B. Rode

发表

Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study.

D. Xenides, B. Randolf, B. Rode, 2005, The Journal of chemical physics.

Local density corrected three-body distribution functions for probing local structure reorganization in liquids.

B. Rode, T. Hofer, A. Bhattacharjee, 2008, Physical chemistry chemical physics : PCCP.

A Monte Carlo simulation of a supersaturated sodium chloride solution

Bernd M. Rode, B. Rode, Michael G. Schwendinger, 1989 .

Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction

B. Rode, Feng Li, Daniel Fitz, 2009, Amino Acids.

Methionine peptide formation under primordial earth conditions.

B. Rode, Feng Li, Daniel Fitz, 2008, Journal of inorganic biochemistry.

The Possible Influence of L‐Histidine on the Origin of the First Peptides on the Primordial Earth

B. Rode, Daniel Fitz, H. Reiner, 2006, Chemistry & biodiversity.

Influence of alkali- and alkaline-earth-metal cations on the ‘salt-induced peptide formation’ reaction

B. Rode, A. Eder, 1994 .

A Quantum Chemical Analysis of the Structural Entities in Aqueous Sodium Chloride Solution and Their Concentration Dependence

B. Rode, J. Limtrakul, S. Fujiwara, 1985 .

Peptides and the origin of life1

B. Rode, Bernd Michael Rode, 1999, Peptides.

Juliflorine: a potent natural peripheral anionic-site-binding inhibitor of acetylcholinesterase with calcium-channel blocking potential, a leading candidate for Alzheimer's disease therapy.

Zaheer-ul-Haq, B. Rode, M. K. Azim, 2005, Biochemical and biophysical research communications.

The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment

C. Huck, B. Rode, G. Bonn, 2015 .

Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms

B. Rode, M. Remko, R. Broer, 2011, Journal of molecular modeling.

How Acidic Are the Selenocarboxylic Acids RCSeOH and RCOSeH (R ) H, F, Cl, NH2, CH3)?

B. Rode, M. Remko, 1999 .

How acidic are thiocarboxylic S-acids and thiosilanoic S-acids (XYOSH, X = H, F, Cl, CH3, NH2; Y = C, Si)?

B. Rode, K. Liedl, M. Remko, 1997 .

Cation binding effect on hydrogen bonded dimer of imidazole and water

B. Rode, J. Limtrakul, S. Hannongbua, 1987 .

Potential Curves for Proton Transfer Along Hydrogen Bonds

B. Rode, P. Schuster, W. Jakubetz, 1974 .

Quantum mechanical calculations and acidity of protonic acids

B. Rode, A. Engelbrecht, 1973 .

Al(III) hydration revisited. An ab initio quantum mechanical charge field molecular dynamics study.

B. Randolf, B. Rode, T. Hofer, 2008, The journal of physical chemistry. B.

Structure and dynamics of the U4+ ion in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics study.

B. Randolf, B. Rode, T. Hofer, 2009, Inorganic chemistry.

Structure and Dynamics of the U 4 + Ion in Aqueous Solution : An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

B. Randolf, B. Rode, T. Hofer, 2009 .

A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions.

B. Randolf, B. Rode, T. Hofer, 2010, Inorganic chemistry.

Erbium(III) in aqueous solution: an ab initio molecular dynamics study.

Christoph B. Messner, B. Rode, G. Bonn, 2013, The journal of physical chemistry. B.

On the mechanisms of oligopeptide reactions in solution and clay dispersion

B. Rode, J. Bujdák, Juraj Bujdák, 2004, Journal of peptide science : an official publication of the European Peptide Society.

Salt-induced formation of mixed peptides under possible prebiotic conditions

B. Rode, M. Schwendinger, 1991 .

Preferential amino acid sequences in alumina-catalyzed peptide bond formation.

B. Rode, J. Bujdák, 2002, Journal of inorganic biochemistry.

Peptide Bond Formation on the Surface of Activated Alumina: Peptide Chain Elongation

B. Rode, J. Bujdák, 2003 .

Catalysis of Dialanine Formation by Glycine in the Salt-Induced Peptide Formation Reaction.

B. Rode, Yuttana Suwannachot, 1998, Origins of life and evolution of the biosphere.

The catalytic effect of L- and D-histidine on alanine and lysine peptide formation.

B. Rode, T. Jakschitz, Daniel Fitz, 2008, Journal of inorganic biochemistry.

The complex formation of Cu(II) with mono- and di-ethanolamine in aqueous solution

R. Tauler, B. Rode, E. Casassas, 1986 .

Discharge experiments simulating chemical evolution on the surface of Titan

T. Märk, A. Wisthaler, T. Mikoviny, 2007 .

The influence of the lone electron pair on structure and dynamics of divalent group IV metal ion hydrates

B. Rode, L. H. V. Lim, 2010 .

The interaction of H+, Zn(II) and Cu(II) with adenine and 9-methyladenine

Bernd M. Rode, R. Tauler, R. Tauler, 1986 .

Binding of zinc and cadmium to human serum albumin.

B. Rode, S. Trisak, P. Doumgdee, 1990, The International journal of biochemistry.

Investigations of Zn(II) complexes with DNA/RNA bases by means of quantum chemical calculations

B. Rode, M. Probst, Eugen H.S. Anwader, 1987 .

Quantum chemical investigations on group IA and IIA metal ionDNA base complexes

B. Rode, K. Sagarik, 1983 .

Electron spin resonance determination of formation constants of copper(II) dipeptide complexes

B. Rode, W. S. Kittl, 1983 .

Complex formation of Cu(II) with ATP and aliphatic dipeptides in aqueous solution

E. Werner, B. Rode, 1984 .

Structure dependence of ESR spectra of Cu(II) complexes of aliphatic and trytophan containing dipeptides and ATP

E. Werner, B. Rode, 1984 .

The complex formation of copper(II) with GHL and related peptides

B. Rode, M. Raĭner, 1984 .

The complex formation of copper(II) with GHL and HSA

B. Rode, M. Raĭner, 1984 .

The complex formation of Cu(II) with triethanolamine in aqueous solution

R. Tauler, B. Rode, E. Casassas, 1985 .

The Investigation of Metal-Amide Interactions with the Aid of Quantum Chemical Model Calculations and Corresponding Model Experiments

B. Rode, 1977 .

A small gaussian basis set for non-empirical all-electron SCF calculations on iodine compounds

B. Rode, 1974 .

Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics

Klaus R. Liedl, Bernd M. Rode, Anan Tongraar, 1997 .

Dynamical properties of the water molecules in the hydration shells of Fe(II) and Fe(III) ions: ab initio QM/MM molecular dynamics simulations

B. Rode, T. Remsungnen, 2003 .

Dynamics in the hydration shell of Hg2+ ion: classical and ab initio QM/MM molecular dynamics simulations

B. Rode, Chinapong Kritayakornupong, K. Plankensteiner, 2003 .

Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations

Hannes H. Loeffler, B. Rode, Y. Inada, 2002 .

Chemical Evolution from Simple Inorganic Compounds to Chiral Peptides

B. Rode, T. Jakschitz, 2012 .

Gas-phase acidities of HM(=X)XH (MC, Si; XO, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory

B. Rode, K. Liedl, M. Remko, 1996 .

Structure and gas-phase acidity of oxalic acid and its disila derivative. A theoretical study by means of the DFT quantum theoretical method

B. Rode, K. Liedl, M. Remko, 1996 .

The hydrated platinum(ii) ion in aqueous solution--a combined theoretical and EXAFS spectroscopic study.

B. Randolf, B. Rode, T. Hofer, 2009, Dalton transactions.

Structure and dynamics of La(III) in aqueous solution An ab initio QM/MM MD approach

B. Randolf, B. Rode, T. Hofer, 2006 .

The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile.

C. Huck, B. Rode, G. Bonn, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

The stability of [Zn(NH(3))(4)](2+) in water: A quantum mechanical/molecular mechanical molecular dynamics study.

B. Rode, T. Hofer, M. Qaiser Fatmi, 2010, Physical chemistry chemical physics : PCCP.

A QM/MM MD simulation study of hydrated Pd2+

B. Randolf, B. Rode, T. Hofer, 2006 .

Structural and dynamical properties of Bi3+ in water

B. Randolf, B. Rode, S. Durdağı, 2005 .

Molecular dynamics simulation of the hydration of transition metal ions: the role of non-additive effects in the hydration shells of Fe2+ and Fe3+ ions

B. Rode, T. Remsungnen, 2004 .

Molecular dynamics simulations of aqueous formamide solution. II. Dynamics of solvent molecules

B. Rode, Y. Puhovski, 1995 .

Cation binding effect on hydrogen bonding in the complexes of lidocaine, tocainide and mexiletine with the acetate

B. Rode, M. Remko, 1999 .

A study of the Be2+—H2O system by means of ab initio calculations

B. Rode, M. Probst, J. Limtrakul, 1986 .

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

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

Intermolecular potential function for methanol dimer interactions from ab initio calculations

B. Rode, M. Probst, E. H. S. Anwander, 1992 .

The influence of metal ions on neighbouring hydrogen bonds

B. Rode, 1980 .

Chapter 7 - Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions

B. Randolf, B. Rode, T. Hofer, 2010 .

Isoleucine as a possible bridge between exogenous delivery and terrestrial enhancement of homochirality

B. Rode, Feng Li, Daniel Fitz, 2013, Amino Acids.

Chemical evolution from simple inorganic compounds to chiral peptides.

B. Rode, T. Jakschitz, 2012, Chemical Society reviews.

Indications towards a stereoselectivity of the salt-induced peptide formation reaction

R. Tauler, R. Gargallo, J. Jaumot, 2004 .

What Is the Solvation Number of Na + in Ammonia? An Ab Initio QM/MM Molecular Dynamics Study

T. Kerdcharoen, B. Rode, 2000 .

Prebiotic Chemistry: The Amino Acid and Peptide World

B. Rode, H. Reiner, K. Plankensteiner, 2005 .

On the relative stability of cycloalkanes

B. Rode, 1981 .

Ionic Solvation in formic acid, MO SCF calculations on solvated univalent ions

B. Rode, 1973 .

CNDO/2-calculations on halogenated acetic acids and their dimeric adducts

B. Rode, W. Jakubetz, A. Engelbrecht, 1973 .

Mo scf calculations on isocyanates

B. Rode, W. Kosmus, E. Nachbaur, 1972 .

The influence of Li+, Na+, Mg2+, Ca2+, and Zn2+ ions on the hydrogen bonds of the Watson–Crick base pairs

B. Rode, M. Probst, E. H. S. Anwander, 1990, Biopolymers.

Quantitative electronic structure-activity relationship (QESAR) of natural cytotoxic compounds: maytansinoids, quassinoids and cucurbitacins

H. Stuppner, B. Rode, Giap van Dang, 1994 .

Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation.

B. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2012, Dalton transactions.

Preferential Cu2+ solvation in aqueous ammonia solution of various concentrations

B. Rode, H. D. Pranowo, 2001 .

Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.

B. Randolf, B. Rode, T. Hofer, 2010, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulations of a potassium ion and an iodide ion in liquid ammonia

B. Rode, S. Hannongbua, Anan Tongraar, 1997 .

Zinc(II) in liquid ammonia: Intermolecular potential including three‐body terms and Monte Carlo simulation

T. Kerdcharoen, B. Rode, S. Hannongbua, 1992 .

On the additivity of intermolecular potential functions in ion/neutral-molecule interactions

B. Rode, M. Probst, Vithaya Ruangpornvisuti, 1986 .

Ionic solvation in formic acid. A comparison of non-empirical and semi-empirical results for the cation/solvent complexes

P. Schuster, M. Breuß, B. Rode, 1975 .

Molecular modelling of polymers, 3. Prediction of glass transition temperatures of poly(acrylic acid), poly(methacrylic acid) and polyacrylamide derivatives

B. Rode, Ton That Minh Tan, 1996 .

The Structure of Liquid Formamide Studied by Means of X-Ray Diffraction and ab Initio LCGO-MO-SCF Calculations

B. Rode, G. Reibnegger, H. Ohtaki, 1983 .

Complex formation of aliphatic dipeptides with zinc(II) and manganese(II)

B. Rode, W. S. Kittl, 1982 .

Complex formation of nickel ion with aliphatic dipeptides

B. Rode, W. S. Kittl, 1981 .

Electron spin resonance determination of formation constants of copper(II) dipeptide complexes

B. Rode, W. S. Kittl, 1983 .

The complex formation of Cu(II) with mono- and di-ethanolamine in aqueous solution

R. Tauler, B. Rode, E. Casassas, 1986 .

Catalytic effects of glycine on prebiotic divaline and diproline formation

B. Rode, H. Reiner, K. Plankensteiner, 2005, Peptides.

Monte Carlo simulation of the peptide condensing system 0.5 M cupric chloride/5 M sodium chloride/water

B. Rode, 1992 .

Molecular dynamics simulations of Na+ and Cl− ions solvation in aqueous mixtures of formamide

B. Rode, Y. Puhovski, 1997 .

Structure of methanol-methanol associates in dilute methanol-water mixtures from molecular dynamics simulation

B. Rode, M. Kiselev, S. Noskov, 2001 .

Simulation of preferential Cu2+ solvation in aqueous ammonia solution by means of Monte Carlo method including three-body correction terms

B. Rode, H. D. Pranowo, 2000 .

The complex formation of cadmium(II) with guanosine

B. Rode, S. Trisak, 1989 .

QM/MM Molecular Dynamics Simulation of the Structure of Hydrated Fe(II) and Fe(III) Ions

B. Rode, T. Remsungnen, 2003 .

Solvated ion dynamics in the water-formamide mixtures using molecular dynamics simulations

B. Rode, Y. Puhovski, 1997 .

Effects of external ions on the energetics of proton transfer in hydrogen-bonded systems modelling a membrane-active drug–receptor interaction

B. Rode, M. Remko, 1993 .

Catalyzed Peptide Bond Formation in the Gas Phase. Role of Bivalent Cations and Water in Formation of 2-Aminoacetamide from Ammonia and Glycine and in Dimerization of Glycine

B. Rode, M. Remko, 2004 .

Structure and dynamics of hydrated Ag (I): Ab initio quantum mechanical-molecular mechanical molecular dynamics simulation

B. Rode, R. Armunanto, C. F. Schwenk, 2003 .

Alumina catalyzed reactions of amino acids

B. Rode, J. Bujdák, 2003 .

Intermolecular potential for benzoic acid–water based on the test-particle model and statistical mechanical simulations of benzoic acid in aqueous solutions

B. Rode, K. Sagarik, Kritsana Sagarik, 2000 .

Spectroscopic investigation of the ternary system Cu(OAc)2/NH4OAc/HOAc

B. Rode, W. S. Kittl, 1980 .

Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .

Model calculations on Zn(II)/Cd(II) interaction with nucleic bases

B. Rode, M. Probst, S. Trisak, 1990 .

The effect of clay structure on peptide bond formation catalysis

B. Rode, J. Bujdák, 1999 .

Structure of Liquid N,N-Dimethylformamide Studied by Means of X-Ray Diffraction

B. Rode, S. Ishiguro, H. Ohtaki, 1983 .

Quantum chemical calculations on structure and bonding of macrocyclic complexes of Li(I) and Na(I)

B. Rode, S. Hannongbua, 1985 .

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment.

Christoph B. Messner, C. Huck, B. Rode, 2013, The journal of physical chemistry letters.

Monte Carlo simulations of copper chloride solutions at various concentrations including full 3-body correction terms

B. Rode, N. Texler, 1997 .

Spectroscopic investigations of chelate complexes with dicarbonyl ligands

B. Rode, H. Kraft, 1981 .

Ab initio calculations concerning the reaction mechanism of the copper(II) catalyzed glycine condensation in aqueous sodium chloride solution

B. Rode, K. Liedl, 1992 .

On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study.

B. Rode, T. Hofer, I. Persson, 2012, Dalton transactions.

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2008, J. Comput. Chem..

Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study

B. Rode, Viwat Vchirawongkwin, I. Persson, 2007 .

Quantum-chemical investigations on the interaction of alkaline-earth-metal ions with macrocyclic compounds

B. Rode, S. Hannongbua, 1985 .

Molecular dynamic simulations of a liquid formamide and N,N-dimethylformamide with new quantum mechanical potential

B. Rode, L. P. Safonova, Y. Puhovski, 2003 .

Salt-Induced Peptide Formation in Chemical Evolution: Building Blocks Before RNA – Potential of Peptide Splicing Reactions

B. Rode, T. Jakschitz, Daniel Fitz, 2011 .

The First Steps of Chemical Evolution towards the Origin of Life

Daniel Fitz, Thomas Jakschitz, B. Rode, 2007, Chemistry & biodiversity.

Computer simulation of Na+ and Cl− ions solvation in aqueous mixtures of formamide☆

B. Rode, Y. Puhovski, 2001 .

Selective adsorption and chiral amplification of amino acids in vermiculite clay-implications for the origin of biochirality.

B. Rode, T. Jakschitz, Daniel Fitz, 2010, Physical chemistry chemical physics : PCCP.

Hydroxylamine–water: intermolecular potential function and simulation of hydrated NH2OH

B. Rode, S. Vizoso, Michael G. Heinzle, 1994 .

Metal NMR investigations on the binding of dicarbonyl-ligands to alkali and alkaline earth ions

B. Rode, P. Peringer, H. Kraft, 1981 .

Magnesium and lithium complexation by 1,4,7,10-tetraazacyclododecane

B. Rode, M. Probst, Vithaya Ruangpornvisuti, 1988 .

A Monte Carlo study on the hydration of a macrocyclic magnesium complex

B. Rode, M. Probst, Vithaya Ruangpornvisuti, 1987 .

Cation binding effect on hydrogen bonded dimer of imidazole and water

B. Rode, J. Limtrakul, S. Hannongbua, 1987 .

Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester

B. Rode, J. Limtrakul, S. Hannongbua, 1986 .

Symmetry breaking and hydration structure of carbonate and nitrate in aqueous solutions: a study by ab initio quantum mechanical charge field molecular dynamics.

B. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2011, The journal of physical chemistry. B.

Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution

B. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2009 .

Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies

B. Rode, S. T. Moin, A. Weiss, 2014 .

Solvation energy and vibrational spectrum of sulfate in water : An ab initio quantum mechanical simulation

B. Rode, Viwat Vchirawongkwin, 2007 .

Structural arrangement and dynamics of the hydrated Mg2+: An ab initio QM/MM molecular dynamics simulation

B. Rode, Anan Tongraar, 2005 .

Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

An Interpretation of the “Molecular Space” on the Basis of Quantum Chemical Calculations of Hydrated Ions

B. Rode, S. Fujiwara, 1979 .

Molecular Dynamics Simulations of Aqueous Formamide Solution. 1. Structure of Binary Mixtures

B. Rode, Y. Puhovski, 1995 .

Structure and dynamics of liquid formamide

B. Rode, Y. Puhovski, 1995 .

Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation.

B. Randolf, B. Rode, T. Hofer, 2010, Inorganic chemistry.

Structure and dynamics of sulfate ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study.

B. Rode, Viwat Vchirawongkwin, I. Persson, 2007, The journal of physical chemistry. B.

The stability of bisulfite and sulfonate ions in aqueous solution characterized by hydration structure and dynamics.

B. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2012, The journal of physical chemistry. B.

A QMCF-MD investigation of the structure and dynamics of Ce4+ in aqueous solution.

B. Randolf, B. Rode, T. Hofer, 2012, Inorganic chemistry.

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD).

B. Randolf, B. Rode, T. Hofer, 2012, Physical chemistry chemical physics : PCCP.

Hydration of highly charged ions

B. Randolf, B. Rode, T. Hofer, 2011, Chemical physics letters.

Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD).

B. Randolf, B. Rode, T. Hofer, 2011, Physical chemistry chemical physics : PCCP.

Carbon dioxide in aqueous environment—A quantum mechanical charge field molecular dynamics study

B. Randolf, B. Rode, T. Hofer, 2011 .

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Syed Tarique Moin, Bernhard R. Randolf, 2011, J. Comput. Chem..

An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution

Bernd M. Rode, Viwat Vchirawongkwin, Chinapong Kritayakornupong, 2009, J. Comput. Chem..

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2009, J. Comput. Chem..

Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties

Bernd M. Rode, Viwat Vchirawongkwin, Andreas B. Pribil, 2009, J. Comput. Chem..

Simulations of Liquids and Solutions Based on Quantum Mechanical Forces

B. Randolf, B. Rode, T. Hofer, 2010 .

The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study

B. Randolf, B. Rode, T. Hofer, 2008 .

Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

B. Randolf, B. Rode, T. Hofer, 2008 .

Molecular Dynamics Simulation Methods including Quantum Effects

B. Randolf, B. Rode, T. Hofer, 2008 .

The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics

B. Rode, K. Liedl, Anan Tongraar, 1998 .

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure of glycine and zwitterionic glycine.

Milan Remko, B. Rode, M. Remko, 2006, The journal of physical chemistry. A.

Dynamical properties of water molecules in the hydration shells of Na+ and K+: ab initio QM/MM molecular dynamics simulations

Bernd M. Rode, Anan Tongraar, B. Rode, 2004 .

Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

Bernd M. Rode, Kritsana Sagarik, Anan Tongraar, 2002 .

The complex formation of calcium with aliphatic dipeptides

B. Rode, M. Raĭner, 1982 .

The Complex formation of cadmium(II) and mercury(II) with aliphatic dipeptides

B. Rode, M. Raĭner, 1982 .

The possible role of Cu(II) for the origin of life

B. Rode, Yuttana Suwannachot, 1999 .

The structure of liquid N-methylformamide by means of X-ray diffraction and ab initio LCGO-MO-SCF calculations

B. Rode, H. Ohtaki, S. Itoh, 1986 .

Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the Resulting Wavenumbers

C. Huck, B. Rode, G. Bonn, 2014, Molecules.

Ab initio study of the hydration of the glycine zwitterion

B. Rode, S. Hannongbua, S. Kokpol, 1988 .

Peptides and the origin of life.

B. Rode, B M Rode, 1999, Peptides.

Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water

VIWAT VCHIRAWONGKWIN, THOMAS S. HOFER, BERNHARD R. RANDOLF, 2007, J. Comput. Chem..

The effect of smectite composition on the catalysis of peptide bond formation

Bernd M. Rode, B. Rode, J. Bujdák, 1996, Journal of Molecular Evolution.

Peptide chain elongation: A possible role of montmorillonite in prebiotic synthesis of protein precursors

B. Rode, J. Bujdák, A. Eder, 1995, Origins of life and evolution of the biosphere.

Silica, Alumina, and Clay-Catalyzed Alanine Peptide Bond Formation

B. Rode, J. Bujdák, 1997, Journal of Molecular Evolution.

The hydration structure of the lithium ion

Hannes H. Loeffler, B. Rode, 2002 .

Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations

Hannes H. Loeffler, Bernd M. Rode, Christian F. Schwenk, 2001 .

Lanthanide-IMAC enrichment of carbohydrates and polyols.

B. Rode, M. Rainer, G. Bonn, 2014, Biomedical chromatography : BMC.

A new type of metal chelate affinity chromatography using trivalent lanthanide ions for phosphopeptide enrichment.

Christoph B. Messner, L. Huber, B. Rode, 2013, The Analyst.

Microstructure and species distribution of aqueous zinc chloride solutions: results from Monte Carlo simulations

B. Rode, S. Kokpol, Y. Yongyai, 1992 .

Structure and dynamics of chromatographically relevant Fe(III)-chelates.

Christoph B. Messner, C. Huck, B. Rode, 2014, The journal of physical chemistry. B.

Prebiotic formation of amino acids in a neutral atmosphere by electric discharge.

B. Rode, H. Reiner, K. Plankensteiner, 2004, Angewandte Chemie.

Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations.

B. Rode, K. Liedl, A. Cooper, 1999, Biophysical journal.

QM/MM dynamics of CH3COO(-)-water hydrogen bonds in aqueous solution.

B. Rode, Apirak Payaka, Anan Tongraar, 2010, The journal of physical chemistry. A.

Possible Origins of Biohomochirality

B. Rode, Daniel Fitz, H. Reiner, 2007 .

Structure and dynamics of the Th4+-ion in aqueous solution – An ab initio QMCF-MD study

B. Rode, A. Weiss, Lorenz R. Canaval, 2013 .

Structure of aqueous copper chloride solutions: results from Monte Carlo simulations at various concentrations

B. Rode, S. Islam, 1992 .

Silica, Alumina and Clay Catalyzed Peptide Bond Formation: Enhanced Efficiency of Alumina Catalyst

B. Rode, J. Bujdák, 1999, Origins of life and evolution of the biosphere.

The effect of reaction conditions on montmorillonite-catalysed peptide formation

B. Rode, J. Bujdák, H. Son, 1996 .

Montmorillonite catalyzed peptide bond formation: The effect of exchangeable cations

B. Rode, J. Bujdák, H. Son, 1996 .

Glycine oligomerization on silica and alumina

B. Rode, J. Bujdák, 1997 .

1,2-Carbon to nitrogen migrations. Part 2. Ab initio study on the rearrangement of (α-methylazo)alkyl isocyanates

B. Rode, K. Liedl, H. Gstach, 1994 .

Beryllium(II): the strongest structure-forming ion in water? A QMCF MD simulation study.

B. Randolf, B. Rode, T. Hofer, 2009, The journal of physical chemistry. B.

Coordination and ligand exchange dynamics of solvated metal ions

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005 .

Ab initio QM/MM MD simulations of the hydrated Ca2+ ion

B. Rode, C. F. Schwenk, 2004 .

Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2+

Christian F. Schwenk, B. Rode, C. F. Schwenk, 2003 .

1,2-Shift of Carbon to Electron-Deficient Nitrogen Is Not a Nucleophilic Rearrangement. Ab Initio Study on a 1,2-Rearrangement in 1,2,4-Triazolium Salts

B. Rode, K. Liedl, H. Gstach, 1994 .

Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

B. Rode, I. Shilov, V. A. Durov, 1999 .

The solvation structure of Li+ dissolved in formic acid. A nuclear magnetic relaxation study combined with LCGO‐MO‐SCF calculations

B. Rode, H. Weingärtner, H. Hertz, 1975 .

Investigation of the autoprotolysis-reactions of carboxylic acids by means of MO-SCF-calculations

B. Rode, A. Engelbrecht, 1973 .

Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations

Bernd M. Rode, Christian F. Schwenk, Anan Tongraar, 2003 .

The influence of small monovalent cations on neighbouring N…HO hydrogen bonds

B. Rode, Kritsana Sagarik, 1982 .

New insights into the Jahn-Teller effect through ab initio quantum-mechanical/molecular-mechanical molecular dynamics simulations of CuII in water.

Christian F. Schwenk, B. Rode, Bernd M Rode, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Influence of heteroligands on structural and dynamical properties of hydrated Cu2+: QM/MM MD simulations

Christian F. Schwenk, B. Rode, C. F. Schwenk, 2003 .

THE HYDRATION STRUCTURES OF F? AND CL?INVESTIGATED BY AB INITIO QM/MM MOLECULAR DYNAMICS SIMULATIONS

B. Rode, Anan Tongraar, 2003 .

Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD

B. Randolf, B. Rode, T. Hofer, 2012 .

Catalyzed peptide bond formation in the gas phase

Bernd M. Rode, Milan Remko, B. Rode, 2001 .

Bivalent cation binding effect on formation of the peptide bond

Bernd M. Rode, Milan Remko, B. Rode, 2000 .

Force constants, vibrational assignment and equilibrium geometry for isocyanic acid

B. Rode, P. Botschwina, E. Nachbaur, 1976 .

Thermodynamics of binding of Li+, Na+, Mg2+ and Zn2+ to Lewis bases in the gas phase

Bernd M. Rode, Milan Remko, B. Rode, 2000 .

Conformational analysis of Be(II) and Mg(II) complexes of N-acetyl alanine methyl ester

B. Rode, S. Hannongbua, S. Kokpol, 1989 .

The Origin of First Peptides on Earth: From Amino Acids to Homochiral Biomolecules

Bernd M. Rode, Daniel Fitz, Thomas Jakschitz, 2012 .

Prediction of IgE(Lb4)–ligand complex structures by automated docking

B. Rode, A. Gamper, K. Liedl, 1996, Journal of molecular recognition : JMR.

Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters

B. Rode, K. Liedl, T. Loerting, 1998 .

Selective enrichment of phosphopeptides by a metal–organic framework

Christoph B. Messner, C. Huck, B. Rode, 2013 .

Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions.

B. Randolf, B. Rode, T. Hofer, 2009, The journal of physical chemistry. A.

Possible Role of Copper and Sodium Chloride in Prebiotic Evolution of Peptides

B. Rode, M. Schwendinger, 1989 .

Elbow flexibility and ligand-induced domain rearrangements in antibody Fab NC6.8: large effects of a small hapten.

B. Rode, K. Liedl, K R Liedl, 2000, Biophysical journal.

Ligand-induced domain movement in an antibody Fab: molecular dynamics studies confirm the unique domain movement observed experimentally for Fab NC6.8 upon complexation and reveal its segmental flexibility.

B. Rode, K. Liedl, D. Linthicum, 1998, Journal of molecular biology.

Quantification and cytotoxicity of degradation products (chloropropanols) in sucralose containing e-liquids with propylene glycol and glycerol as base.

B. Rode, M. Rainer, G. Bonn, 2021, Toxicology and applied pharmacology.

A Combined QM/MM Molecular Dynamics Simulations Study of Nitrate Anion (NO3 - )i n

B. Rode, Anan Tongraar, Piyawan Tangkawanwanit, 2006 .

CHAPTER 207 – Prebiotic Peptides

B. Rode, K. Plankensteiner, 2006 .

Computational study of the cerium(III) ion in aqueous environment

B. Randolf, B. Rode, T. Hofer, 2012, Chemical physics letters.

The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study

Peter P. Passler, B. Rode, Lorenz R. Canaval, 2015 .

Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach

B. Randolf, B. Rode, T. Hofer, 2012, Chemical physics letters.

Molecular dynamics simulations of Hg2+ in aqueous solution including N-body effects

Bernd M. Rode, Chinapong Kritayakornupong, B. Rode, 2003 .

A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

Klaus R. Liedl, Teerakiat Kerdcharoen, Bernd M. Rode, 1996 .

Hydrogen transitions between (HF)n Cnh structures (n=2−5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters

B. Rode, K. Liedl, R. Kroemer, 1995 .

Calculation of sequence‐dependent free energies of hydration of dipeptides formed by alanine and glycine

Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, 2001, J. Comput. Chem..

The effect of metal ion bonding to amides on the character of the CN bond of the ligand molecule

B. Rode, R. Fussenegger, 1976 .

The interaction of cations with amides

B. Rode, H. Preuss, 1974 .

A “classical” chemical interpretation of the solvation reaction by means of localized indo molecular orbitals (ionic solvation in formic acid V)

B. Rode, 1974 .

Gold(I) and mercury(II)-isoelectronic ions with strongly different chemistry: ab initio QMCF molecular dynamics simulations of their hydration structure.

Andreas E. Ellmerer, B. Randolf, B. Rode, 2011, The journal of physical chemistry. B.

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of l-histidine and zwitterionic l-histidine

B. Rode, M. Remko, Daniel Fitz, 2010, Amino Acids.

Sr(II) in water: A labile hydrate with a highly mobile structure.

B. Randolf, B. Rode, T. Hofer, 2006, The journal of physical chemistry. B.

MD and MC simulations of hydrated manganous ion including three-body effects

Hannes H. Loeffler, B. Rode, Jorge Iglesias Yagüe, 2003 .

An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution.

Thomas S Hofer, B. Randolf, B. Rode, 2005, The Journal of chemical physics.

Zinc ion in water : intermolecular potential with approximate three-body correction and Monte Carlo simulation

B. Rode, S. Kokpol, Y. Yongyai, 1991 .

Characterization of dynamics and reactivities of solvated ions by ab initio simulations

Hung T. Tran, Thomas S. Hofer, Bernd M. Rode, 2004, J. Comput. Chem..

MONTE CARLO SIMULATIONS OF ZN(II) IN WATER INCLUDING THREE-BODY EFFECTS

Bernd M. Rode, B. Rode, Norbert R. Texler, 1996 .

Structure and dynamics of the hydrated palladium(II) ion in aqueous solution A QMCF MD simulation and EXAFS spectroscopic study

B. Randolf, B. Rode, T. Hofer, 2007 .

Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation

Bernd M. Rode, Chinapong Kritayakornupong, Kristof Plankensteiner, 2004, J. Comput. Chem..

Classical and QM/MM molecular dynamics simulations of Co2+ in water

Christian F. Schwenk, B. Rode, R. Armunanto, 2003 .

Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study.

B. Rode, T. Hofer, I. Persson, 2015, Inorganic chemistry.

Activated alumina as an energy source for peptide bond formation: Consequences for mineral-mediated prebiotic processes

B. Rode, J. Bujdák, 2001, Amino Acids.

Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water.

B. Randolf, B. Rode, T. Hofer, 2012, The journal of physical chemistry. A.

The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study

Peter P. Passler, B. Rode, Andreas O. Tirler, 2015 .

Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation.

B. Randolf, B. Rode, T. Hofer, 2011, Inorganic chemistry.

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

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

Reproducible quantification of ethanol in gasoline via a customized mobile near-infrared spectrometer.

C. Huck, B. Rode, G. Bonn, 2014, Analytica chimica acta.

Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine

Supa Hannongbua, Christoph A. Sotriffer, Bernd M. Rode, 1996 .

Photoelectron spectrum and CNDO/2 calculations of HNCO

B. Rode, E. Nachbaur, W. Kosmus, 1972 .

Quantum chemical investigations on the bonding of calcium(II) to aliphatic dipeptides

B. Rode, M. Probst, 1983 .

Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry

B. Randolf, B. Rode, T. Hofer, 2006 .

Monte Carlo simulation of liquid hydroxylamine using Ab initio intermolecular potential functions

B. Rode, Y. Michopoulos, 1992 .

Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study.

B. Randolf, B. Rode, T. Hofer, 2006, Physical chemistry chemical physics : PCCP.

The interaction of cations with alkyl substituted acetamide. HF SCF model calculations

B. Rode, D. Fuchs, 1981 .

Computational study of the hafnium (IV) ion in aqueous solution

Christoph B. Messner, B. Randolf, B. Rode, 2011 .

Structure and dynamics of the Zr(4+) ion in water.

Christoph B. Messner, B. Randolf, B. Rode, 2011, Physical chemistry chemical physics : PCCP.

Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate

B. Randolf, B. Rode, P. Pedevilla, 2012 .

Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.

B. Rode, A. Weiss, Bernd M Rode, 2014, Physical chemistry chemical physics : PCCP.

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Bernhard R. Randolf, Bernd M. Rode, Len Herald V. Lim, 2009, J. Comput. Chem..

Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation

B. Randolf, B. Rode, T. Hofer, 2009 .

Structure and dynamics of Co2+ in liquid ammonia: ab initio QM/MM molecular dynamics simulation

B. Randolf, B. Rode, R. Armunanto, 2004 .

Ag(I) ion in liquid ammonia

B. Randolf, B. Rode, R. Armunanto, 2004 .

Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations.

B. Rode, R. Armunanto, C. F. Schwenk, 2004, Journal of the American Chemical Society.

Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.

B. Rode, T. Hofer, S. T. Moin, 2013, The Journal of chemical physics.

Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2007, J. Comput. Chem..

Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution

Bernd M. Rode, Anan Tongraar, B. Rode, 2004 .

The role of non-additive contributions on the hydration shell structure of Mg2+ studied by Born–Oppenheimer ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

B. Rode, Anan Tongraar, 2001 .

A quantum chemical investigation of CO, NF, SO, CF2 and their combination products

B. Rode, F. Sladky, P. Mathies, 1982 .

Metal complex formation with dicarbonyl-ligands. Calculations on glyoxal complexes with alkali and alkaline earth metal ions

B. Rode, H. Kraft, 1979 .

MESQUAC: mixed electrostatic–quantum chemical approach to the description of large complexes

B. Rode, G. Reibnegger, 1979 .

Structure and dynamics of hydrated Ag+: An ab initio quantum mechanical/charge field simulation

B. Randolf, B. Rode, T. Hofer, 2010 .

Monte Carlo simulations of a magnesium ion in liquid ammonia

B. Rode, S. Hannongbua, 1992 .

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure and properties of L-arginine and zwitterionic L-arginine.

B. Rode, M. Remko, Daniel Fitz, 2008, The journal of physical chemistry. A.

Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2+

Hannes H. Loeffler, Christian F. Schwenk, B. Rode, 2003 .

Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

Hannes H. Loeffler, B. Rode, Y. Inada, 2002 .

Structure and dynamics of metal ions in solution: QM/MM molecular dynamics simulations of Mn(2+) and V(2+).

Hannes H. Loeffler, B. Rode, C. F. Schwenk, 2003, Journal of the American Chemical Society.

Simulation of electronic excitation in the liquid state by quantum mechanical charge field molecular dynamics

B. Randolf, B. Rode, T. Hofer, 2012 .

The hydration structure of Pd(II) in aqueous solution obtained from a QMCF MD simulation

B. Randolf, B. Rode, T. Hofer, 2006 .

The Jahn-Teller effect of the TiIII ion in aqueous solution: extended ab initio QM/MM molecular dynamics simulations.

Chinapong Kritayakornupong, Kristof Plankensteiner, B. Rode, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum chemical aspects of the chelate effect in complexes

B. Rode, 1974 .

Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study.

B. Randolf, B. Rode, T. Hofer, 2009, The journal of physical chemistry. A.

Salt induced peptide formation: on the selectivity of the copper induced peptide formation under possible prebiotic conditions

B. Rode, K. Liedl, R. Kroemer, 1995 .

Investigations on the mechanism of the salt-induced peptide formation

B. Rode, M. Schwendinger, 2005, Origins of life and evolution of the biosphere.

Electronic cigarettes – an important progress or just another risk for health?

B. Rode, R. Gstir, T. Jakschitz, 2020 .

QUANTUM CHEMICAL INVESTIGATIONS ON GROUP IA AND IIA METAL ION-DNA BASE COMPLEXES

B. Rode, K. P. Sagarik, 1983 .

Structure, Reaction Enthalpies, Entropies, and Free Energies of Cation−Molecule Complexes. A Theoretical Study by Means of the ab Initio Complete Basis Set CBS-Q Method

Klaus R. Liedl, Bernd M. Rode, Milan Remko, 1998 .

Molecular modelling of the antiarrhythmic-receptor interaction

B. Rode, S. Scheiner, M. Remko, 1994 .

The Structure of Hydroxylamine – Water Mixtures

B. Rode, S. Vizoso, 1995 .

Cation binding effect on hydrogen bonding and the energetics of proton transfer in the system (CH3)3NH+…−OCOH

B. Rode, K. Liedl, M. Remko, 1995 .

Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4

Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, 1996, J. Comput. Aided Mol. Des..

Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking.

B. Rode, A. Gamper, K. Liedl, 1996, Molecular immunology.

BORN-OPPENHEIMER AB INITIO QM/MM DYNAMICS SIMULATIONS OF NA+ AND K+ IN WATER : FROM STRUCTURE MAKING TO STRUCTURE BREAKING EFFECTS

Klaus R. Liedl, Bernd M. Rode, Anan Tongraar, 1998 .

REACTION-PATH DYNAMICS OF HYDROXYL RADICAL REACTIONS WITH ETHANE AND HALOETHANES

Klaus R. Liedl, Bernd M. Rode, Aleksandar Sabljic, 1997 .

Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study.

B. Randolf, B. Rode, T. Hofer, 2006, The journal of physical chemistry. B.

How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article)

B. Rode, T. Hofer, 2006 .

The Combination of Salt Induced Peptide Formation Reaction and Clay Catalysis: A Way to Higher Peptides under Primitive Earth Conditions

B. Rode, J. Bujdák, Yuttana Suwannachot, 1999, Origins of life and evolution of the biosphere.

The influence of the Jahn-Teller effect and of heteroligands on the reactivity of Cu2+.

B. Rode, C. F. Schwenk, 2003, Chemical communications.

Classical Versus Quantum Mechanical Simulations: The Accuracy of Computer Experiments in Solution Chemistry

Christian F. Schwenk, B. Randolf, B. Rode, 2004 .

Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs

Bernd M. Rode, Vu Nguyen-Cong, V. Nguyen-Cong, 1989, J. Chem. Inf. Comput. Sci..

Copper-catalyzed amino acid condensation in water — A simple possible way of prebiotic peptide formation

B. Rode, M. Schwendinger, 1990, Origins of life and evolution of the biosphere.

Complex formation in the blood of Helix pomatia

E. Werner, B. Rode, 1983 .

Quantitative Electronic Structure-Activity Relations: The Influence of Basis Set Selection on Prediction Quality

B. Rode, M. Spetea, H. Schmidhammer, 2003 .

The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study

Peter P. Passler, B. Rode, 2015 .

Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies

Peter P. Passler, B. Rode, 2015 .

Revisiting the hydration of Pb(II): a QMCF MD approach.

B. Randolf, B. Rode, T. Hofer, 2009, The journal of physical chemistry. B.

Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study

D. Xenides, B. Randolf, B. Rode, 2006 .

Automated docking of ligands to antibodies: methods and applications.

C. Sotriffer, B. Rode, K. Liedl, 2000, Methods.

“Structure Breaking” Effect of Hydrated Cs+

Thomas S. Hofer, Bernd M. Rode, Christian F. Schwenk, 2004 .

Chemical evolution toward the origin of life

B. Rode, Daniel Fitz, H. Reiner, 2007 .

Selective adsorption and reactivity of dipeptide stereoisomers in clay mineral suspension.

Milan Remko, B. Rode, M. Remko, 2006, Journal of colloid and interface science.

Combined QM/MM MD study of HCOO(-)-water hydrogen bonds in aqueous solution.

B. Rode, Apirak Payaka, Anan Tongraar, 2009, The journal of physical chemistry. A.

Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution--extended ab initio QM/MM MD simulations.

B. Randolf, B. Rode, T. Hofer, 2005, Physical chemistry chemical physics : PCCP.

An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

B. Randolf, B. Rode, T. Hofer, 2012 .

The influence of Mg2+ ion on the hydrogen bonds of the adeninethymine base pair

B. Rode, Kritsana Sagarik, 1983 .

THE INFLUENCE OF MAGNESIUM(2+) ION ON THE HYDROGEN BONDS OF THE ADENINE-THYMINE BASE PAIR

B. Rode, K. P. Sagarik, 1983 .

Metal ion influence on hydrogen bonds in solvent and ligands

B. Rode, 1983 .

The influence of small monovalent cations on the hydrogen bonds of base pairs of DNA

B. Rode, K. P. Sagarik, 1983 .

ESR and titrimetric investigation of ATPcopper solutions

E. Werner, B. Rode, 1983 .

Are prions a relic of an early stage of peptide evolution?☆

C. Sotriffer, B. Rode, Alessandro Righi, 1999, Peptides.

Be(II) in aqueous solution--an extended ab initio QM/MM MD study.

Thomas S Hofer, B. Randolf, B. Rode, 2006, Physical chemistry chemical physics : PCCP.

Mutual Amino Acid Catalysis in Salt-Induced Peptide Formation Supports this Mechanism's Role in Prebiotic Peptide Evolution

B. Rode, Yuttana Suwannachot, 1999, Origins of life and evolution of the biosphere.

Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.

B. Rode, T. Hofer, S. T. Moin, 2013, The Journal of chemical physics.

Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment.

Christoph B. Messner, C. Huck, B. Rode, 2013, The journal of physical chemistry letters.

Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water.

B. Randolf, B. Rode, T. Hofer, 2012, The journal of physical chemistry. A.

Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD).

B. Randolf, B. Rode, T. Hofer, 2011, Physical chemistry chemical physics : PCCP.

Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study.

B. Randolf, B. Rode, A. Bhattacharjee, 2010, Physical chemistry chemical physics : PCCP.

Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.

B. Randolf, B. Rode, T. Hofer, 2010, Physical chemistry chemical physics : PCCP.

Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study.

B. Randolf, B. Rode, T. Hofer, 2010, Physical chemistry chemical physics : PCCP.

Hydrolysis of As(III): A femtosecond process

B. Randolf, B. Rode, T. Hofer, 2009 .

The influence of heteroligands on the reactivity of Ni2+ in solution.

Christian F. Schwenk, B. Randolf, B. Rode, 2005, Physical chemistry chemical physics : PCCP.

Influence of electron correlation effects on the solvation of Cu2+.

Christian F. Schwenk, B. Rode, 2004, Journal of the American Chemical Society.

The influence of hydration on the rotational barriers of glycine

B. Rode, Prayong B. Doungdee, Sirirat U. Kopkol, 1987 .

Raman-spectroscopic investigations of ion—solvent interactions in concentrated solutions of LiCl in formic acid

B. Rode, 1975 .

17O, 13C and 1H nuclear magnetic resonance investigations on ion–solvent interactions in N,N-dimethylformamide

B. Rode, R. Fujikura, 1982 .

The role of second shell quantum effects on the preferential solvation of Li+ in aqueous ammonia: An extended ab initio QM/MM MD simulation with enlarged QM region

B. Rode, Anan Tongraar, 2008 .

The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2006 .

Structure‐breaking effects of solvated Rb(I) in dilute aqueous solution—An ab initio QM/MM MD approach

Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode, 2005, J. Comput. Chem..

Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

Bernd M. Rode, Anan Tongraar, B. Rode, 2005 .

The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach.

B. Rode, T. Hofer, 2004, The Journal of chemical physics.

Ultrafast ligand exchange rates determined by ab initio QM/MM molecular dynamics

Christian F. Schwenk, B. Rode, M. Loferer, 2003 .

Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

Bernd M. Rode, Chinapong Kritayakornupong, Kristof Plankensteiner, 2003 .

Dynamics of the solvation process of Ca2+ in water

Hannes H. Loeffler, Christian F. Schwenk, B. Rode, 2001 .

Preferential solvation study: Solvation of sodium chloride in water-hydroxylamine mixtures

B. Rode, S. Vizoso, 1996 .

Monte Carlo studies of the structure of NaCl aqueous solution at three different concentrations

B. Rode, M. Probst, J. Limtrakul, 1985 .

Monte Carlo Simulation of Liquid Hydroxylamine: Structure and Physical Properties

B. Rode, Y. Michopoulos, 1991 .

A combined QM/MM molecular dynamics simulations study of nitrate anion (NO3-) in aqueous solution.

B. Rode, Anan Tongraar, Piyawan Tangkawanwanit, 2006, The journal of physical chemistry. A.

Many-Body Effects in Combined Quantum Mechanical/Molecular Mechanical Simulations of the Hydrated Manganous Ion

Hannes H. Loeffler, B. Rode, A. Yagüe, 2002 .

Classical and Mixed Quantum Mechanical/Molecular Mechanical Simulation of Hydrated Manganous Ion

Hannes H. Loeffler, B. Rode, Jorge Iglesias Yagüe, 2001 .

Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures

Rudolf H. Winger, Klaus R. Liedl, Peter Wolschann, 1998, J. Comput. Aided Mol. Des..

Interaction of local anaesthetics with an anionic receptor site. An ab initio SCF study on procaine, lidocaine, tocainide and mexiletine and their HCO2− complexes

B. Rode, K. Liedl, M. Remko, 1995 .

Glycine and Diglycine as Possible Catalytic Factors in the Prebiotic Evolution of Peptides

B. Rode, K. Plankensteiner, Alessandro Righi, 2002, Origins of life and evolution of the biosphere.

Evaporation cycle experiments — A simulation of salt-induced peptide synthesis under possible prebiotic conditions

B. Rode, K. Liedl, A. Eder, 1993, Origins of life and evolution of the biosphere.

HPLC and electrochemical investigations of the salt-induced peptide formation from glycine, alanine, valine and aspartic acid under possible prebiotic conditions

B. Rode, A. Eder, Somporn Saetia, 1993 .

Salt-induced peptide formation from amino acids in the presence of clays and related catalysts

B. Rode, J. Bujdák, Yuttana Suwannachot, 1998 .

Amino acid sequence preferences of the salt-induced peptide formation reaction in comparison to archaic cell protein composition

B. Rode, A. Eder, Y. Yongyai, 1997 .

Solvent structures around Na+ and Cl− ions in water

B. Rode, J. Limtrakul, 1985 .

Transition state model for water exchange in the first solvation shell of hydrated cations according to quantum chemical calculations

B. Rode, G. Reibnegger, S. Fujiwara, 1980 .

Structure and acidity of carbamic acid, and its thio, dithio and sila dervatives

B. Rode, K. Liedl, M. Remko, 1993 .

QM/MM MD simulations of iodide ion (I(-)) in aqueous solution: a delicate balance between ion-water and water-water H-bond interactions.

B. Rode, S. Hannongbua, Anan Tongraar, 2010, The journal of physical chemistry. A.

Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna.

Klaus R Liedl, B. Rode, K. Liedl, 2003, Journal of medicinal chemistry.

3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA).

Somsak Tonmunphean, Zaheer-ul-Haq, B. Rode, 2003, Bioorganic & medicinal chemistry letters.

Solvation of lithium chloride in water–hydroxylamine mixtures: A theoretical investigation by means of Monte Carlo simulations

B. Rode, S. Hannongbua, Yuttana Suwannachot, 1995 .