P. Bopp

发表

Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. I. Naphthalene in acetonitrile

F. Cichos, R. Brown, P. Bopp, 2001 .

Molecular dynamics investigation of the inter- and intramolecular motions in liquid methanol and methanol-water mixtures

K. Heinzinger, P. Bopp, G. Pálinkás, 1991 .

Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study

P. Biswas, J. Kärger, P. Bopp, 2007 .

Molecular dynamics studies of the interface between a model membrane and an aqueous solution.

J Brickmann, J. Brickmann, M. Schlenkrich, 1991, Biophysical journal.

Computer simulations of electrochemical systems

A. Kohlmeyer, P. Bopp, E. Spohr, 1998 .

An improved potential for non-rigid water molecules in the liquid phase

K. Heinzinger, P. Bopp, G. Jancsó, 1983 .

Comments on a model for isotope effects on Henry's law constants in aqueous solution

M. Wolfsberg, P. Bopp, 1981 .

The vibrating hydroxide ion in water

K. Hermansson, P. Mitev, P. Bopp, 2011 .

The quest for ion pairing in supercritical aqueous electrolytes

J. Hazemann, I. Daniel, D. Testemale, 2002 .

Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2

P. Bopp, S. Reiling, A. Besnard, 1997 .

Structure and dynamics of water confined in single-wall nanotubes.

Nongnuch Artrith, J. Limtrakul, P. Bopp, 2009, The journal of physical chemistry. A.

Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates

M. Schlenkrich, G. Schrimpf, P. Bopp, 1992 .

Modelling the H3O+‐Ion: A Simulation Study of an Aqueous HCl Solution

P. Bopp, Norbert Laurs, 1993 .

The Motions of Water Molecules in Zeolite Chabazite: Molecular Dynamics Simulations

P. Bopp, S. Fritzsche, E. Physik, 2008 .

The Reorientational Dynamics in Liquid Methanol

N. Ernsting, P. Bopp, K. Kemeter, 1994 .

Molecular Dynamics Study of the Effect of Pressure on an Aqueous NaCl Solution

P. Bopp, G. Jancsó, K. Heinzinger, 1985 .

The effect of Ca2+ and Cl− on the intramolecular vibrational frequencies of water

K. Heinzinger, B. Rode, M. Probst, 1984 .

Molecular Simulations of Hydrated Proton Exchange Membranes: the Structure

P. Bopp, E. Spohr, Gabriel Marchand, 2013 .

Density Functional Theory Studies of Catalytic Sites in Metal- Organic Frameworks

S. Bureekaew, P. Bopp, Sarawoot Impeng, 2018, Density Functional Theory.

MD Studies of Methanol Confined in the Metal-Organic Framework MOF MIL-88B-Cl

R. Schmid, J. Hasegawa, S. Bureekaew, 2022, Journal of Molecular Liquids.

Nuclear charge distribution of eight Ca-nuclei by laser spectroscopy

F. Träger, P. Bopp, J. Kowalski, 1980 .

Nuclear charge radius, spin and nuclear moments of45Ca by laserspectroscopy

F. Träger, P. Bopp, J. Kowalski, 1979 .

The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials

P. Bopp, G. Jancsó, 1983 .

Molecular dynamics simulation study of an n-decyltrimethylammonium chloride micelle in water

P. Bopp, J. Brickmann, J. Boecker, 1994 .

Molecular dynamics simulation of a n-hexadecyltrimethylammonium chloride monolayer

M. Schlenkrich, P. Bopp, J. Brickmann, 1992 .

Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol

J. Andanson, P. Bopp, J. Soetens, 2006 .

A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution

K. Heinzinger, M. Probst, P. Bopp, 1991 .

Hyperfine structure and nuclear moments of odd calcium isotopes by laser and radiofrequency spectroscopy

F. Träger, P. Bopp, J. Kowalski, 1981 .

Ab initio studies on tetramethylurea and tetramethylthiourea

T. Pakkanen, P. Bopp, M. Peräkylä, 1994 .

Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions†

K. Hermansson, M. Probst, J. Lindgren, 2000 .

Molecular Dynamic Simulation of the Interface Aqueous Ionic Solution / Lipid Membrane

J. Brickmann, M. Schlenkrich, P. Bopp, 1990 .

MD studies of electrolyte solution|liquid mercury interfaces

K. Heinzinger, P. Bopp, 1998 .

The Hitchhiker’s guide to molecular dynamics

P. Bopp, S. Fritzsche, E. Hawlicka, 2018, ChemTexts.

Mechanistic Insights into the Self-esterification of Lactic Acid under Neutral and Acidic Conditions

S. Jungsuttiwong, P. Bopp, Tanin Nanok, 2022, Journal of Molecular Structure.

The beta-decay asymmetry of the neutron

S. Freedman, P. Bopp, O. Schärpf, 1988 .

The superconducting neutron decay spectrometer PERKEO

S. Freedman, P. Bopp, D. Dubbers, 1988 .

THE β-DECAY ASYMMETRY OF THE FREE NEUTRON

S. Freedman, P. Bopp, D. Dubbers, 1984 .

The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water

K. Heinzinger, P. Bopp, G. Pálinkás, 1984 .

A study of the vibrational motions of water in an aqueous CaCl2 solution

P. Bopp, 1986 .

On the hydration structure of LiCl aqueous solutions : A Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations

L. Pusztai, P. Bopp, A. Vrhovšek, 2011 .

Molecular Dynamics Simulations of Aqueous Ionic Solutions

P. Bopp, 1987 .

Coupled molecular dynamics/semiempirical simulation of organic solutes in polar liquids. II. Coumarin 153 in methanol and acetonitrile

Ross Brown, F. Cichos, P. Bopp, 2001 .

Conformational analysis of flavone: vibrational and quantum mechanical studies

J. Merlin, P. Bopp, J. Cornard, 1993 .

Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution.

D. Jacquemin, P. Bopp, J. Soetens, 2015, The Journal of chemical physics.

Molecular dynamics computer simulations of solvation in hydrogen bonded systems

P. Bopp, 1987 .

Theoretical investigations on 1,2‐ethanediol: The problem of intramolecular hydrogen bonds

J. Brickmann, M. Schlenkrich, P. Bopp, 1996 .

SCOPE AND LIMITS OF MOLECULAR SIMULATIONS

M. Hampe, P. Bopp, Jörn B. Buhn, 2008 .

Molecular Dynamics (MD) Computer Simulations of Hydrogen-Bonded Liquids

P. Bopp, 1991 .

Structure and Dynamics of Water on Membrane Surfaces and in Narrow Transmembrane Channels

J. Brickmann, M. Schlenkrich, A. Skerra, 1988 .

The static dielectric constant and molecular geometries in ambient water studied by reverse Monte Carlo simulations

L. Pusztai, P. Bopp, J. Soetens, 2003 .

A molecular dynamics study of thermal diffusion in a porous medium

J. Caltagirone, F. Montel, P. Bopp, 2002 .

A Molecular Dynamics Study of Aqueous Solutions VI. Remarks on the Hydration Numbers of Alkali and Halide Ions

K. Heinzinger, P. Bopp, G. Jancsó, 1977 .

Oxygen Isotope Fractionation and the Structure of Aqueous Alkali Halide Solutions

K. Heinzinger, P. Bopp, A. Klemm, 1977 .

Alignment of ions formed in (e, 2e) collisions at threshold : the Zn+(3d−1 2D3/2) case

P. Bopp, M. Hipp, W. Mehlhorn, 1991 .

Evaluation of the equilibrium constant for H2O+D2O = 2HDO by direct summation over rotational‐vibrational states

M. Wolfsberg, P. Bopp, C. L. Chen, 1982 .

Non‐equilibrium molecular dynamics simulation of the thermocapillary effect

M. Hampe, P. Bopp, Holger A. Maier, 2012 .

A molecular dynamics study of a liquid–liquid interface: structure and dynamics

M. Hampe, P. Bopp, Jörn B. Buhn, 2004 .

Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl

R. Schmid, S. Bureekaew, P. Bopp, 2021 .

Computer simulation studies of a model system for liquid crystals consisting of semiflexible molecules

J. Brickmann, P. Bopp, K. Nicklas, 1994 .

A Molecular Dynamics Study of the Structure of an LiCl · 4 H2O Solution

K. Heinzinger, P. Bopp, H. Ohtaki, 1985 .

Interaction of aluminum(III) with water. An ab initio study

K. Hermansson, M. Probst, J. Lindgren, 1999 .

Combining extended x-ray absorption fine structure with numerical simulations for disordered systems

P. Bopp, J. Soetens, A. San Miguel, 2005 .

The calculation of vibrational frequencies of atoms adsorbed on metal surfaces: H, O, and S on Ni(100) and Ni(111) as examples

M. Wolfsberg, P. Bopp, K. Lützenkirchen, 1982 .

Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range

P. Bopp, K. Ibuki, 2009 .

MD simulations of the Soret effect in simple partially miscible binary biphasic mixtures

M. Hampe, P. Bopp, Holger A. Maier, 2011 .

Molecular dynamics and X-ray investigation of an aqueous CaCl2 solution

Bernd M. Rode, K. Heinzinger, B. Rode, 1985 .

The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations

P. Bopp, 1987 .

Molecular dynamics study of an aqueous SrCl2 solution

K. Heinzinger, M. Probst, P. Bopp, 1988 .

Thermal diffusion in micropores by molecular dynamics computer simulations

J. Caltagirone, F. Montel, P. Bopp, 2006 .

Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

L. Pusztai, P. Bopp, J. Soetens, 2006 .

The vibration of atoms at high miller index surfaces: Face centred cubic metals

P. Bopp, J. Black, 1984 .

Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions.

P. Bopp, J. Soetens, 2015, The journal of physical chemistry. B.

Estimation of the OH-vibrational frequency shifts from MD simulations of aqueous electrolyte solutions

P. Bopp, W. Luck, G. Heinje, 1988 .

A molecular dynamics study of a nearly incommensurate overlayer on a metal substrate

P. Bopp, A. Janzen, J. Black, 1991 .

Molecular Dynamics Simulation

M. Hampe, P. Bopp, Jörn B. Buhn, 2004 .

Structural and dynamical properties of liquid–liquid interfaces: A systematic molecular dynamics study

M. Hampe, P. Bopp, Jörn B. Buhn, 2006 .

Frequency and wave-vector dependent dielectric function of water: Collective modes and relaxation spectra

A. Kornyshev, P. Bopp, G. Sutmann, 1998 .

Water dynamics in chabazite

J. Kärger, P. Bopp, S. Fritzsche, 2011 .

Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol

R. Schmid, S. Bureekaew, P. Bopp, 2019, Journal of Molecular Liquids.

Different structures give similar vibrational spectra: the case of OH- in aqueous solution.

Hans Ågren, Kaline Coutinho, Kersti Hermansson, 2013, The Journal of chemical physics.

Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube

J. Limtrakul, P. Bopp, S. Nokbin, 2010 .

Molecular dynamics study of high-density liquid water using a modified central-force potential

K. Heinzinger, P. Bopp, G. Jancsó, 1984 .

Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions

J. Limtrakul, Teeranan Nongnual, P. Bopp, 2010 .

Formic Acid on TiO2–x (110): Dissociation, Motion, and Vacancy Healing

K. Hermansson, Shuanglin Hu, P. Bopp, 2014 .

Enantioselective recognition at mesoporous chiral metal surfaces

Jumras Limtrakul, Alexander Kuhn, A. Kuhn, 2014, Nature Communications.

Ab initio studies on the interactions of water with tetramethylurea and tetramethylthiourea

P. Bopp, G. Jancsó, K. Toth, 1996 .

Molecular dynamics studies of lanthanum chloride solutions

W. Meier, M. Probst, P. Bopp, 1990 .

A Molecular Dynamics Study of Aqueous Solutions

K. Heinzinger, P. Bopp, W. Dietz, 1979 .

A Molecular Dynamics Study of the Interface between a Membrane and Water

J. Brickmann, M. Schlenkrich, P. Bopp, 1990 .

Molecular dynamics study of thermal diffusion in a binary mixture of alkanes trapped in a slit pore

J. Caltagirone, F. Montel, P. Bopp, 2003 .