989 .

Influence of surface properties of mixed monolayers on lipolytic hydrolysis.

P. Kinnunen, S. Toxvaerd, G. Peters, 2000 .

Molecular Dynamics Simulations of Nucleation

S. Toxvaerd, 2004 .

The cell-neighbor table method in molecular dynamics simulations

Juan J. Morales, Søren Toxvaerd, J. Morales, 1992 .

The Emergence of the Bilateral Symmetry in Animals: A Review and a New Hypothesis

Søren Toxvaerd, S. Toxvaerd, 2021, Symmetry.

Molecular Dynamics Simulation of Prewetting

S. Toxvaerd, 2007 .

Domain synchronization of a cyclic Lotka–Volterra reaction diffusion mechanism

S. Toxvaerd, J. S. Hansen, E. Praestgaard, 2003 .

Fragmentation of fluids by molecular dynamics

S. Toxvaerd, 1998 .

Solution of the generalized Langevin equation

S. Toxvaerd, 1985 .

Stability of supercooled binary liquid mixtures.

Ulf R. Pedersen, S. Toxvaerd, T. Schrøder, 2007, The Journal of chemical physics.

Hydrostatic equilibrium in fluid interfaces

S. Toxvaerd, 1976 .

Surface Structure of a Square‐Well Fluid

S. Toxvaerd, 1972 .

Melting of a monolayer in an external field

S. Toxvaerd, 1980 .

The Intermolecular Potential for Spherically Symmetrical Molecules.

S. Toxvaerd, J. Paasiv́irta, P. Karvonen, 1968 .

Size-Dependent Properties of a Two-Dimensional Solid near Melting

Søren Toxvaerd, S. Toxvaerd, 1983 .

Self-Diffusion in n-Alkane Fluid Models.

S. Toxvaerd, P. Padilla, 1991 .

A new algorithm for molecular dynamics calculations

S. Toxvaerd, 1982 .

Dynamics of Phase Separation in Ternary-Fluid Mixtures

S. Toxvaerd, M. Laradji, O. Mouritsen, 1994 .

Molecular dynamics calculations of the liquid–gas interface for a two dimensional fluid

S. Toxvaerd, 1975 .