Bernd Michael Rode
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Austrian chemist
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Chemistry
Bernd Michael Rode's Degrees
- PhD Chemistry University of Vienna
- Masters Chemistry University of Vienna
- Bachelors Chemistry University of Vienna
Why Is Bernd Michael Rode Influential?
(Suggest an Edit or Addition)According to Wikipedia, Bernd Michael Rode was an Austrian professor of chemistry at the University of Innsbruck and founder of the Austrian-South-East-Asian Academic University Network . Prof. Rode retired in 2011 but remained actively involved in teaching and research as well as in the thesis supervision.
Bernd Michael Rode'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
- Peptides and the origin of life1 (1999) (252)
- Characterization of dynamics and reactivities of solvated ions by ab initio simulations (2004) (212)
- BORN-OPPENHEIMER AB INITIO QM/MM DYNAMICS SIMULATIONS OF NA+ AND K+ IN WATER : FROM STRUCTURE MAKING TO STRUCTURE BREAKING EFFECTS (1998) (174)
- Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes (2006) (157)
- A QM/MM simulation method applied to the solution of Li+ in liquid ammonia (1996) (136)
- Coordination and ligand exchange dynamics of solvated metal ions (2005) (132)
- Molecular dynamics and X-ray investigation of an aqueous CaCl2 solution (1985) (131)
- Peptides and the origin of life. (1999) (127)
- Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure of glycine and zwitterionic glycine. (2006) (113)
- 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 (2001) (108)
- The hydration structure of the lithium ion (2002) (102)
- Structure of Liquid N,N-Dimethylformamide Studied by Means of X-Ray Diffraction (1983) (100)
- Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study (2007) (99)
- Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics (1997) (95)
- Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study. (2005) (87)
- Juliflorine: a potent natural peripheral anionic-site-binding inhibitor of acetylcholinesterase with calcium-channel blocking potential, a leading candidate for Alzheimer's disease therapy. (2005) (86)
- The Structure of Liquid Formamide Studied by Means of X-Ray Diffraction and ab Initio LCGO-MO-SCF Calculations (1983) (83)
- Possible Role of Copper and Sodium Chloride in Prebiotic Evolution of Peptides (1989) (82)
- Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions. (2009) (77)
- Automated docking of ligands to antibodies: methods and applications. (2000) (77)
- “Structure Breaking” Effect of Hydrated Cs+ (2004) (74)
- Silica, Alumina, and Clay-Catalyzed Alanine Peptide Bond Formation (1997) (72)
- Chapter 7 - Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions (2010) (70)
- Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2+ (2003) (68)
- Structure and dynamics of hydrated ions—new insights through quantum mechanical simulations (2003) (68)
- Silica, Alumina and Clay Catalyzed Peptide Bond Formation: Enhanced Efficiency of Alumina Catalyst (1999) (67)
- The Combination of Salt Induced Peptide Formation Reaction and Clay Catalysis: A Way to Higher Peptides under Primitive Earth Conditions (1999) (63)
- Reproducible quantification of ethanol in gasoline via a customized mobile near-infrared spectrometer. (2014) (62)
- The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics (1998) (62)
- New insights into the Jahn-Teller effect through ab initio quantum-mechanical/molecular-mechanical molecular dynamics simulations of CuII in water. (2003) (62)
- The influence of Li+, Na+, Mg2+, Ca2+, and Zn2+ ions on the hydrogen bonds of the Watson–Crick base pairs (1990) (60)
- The structure of liquid N-methylformamide by means of X-ray diffraction and ab initio LCGO-MO-SCF calculations (1986) (60)
- Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study (2008) (56)
- 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 (2010) (55)
- 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 (2011) (55)
- Structure and dynamics of liquid formamide (1995) (54)
- Amino acids on the rampant primordial Earth: Electric discharges and the hot salty ocean (2006) (54)
- THE HYDRATION STRUCTURES OF F? AND CL?INVESTIGATED BY AB INITIO QM/MM MOLECULAR DYNAMICS SIMULATIONS (2003) (54)
- Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study (2006) (54)
- An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution. (2005) (54)
- Simulations of Liquids and Solutions Based on Quantum Mechanical Forces (2010) (52)
- Investigation of Cu2+Hydration and the Jahn-Teller Effect in Solution by QM/MM Monte Carlo Simulations (1999) (52)
- Prebiotic formation of amino acids in a neutral atmosphere by electric discharge. (2004) (51)
- The effect of clay structure on peptide bond formation catalysis (1999) (51)
- Copper-catalyzed amino acid condensation in water — A simple possible way of prebiotic peptide formation (1990) (50)
- Structure and Dynamics of Metal Ions in Solution: QM/MM Molecular Dynamics Simulations of Mn2+ and V2+ (2003) (49)
- Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations (2002) (49)
- Glycine and Diglycine as Possible Catalytic Factors in the Prebiotic Evolution of Peptides (2002) (48)
- Symmetry breaking and hydration structure of carbonate and nitrate in aqueous solutions: a study by ab initio quantum mechanical charge field molecular dynamics. (2011) (47)
- The effect of smectite composition on the catalysis of peptide bond formation (1996) (45)
- Hydration of highly charged ions (2011) (45)
- Molecular Dynamics Simulations of Aqueous Formamide Solution. 1. Structure of Binary Mixtures (1995) (44)
- Peptide chain elongation: A possible role of montmorillonite in prebiotic synthesis of protein precursors (1995) (44)
- How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article) (2006) (43)
- Sr(II) in water: A labile hydrate with a highly mobile structure. (2006) (43)
- Salt-induced formation of mixed peptides under possible prebiotic conditions (1991) (42)
- Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna. (2003) (42)
- Evaporation cycle experiments — A simulation of salt-induced peptide synthesis under possible prebiotic conditions (1993) (42)
- Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters (1998) (41)
- 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. (2008) (41)
- The possible role of Cu(II) for the origin of life (1999) (41)
- The complex formation of Cu(II) with mono- and di-ethanolamine in aqueous solution (1986) (41)
- A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions. (2010) (41)
- The First Steps of Chemical Evolution towards the Origin of Life (2007) (41)
- Structure and dynamics of solvated Sn(II) in aqueous solution: an ab initio QM/MM MD approach. (2005) (40)
- QM/MM Molecular Dynamics Simulation of the Structure of Hydrated Fe(II) and Fe(III) Ions (2003) (40)
- Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation (1999) (40)
- Librational, vibrational, and exchange motions of water molecules in aqueous Ni(II) solution: classical and QM/MM molecular dynamics simulations (2002) (40)
- 3D-QSAR CoMFA studies on bis-coumarine analogues as urease inhibitors: a strategic design in anti-urease agents. (2008) (39)
- Salt induced peptide formation: on the selectivity of the copper induced peptide formation under possible prebiotic conditions (1995) (39)
- Structure‐breaking effects of solvated Rb(I) in dilute aqueous solution—An ab initio QM/MM MD approach (2005) (39)
- Structure and dynamics of the U4+ ion in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics study. (2009) (39)
- Structural arrangement and dynamics of the hydrated Mg2+: An ab initio QM/MM molecular dynamics simulation (2005) (39)
- A combined QM/MM molecular dynamics simulations study of nitrate anion (NO3-) in aqueous solution. (2006) (39)
- Structural and dynamical properties and vibrational spectra of bisulfate ion in water: a study by Ab initio quantum mechanical charge field molecular dynamics. (2010) (38)
- Structure and dynamics of the hydrated palladium(II) ion in aqueous solution A QMCF MD simulation and EXAFS spectroscopic study (2007) (38)
- Prebiotic Chemistry: The Amino Acid and Peptide World (2005) (38)
- MONTE CARLO SIMULATIONS OF ZN(II) IN WATER INCLUDING THREE-BODY EFFECTS (1996) (38)
- Preferential amino acid sequences in alumina-catalyzed peptide bond formation. (2002) (38)
- 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. (2005) (38)
- Dynamical properties of water molecules in the hydration shells of Na+ and K+: ab initio QM/MM molecular dynamics simulations (2004) (37)
- Al(III) hydration revisited. An ab initio quantum mechanical charge field molecular dynamics study. (2008) (37)
- Thermodynamics of binding of Li+, Na+, Mg2+ and Zn2+ to Lewis bases in the gas phase (2000) (37)
- Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study. (2009) (37)
- Structure and dynamics of hydrated Ag (I): Ab initio quantum mechanical-molecular mechanical molecular dynamics simulation (2003) (36)
- A new type of metal chelate affinity chromatography using trivalent lanthanide ions for phosphopeptide enrichment. (2013) (36)
- Beryllium(II): the strongest structure-forming ion in water? A QMCF MD simulation study. (2009) (36)
- Possible Origins of Biohomochirality (2007) (36)
- Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach (2005) (36)
- Glycine oligomerization on silica and alumina (1997) (36)
- The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach. (2004) (35)
- 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 (2001) (35)
- Selective enrichment of phosphopeptides by a metal–organic framework (2013) (35)
- REACTION-PATH DYNAMICS OF HYDROXYL RADICAL REACTIONS WITH ETHANE AND HALOETHANES (1997) (34)
- Chemical evolution toward the origin of life (2007) (34)
- Structure and dynamics of La(III) in aqueous solution An ab initio QM/MM MD approach (2006) (34)
- Bivalent cation binding effect on formation of the peptide bond (2000) (34)
- Stereoselective differentiation in the Salt-induced Peptide Formation reaction and its relevance for the origin of life (2005) (34)
- Influence of electron correlation effects on the solvation of Cu2+. (2004) (33)
- Activated alumina as an energy source for peptide bond formation: Consequences for mineral-mediated prebiotic processes (2001) (33)
- Molecular dynamic simulations of a liquid formamide and N,N-dimethylformamide with new quantum mechanical potential (2003) (33)
- Reactions of Cu(II) with glycine and glycylglycine in aqueous solution at high concentrations of sodium chloride (1990) (33)
- Selective adsorption and chiral amplification of amino acids in vermiculite clay-implications for the origin of biochirality. (2010) (33)
- 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. (2012) (32)
- The hydrated platinum(ii) ion in aqueous solution--a combined theoretical and EXAFS spectroscopic study. (2009) (32)
- Dynamics in the hydration shell of Hg2+ ion: classical and ab initio QM/MM molecular dynamics simulations (2003) (32)
- Classical and Mixed Quantum Mechanical/Molecular Mechanical Simulation of Hydrated Manganous Ion (2001) (32)
- Ab initio QM/MM MD simulations of the hydrated Ca2+ ion (2004) (32)
- Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine (1996) (31)
- Local density corrected three-body distribution functions for probing local structure reorganization in liquids. (2008) (31)
- 3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA). (2003) (31)
- Elbow flexibility and ligand-induced domain rearrangements in antibody Fab NC6.8: large effects of a small hapten. (2000) (31)
- Revisiting the hydration of Pb(II): a QMCF MD approach. (2009) (30)
- Dynamics of the solvation process of Ca2+ in water (2001) (30)
- The basics of theoretical and computational chemistry (2007) (30)
- Indications towards a stereoselectivity of the salt-induced peptide formation reaction (2004) (30)
- Alumina catalyzed reactions of amino acids (2003) (29)
- Structure and dynamics of the Zr(4+) ion in water. (2011) (29)
- Zinc ion in water : intermolecular potential with approximate three-body correction and Monte Carlo simulation (1991) (29)
- The effect of Ca2+ and Cl− on the intramolecular vibrational frequencies of water (1984) (29)
- Montmorillonite catalyzed peptide bond formation: The effect of exchangeable cations (1996) (29)
- Catalysis of Dialanine Formation by Glycine in the Salt-Induced Peptide Formation Reaction. (1998) (29)
- Investigations on the mechanism of the salt-induced peptide formation (2005) (29)
- Catalyzed peptide bond formation in the gas phase (2001) (29)
- Chemical evolution from simple inorganic compounds to chiral peptides. (2012) (29)
- The influence of Mg2+ ion on the hydrogen bonds of the adeninethymine base pair (1983) (28)
- Molecular dynamics simulations of aqueous formamide solution. II. Dynamics of solvent molecules (1995) (28)
- Binding of zinc and cadmium to human serum albumin. (1990) (28)
- Salt-induced peptide formation from amino acids in the presence of clays and related catalysts (1998) (28)
- Ab initio calculations concerning the reaction mechanism of the copper(II) catalyzed glycine condensation in aqueous sodium chloride solution (1992) (28)
- Dynamical properties of the water molecules in the hydration shells of Fe(II) and Fe(III) ions: ab initio QM/MM molecular dynamics simulations (2003) (28)
- Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation (2004) (27)
- Mutual Amino Acid Catalysis in Salt-Induced Peptide Formation Supports this Mechanism's Role in Prebiotic Peptide Evolution (1999) (27)
- Molecular dynamics simulations of Hg2+ in aqueous solution including N-body effects (2003) (27)
- 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 (2004) (27)
- Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction (2009) (27)
- MONTE CARLO SIMULATIONS OF CU(II) IN WATER WITH 3-BODY POTENTIAL (1995) (27)
- Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water (2008) (27)
- 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 (1998) (27)
- SOLVATION OF CU2+ IN LIQUID AMMONIA : MONTE CARLO SIMULATION INCLUDING THREE-BODY CORRECTIONS (1999) (27)
- Amino acid sequence preferences of the salt-induced peptide formation reaction in comparison to archaic cell protein composition (1997) (26)
- Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti3+, Cr3+, and Co3+ (2002) (26)
- The stability of [Zn(NH(3))(4)](2+) in water: A quantum mechanical/molecular mechanical molecular dynamics study. (2010) (25)
- Influence of heteroligands on structural and dynamical properties of hydrated Cu2+: QM/MM MD simulations (2003) (25)
- Discharge experiments simulating chemical evolution on the surface of Titan (2007) (25)
- The Jahn-Teller effect of the TiIII ion in aqueous solution: extended ab initio QM/MM molecular dynamics simulations. (2004) (25)
- QM/MM MD simulation of hydrated vanadium(II) ion (2002) (25)
- Structure and dynamics of Au+ ion in aqueous solution: ab initio QM/MM MD simulations. (2004) (25)
- Are prions a relic of an early stage of peptide evolution?☆ (1999) (25)
- 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 (2004) (24)
- Structure and dynamics of the Cd2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation (2003) (24)
- Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components (1999) (24)
- Peptide Bond Formation on the Surface of Activated Alumina: Peptide Chain Elongation (2003) (24)
- A study of the Be2+—H2O system by means of ab initio calculations (1986) (24)
- Effects of Many-Body Interactions on the Preferential Solvation of Mg2+ in Aqueous Ammonia Solution: A Born−Oppenheimer ab Initio QM/MM Dynamics Study (2001) (24)
- The effect of metal ion bonding to amides on the character of the CN bond of the ligand molecule (1976) (24)
- Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution (2005) (23)
- Solvation energy and vibrational spectrum of sulfate in water : An ab initio quantum mechanical simulation (2007) (23)
- Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach (2012) (23)
- Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4 (1996) (23)
- Structure and dynamics of sulfate ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study. (2007) (22)
- The complex formation of copper(II) with GHL and HSA (1984) (22)
- The catalytic effect of L- and D-histidine on alanine and lysine peptide formation. (2008) (22)
- QM/MM dynamics of CH3COO(-)-water hydrogen bonds in aqueous solution. (2010) (22)
- Molecular dynamics simulations of a potassium ion and an iodide ion in liquid ammonia (1997) (22)
- 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. (1998) (22)
- CuII in liquid ammonia: An approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulation (2004) (22)
- Catalytically Increased Prebiotic Peptide Formation: Ditryptophan, Dilysine, and Diserine (2005) (22)
- Combined QM/MM MD study of HCOO(-)-water hydrogen bonds in aqueous solution. (2009) (21)
- Large Curvature Tunneling Effects Reveal Concerted Hydrogen Exchange Rates in Cyclic Hydrogen Fluoride Clusters Comparable to Carboxylic Acid Dimers (1998) (21)
- What Is the Solvation Number of Na + in Ammonia? An Ab Initio QM/MM Molecular Dynamics Study (2000) (21)
- Catalytic effects of glycine on prebiotic divaline and diproline formation (2005) (21)
- Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations (2002) (21)
- Preferential Solvation of Li+in 18.45 Aqueous Ammonia: A Born-Oppenheimer ab Initio Quantum Mechanics/Molecular Mechanics MD Simulation (1999) (21)
- The complex formation of Cu(II) with triethanolamine in aqueous solution (1985) (21)
- 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 (1996) (21)
- NEW INSIGHTS INTO THE DYNAMICS OF CONCERTED PROTON TUNNELING IN CYCLIC WATER AND HYDROGEN FLUORIDE CLUSTERS (1997) (21)
- Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study. (2010) (21)
- The complex formation of copper(II) with GHL and related peptides (1984) (21)
- The influence of small monovalent cations on the hydrogen bonds of base pairs of DNA (1983) (20)
- The interaction of cations with amides (1974) (20)
- 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. (2013) (20)
- Structure and gas-phase acidity of oxalic acid and its disila derivative. A theoretical study by means of the DFT quantum theoretical method (1996) (20)
- Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties (2009) (20)
- Quantum chemical aspects of the chelate effect in complexes (1974) (20)
- QM/MM MD simulations of iodide ion (I(-)) in aqueous solution: a delicate balance between ion-water and water-water H-bond interactions. (2010) (20)
- Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). (2011) (20)
- Be(II) in aqueous solution--an extended ab initio QM/MM MD study. (2006) (20)
- A QMCF-MD investigation of the structure and dynamics of Ce4+ in aqueous solution. (2012) (20)
- From Earth's Primitive Atmosphere to Chiral Peptides – The Origin of Precursors for Life (2004) (20)
- Structure of methanol-methanol associates in dilute methanol-water mixtures from molecular dynamics simulation (2001) (20)
- An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water (2012) (20)
- The influence of heteroligands on the reactivity of Ni2+ in solution. (2005) (19)
- Classical and QM/MM molecular dynamics simulations of Co2+ in water (2003) (19)
- AB INITIO STUDY OF DECOMPOSITION OF CARBAMIC ACID AND ITS THIO AND SILA DERIVATIVES (1995) (19)
- Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation (2003) (19)
- Transition state model for water exchange in the first solvation shell of hydrated cations according to quantum chemical calculations (1980) (19)
- The effect of reaction conditions on montmorillonite-catalysed peptide formation (1996) (19)
- Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: a QM/MM MD study. (2007) (18)
- A Quantum Chemical Analysis of the Structural Entities in Aqueous Sodium Chloride Solution and Their Concentration Dependence (1985) (18)
- Intermolecular potential function for methanol dimer interactions from ab initio calculations (1992) (18)
- The influence of small monovalent cations on neighbouring N…HO hydrogen bonds (1982) (18)
- Structure and dynamics of hydrated Ag+: An ab initio quantum mechanical/charge field simulation (2010) (18)
- The Possible Influence of L‐Histidine on the Origin of the First Peptides on the Primordial Earth (2006) (18)
- How Acidic Are the Selenocarboxylic Acids RCSeOH and RCOSeH (R ) H, F, Cl, NH2, CH3)? (1999) (18)
- A QM/MM MD simulation study of hydrated Pd2+ (2006) (18)
- Force constants, vibrational assignment and equilibrium geometry for isocyanic acid (1976) (17)
- Structure and dynamics of the Th4+-ion in aqueous solution – An ab initio QMCF-MD study (2013) (17)
- The interaction of H+, Zn(II) and Cu(II) with adenine and 9-methyladenine (1986) (17)
- On the mechanisms of oligopeptide reactions in solution and clay dispersion (2004) (17)
- Ab initio study of the hydration of the glycine zwitterion (1988) (17)
- The stability of bisulfite and sulfonate ions in aqueous solution characterized by hydration structure and dynamics. (2012) (17)
- The influence of quantum forces on molecular dynamics simulation results for hydrated aluminium(III) (2006) (17)
- Zinc(II) in liquid ammonia: Intermolecular potential including three‐body terms and Monte Carlo simulation (1992) (17)
- Structural and dynamical properties of Bi3+ in water (2005) (17)
- Quantitative electronic structure-activity relationship (QESAR) of natural cytotoxic compounds: maytansinoids, quassinoids and cucurbitacins (1994) (17)
- Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study (2007) (16)
- How acidic are thiocarboxylic S-acids and thiosilanoic S-acids (XYOSH, X = H, F, Cl, CH3, NH2; Y = C, Si)? (1997) (16)
- Influence of small cations on the rotational barrier of amides. Comparison of experiment with HCF-SCF model calculations (1975) (16)
- Cu+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation (1999) (16)
- Monte Carlo simulations and neutron diffraction studies of the peptide forming system 0.5 mol kg CuCl2-S mol kg NaCl-H2O at 293K and 353K (1998) (16)
- A Monte Carlo simulation of a supersaturated sodium chloride solution (1989) (16)
- The hydration structure of Sn(II): an ab initio quantum mechanical charge field molecular dynamics study. (2009) (16)
- Quantum-chemical investigations on the interaction of alkaline-earth-metal ions with macrocyclic compounds (1985) (16)
- Structure and acidity of carbamic acid, and its thio, dithio and sila dervatives (1993) (16)
- Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). (2012) (16)
- Ligand binding by antibody IgE Lb4: assessment of binding site preferences using microcalorimetry, docking, and free energy simulations. (1999) (16)
- Computational study of the cerium(III) ion in aqueous environment (2012) (16)
- Computational study of the hafnium (IV) ion in aqueous solution (2011) (16)
- Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study. (2006) (16)
- Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment. (2013) (15)
- Carbon dioxide in aqueous environment—A quantum mechanical charge field molecular dynamics study (2011) (15)
- Complex formation of Cu(II) with ATP and aliphatic dipeptides in aqueous solution (1984) (15)
- A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution (2001) (15)
- Chemical Evolution from Simple Inorganic Compounds to Chiral Peptides (2012) (15)
- Molecular modelling of polymers, 3. Prediction of glass transition temperatures of poly(acrylic acid), poly(methacrylic acid) and polyacrylamide derivatives (1996) (15)
- Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution (2007) (15)
- Potential Curves for Proton Transfer Along Hydrogen Bonds (1974) (15)
- Monte Carlo simulation of the peptide condensing system 0.5 M cupric chloride/5 M sodium chloride/water (1992) (15)
- Influence of alkali- and alkaline-earth-metal cations on the ‘salt-induced peptide formation’ reaction (1994) (15)
- Investigations of Zn(II) complexes with DNA/RNA bases by means of quantum chemical calculations (1987) (14)
- Hydrogen transitions between (HF)n Cnh structures (n=2−5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters (1995) (14)
- Hydrolysis of As(III): A femtosecond process (2009) (14)
- Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures (1998) (14)
- MESQUAC: mixed electrostatic–quantum chemical approach to the description of large complexes (1979) (14)
- Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation. (2010) (14)
- Intermolecular potential for benzoic acid–water based on the test-particle model and statistical mechanical simulations of benzoic acid in aqueous solutions (2000) (14)
- Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation. (2011) (14)
- Quantum chemical calculations on structure and bonding of macrocyclic complexes of Li(I) and Na(I) (1985) (14)
- HPLC and electrochemical investigations of the salt-induced peptide formation from glycine, alanine, valine and aspartic acid under possible prebiotic conditions (1993) (14)
- Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD (2012) (14)
- Mo scf calculations on isocyanates (1972) (14)
- Ionic solvation in formic acid. A comparison of non-empirical and semi-empirical results for the cation/solvent complexes (1975) (14)
- Methionine peptide formation under primordial earth conditions. (2008) (14)
- Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics (2009) (13)
- Solvent structures around Na+ and Cl− ions in water (1985) (13)
- Ag(I) ion in liquid ammonia (2004) (13)
- A Monte Carlo study on preferential solvation of lithium (I) in aqueous ammonia (1989) (13)
- QUANTUM CHEMICAL CALCULATIONS ON THE ′MACROCYCLIC EFFECT′ (1983) (13)
- The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study (2015) (13)
- Molecular dynamics simulations of Na+ and Cl− ions solvation in aqueous mixtures of formamide (1997) (13)
- Comparative molecular field analysis of haptens docked to the multispecific antibody IgE(Lb4) (1996) (12)
- The influence of metal ions on neighbouring hydrogen bonds (1980) (12)
- Electron spin resonance determination of formation constants of copper(II) dipeptide complexes (1983) (12)
- Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study. (2015) (12)
- Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water. (2012) (12)
- Selective adsorption and reactivity of dipeptide stereoisomers in clay mineral suspension. (2006) (12)
- Ionic Solvation in formic acid, MO SCF calculations on solvated univalent ions (1973) (12)
- 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 (1994) (12)
- Monte Carlo simulations of copper chloride solutions at various concentrations including full 3-body correction terms (1997) (11)
- Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations. (2005) (11)
- Complex formation of aliphatic dipeptides with zinc(II) and manganese(II) (1982) (11)
- Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections (1991) (11)
- The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study (2015) (11)
- Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the Resulting Wavenumbers (2014) (11)
- Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study. (2006) (11)
- Determination of structure and dynamics of the solvated bisulfide (HS-) ion by ab initio QMCF molecular dynamics. (2010) (11)
- ESR and titrimetric investigation of ATPcopper solutions (1983) (11)
- CNDO/2-calculations on halogenated acetic acids and their dimeric adducts (1973) (11)
- Gold(I) in liquid ammonia: ab initio QM/MM molecular dynamics simulation. (2004) (11)
- Many-Body Effects in Combined Quantum Mechanical/Molecular Mechanical Simulations of the Hydrated Manganous Ion (2002) (11)
- Monte Carlo simulation of an 18.45 mol% aqueous ammonia solution (1988) (11)
- Solvated ion dynamics in the water-formamide mixtures using molecular dynamics simulations (1997) (11)
- Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation. (2012) (11)
- An Interpretation of the “Molecular Space” on the Basis of Quantum Chemical Calculations of Hydrated Ions (1979) (10)
- Simulation of preferential Cu2+ solvation in aqueous ammonia solution by means of Monte Carlo method including three-body correction terms (2000) (10)
- The Complex formation of cadmium(II) and mercury(II) with aliphatic dipeptides (1982) (10)
- Computational methods in solution chemistry (1991) (10)
- The solvation structure of Li+ dissolved in formic acid. A nuclear magnetic relaxation study combined with LCGO‐MO‐SCF calculations (1975) (10)
- Erbium(III) in aqueous solution: an ab initio molecular dynamics study. (2013) (10)
- Quantum chemical investigations on group IA and IIA metal ionDNA base complexes (1983) (10)
- The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study (2008) (10)
- Structure dependence of ESR spectra of Cu(II) complexes of aliphatic and trytophan containing dipeptides and ATP (1984) (10)
- Structure of aqueous copper chloride solutions: results from Monte Carlo simulations at various concentrations (1992) (10)
- Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation (2009) (10)
- Ultrafast ligand exchange rates determined by ab initio QM/MM molecular dynamics (2003) (10)
- The influence of the Jahn-Teller effect and of heteroligands on the reactivity of Cu2+. (2003) (10)
- Photoelectron spectrum and CNDO/2 calculations of HNCO (1972) (10)
- Exploring structure and dynamics of the diaquotriamminezinc(II) complex by QM/MM MD simulation. (2008) (10)
- Hydroxylamine–water: intermolecular potential function and simulation of hydrated NH2OH (1994) (9)
- Molecular Dynamics Simulation Methods including Quantum Effects (2008) (9)
- Complex formation of nickel ion with aliphatic dipeptides (1981) (9)
- Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution (2004) (9)
- Solvation of lithium chloride in water–hydroxylamine mixtures: A theoretical investigation by means of Monte Carlo simulations (1995) (9)
- Preferential Cu2+ solvation in aqueous ammonia solution of various concentrations (2001) (9)
- Structural and dynamic aspects of hydration of HAsO4(-2): an ab initio QMCF MD simulation. (2010) (9)
- Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study. (2010) (9)
- Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking. (1996) (9)
- Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study (2011) (9)
- Simulation of preferential cation solvation in aqueous ammonia (1988) (9)
- Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water (2007) (8)
- Quantum pharmacological analysis of structure-activity relationships for mefloquine antimalarial drugs. (1989) (8)
- Effects of external ions on the energetics of proton transfer in hydrogen-bonded systems modelling a membrane-active drug–receptor interaction (1993) (8)
- Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution (2009) (8)
- Microstructure and species distribution of aqueous zinc chloride solutions: results from Monte Carlo simulations (1992) (8)
- Metal NMR investigations on the binding of dicarbonyl-ligands to alkali and alkaline earth ions (1981) (8)
- Low pressure gas phase solvation of metal ions. An experimental link to quantum chemical model calculations (1975) (8)
- Molecular modelling of the antiarrhythmic-receptor interaction (1994) (7)
- The interaction of cations with alkyl substituted acetamide. HF SCF model calculations (1981) (7)
- Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations (1996) (7)
- Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study (2009) (7)
- Gold(I) and mercury(II)-isoelectronic ions with strongly different chemistry: ab initio QMCF molecular dynamics simulations of their hydration structure. (2011) (7)
- Quantum chemical investigations on the bonding of calcium(II) to aliphatic dipeptides (1983) (7)
- Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation. (2008) (7)
- Monte Carlo studies of the structure of NaCl aqueous solution at three different concentrations (1985) (7)
- Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation. (2014) (7)
- Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate (2012) (7)
- The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach (2006) (6)
- Magnesium and lithium complexation by 1,4,7,10-tetraazacyclododecane (1988) (6)
- An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution (2009) (6)
- Arginine in the salt-induced peptide formation reaction: enantioselectivity facilitated by glycine, l- and d-histidine (2010) (6)
- Structure and dynamics of Co2+ in liquid ammonia: ab initio QM/MM molecular dynamics simulation (2004) (6)
- A “classical” chemical interpretation of the solvation reaction by means of localized indo molecular orbitals (ionic solvation in formic acid V) (1974) (6)
- Analysis Of Structure-Activity Relation for Primaquine Antimalarial Drugs by a Quantum Pharmacological Approach (1988) (6)
- The complex formation of calcium with aliphatic dipeptides (1982) (6)
- Quantum pharmacological studies on antimalarial drugs (1989) (6)
- Structural and dynamical aspects of the unsymmetric hydration of Sb(III): an ab initio quantum mechanical charge field molecular dynamics simulation. (2010) (6)
- Monte Carlo simulations of a magnesium ion in liquid ammonia (1992) (6)
- Metal complex formation with dicarbonyl-ligands. Calculations on glyoxal complexes with alkali and alkaline earth metal ions (1979) (5)
- Quantitative Electronic Structure-Activity Relations: The Influence of Basis Set Selection on Prediction Quality (2003) (5)
- MD and MC simulations of hydrated manganous ion including three-body effects (2003) (5)
- Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies (2015) (5)
- The Influence of Small Monovalent Cations on Neighbouring Hydrogen Bonds of Aquo-Protein Complexes (1981) (5)
- The complex formation of cadmium(II) with guanosine (1989) (5)
- MO SCF calculations of proton affinities and their comparison to experimental results (1972) (5)
- Spectroscopic investigations of chelate complexes with dicarbonyl ligands (1981) (5)
- Simulation of electronic excitation in the liquid state by quantum mechanical charge field molecular dynamics (2012) (5)
- Quantum chemical investigations on the complexes of Ca2+ and Zn2+ with aliphatic dipeptides (1984) (5)
- Interaction of local anaesthetics with an anionic receptor site. An ab initio SCF study on procaine, lidocaine, tocainide and mexiletine and their HCO2− complexes (1995) (5)
- Cation binding effect on hydrogen bonded dimer of imidazole and water (1987) (5)
- 1,2-Carbon to nitrogen migrations. Part 2. Ab initio study on the rearrangement of (α-methylazo)alkyl isocyanates (1994) (5)
- Preferential solvation study: Solvation of sodium chloride in water-hydroxylamine mixtures (1996) (5)
- A Combined QM/MM Molecular Dynamics Simulations Study of Nitrate Anion (NO3‐) in Aqueous Solution. (2007) (5)
- Structure and dynamics of chromatographically relevant Fe(III)-chelates. (2014) (5)
- Raman-spectroscopic investigations of ion—solvent interactions in concentrated solutions of LiCl in formic acid (1975) (4)
- Lanthanide-IMAC enrichment of carbohydrates and polyols. (2014) (4)
- A quantum chemical investigation of CO, NF, SO, CF2 and their combination products (1982) (4)
- Electronic structure and chemistry of some iodine compounds (1975) (4)
- Structure-Activity Relationship Study of Nonpeptided-Opioid Receptor Ligands (2001) (4)
- Isoleucine as a possible bridge between exogenous delivery and terrestrial enhancement of homochirality (2013) (4)
- The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment (2015) (4)
- The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile. (2014) (4)
- 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 (2008) (4)
- Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study. (2010) (4)
- Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics (1996) (4)
- A small gaussian basis set for non-empirical all-electron SCF calculations on iodine compounds (1974) (4)
- The Structure of Hydroxylamine – Water Mixtures (1995) (3)
- Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies (2014) (3)
- Monte Carlo simulation of liquid hydroxylamine using Ab initio intermolecular potential functions (1992) (3)
- Prediction of IgE(Lb4)–ligand complex structures by automated docking (1996) (3)
- Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution (1991) (3)
- Quantum chemical study of the chelate effect in the complex formation of alkali and alkaline earth metal ions with biuret (1978) (3)
- 7 Li, 23Na and 9Be nuclear magnetic resonance investigations of the influence of N-substitution on the solvation interaction of amides with alkali and alkaline earth metal ions (1978) (3)
- Monte Carlo Simulation of Liquid Hydroxylamine: Structure and Physical Properties (1991) (3)
- The influence of the lone electron pair on structure and dynamics of divalent group IV metal ion hydrates (2010) (3)
- Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester (1986) (3)
- Structure and Dynamics of the U 4 + Ion in Aqueous Solution : An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study (2009) (3)
- Structure and dynamics of metal ions in solution: QM/MM molecular dynamics simulations of Mn(2+) and V(2+). (2003) (3)
- Monte Carlo simulation of a cyclen molecule in water (1986) (3)
- Ionic solvation in formic acid. Part 3.—Molecular orbital studies of the reaction pathways for the solvation of atomic ions (1973) (3)
- The influence of hydration on the rotational barriers of glycine (1987) (3)
- Rotational barriers in N,N-dimethylbiuret. Experimental and theoretical studies (1978) (3)
- Computer simulation of Na+ and Cl− ions solvation in aqueous mixtures of formamide☆ (2001) (2)
- Mesquac-MO calculations of hydrated anions (1982) (2)
- The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study (2015) (2)
- Calculation of sequence‐dependent free energies of hydration of dipeptides formed by alanine and glycine (2001) (2)
- Influence of alkali and alkaline earth salts on the internal rotational barriers in N,N-dimethylbiuret. Experimental and theoretical studies (1982) (2)
- Na+ in liquid hydroxylamine: pair potential function from ab initio calculations and Monte Carlo computer simulation of a 0.36 M NaCl solution (2 NaCl/200 NH2OH) (1995) (2)
- Complex fromation of copper ion with aliphatic dipeptides (1981) (2)
- Preferential Solvation and Dynamics of Ions Solvated in Mixed Solvents: Insights from QM/MM MD Simulation Approach (2008) (2)
- THE INFLUENCE OF MAGNESIUM(2+) ION ON THE HYDROGEN BONDS OF THE ADENINE-THYMINE BASE PAIR (1983) (2)
- LCAO MO SCF calculations on ClO2F3 (1972) (2)
- Cu(II) in liquid ammonia: an approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulation. (2004) (2)
- Li+ in liquid hydroxylamine: intermolecular potential function and Monte Carlo simulation (1993) (2)
- Application of Alternating Conditional Expectations Method to Quantitative Electronic Structure-Activity Relationships (QESAR) (1995) (2)
- 17O, 13C and 1H nuclear magnetic resonance investigations on ion–solvent interactions in N,N-dimethylformamide (1982) (2)
- On the relative stability of cycloalkanes (1981) (2)
- A Combined QM/MM Molecular Dynamics Simulations Study of Nitrate Anion (NO3 - )i n (2006) (2)
- Classical Versus Quantum Mechanical Simulations: The Accuracy of Computer Experiments in Solution Chemistry (2004) (2)
- Quantum mechanical calculations and acidity of protonic acids (1973) (2)
- Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry (2006) (1)
- Computational chemistry. A new tool for structural analysis.:A New Tool for Structural Analysis (1985) (1)
- Migratory aptitude of hydrogen and stabilization of the transition-state by the non-migrating substituent in 1,2-migrations to electron deficient nitrogen (1994) (1)
- A Comparison of Mesquac- and “Full” AB Initio MO-Wavefunctions (1981) (1)
- Interaction of H+, Zn(II) and Cu(II) with Adenine and 9-Methyladenine (1986) (1)
- The Interaction of Magnesium Cyclen Complex with Water (1987) (1)
- Computational Challenges in Simulation Methods for Liquids and Solutions (2008) (1)
- A Monte Carlo study on the hydration of a macrocyclic magnesium complex (1987) (1)
- Formation constant of copper(II) complexes with aminobenzenes (1984) (1)
- Metal ion influence on hydrogen bonds in solvent and ligands (1983) (1)
- Cation binding effect on hydrogen bonding and the energetics of proton transfer in the system (CH3)3NH+…−OCOH (1995) (1)
- Die Verbindungen Mg(Hacac)2(ClO4)2 und Ca(Hacac)2(ClO 4)2 / The Compounds Mg(Hacac)2(ClO4)2 and Ca(Hacac)2(ClO 4)2 (1979) (1)
- QUANTUM CHEMICAL INVESTIGATIONS ON GROUP IA AND IIA METAL ION-DNA BASE COMPLEXES (1983) (1)
- Investigation of the autoprotolysis-reactions of carboxylic acids by means of MO-SCF-calculations (1973) (1)
- Chemical evolution toward the origin of life. Pure Appl Chem (2007) (1)
- Salt-Induced Peptide Formation in Chemical Evolution: Building Blocks Before RNA – Potential of Peptide Splicing Reactions (2011) (1)
- The melting points of oligomethylenes (1996) (1)
- Prebiotic formation of amino acids and peptides and a possible origin of homochirality (2004) (1)
- THE STRUCTURE OF HYDROXYLAMINE: WATER MIXTURES. RESULTS OF MONTE CARLO SIMULATIONS (1995) (1)
- CHAPTER 207 – Prebiotic Peptides (2006) (1)
- The Investigation of Metal-Amide Interactions with the Aid of Quantum Chemical Model Calculations and Corresponding Model Experiments (1977) (1)
- COMPLEX FORMATION OF COPPER ION WITH ALIPHATIC DIPEPTIDES (1981) (1)
- Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations (1988) (1)
- On the additivity of intermolecular potential functions in ion/neutral-molecule interactions (1986) (1)
- The effect of N-substitution on the metal binding properties of peptide binding sites (1978) (1)
- 1H-n.m.r. studies on the complex formation ofN,N-dimethylbiuret with alkali and alkaline earth salts (1982) (1)
- Quantification and cytotoxicity of degradation products (chloropropanols) in sucralose containing e-liquids with propylene glycol and glycerol as base. (2021) (1)
- Cation binding effect on hydrogen bonding in the complexes of lidocaine, tocainide and mexiletine with the acetate (1999) (1)
- METAL NMR INVESTIGATIONS ON THE BINDING OF DICARBONYL LIGANDS TO ALKALI AND ALKALINE EARTH IONS (1981) (1)
- Molecular modelling of polymers, 1. Prediction of critical values of oligomethylenes (1995) (1)
- Model calculations on Zn(II)/Cd(II) interaction with nucleic bases (1990) (1)
- Computational Methods for the Liquid State (2008) (1)
- The Origin of First Peptides on Earth: From Amino Acids to Homochiral Biomolecules (2012) (1)
- Intermolecular Potential Function for Hydroxylamine Dimer Interactions from ab initio Calculations (1991) (1)
- Spectroscopic investigation of the ternary system Cu(OAc)2/NH4OAc/HOAc (1980) (1)
- Complex formation in the blood of Helix pomatia (1983) (0)
- QUANTUM CHEMICAL INVESTIGATIONS ON THE COMPLEXES OF CALCIUM(2+) AND ZINC(2+) WITH ALIPHATIC DIPEPTIDES (1984) (0)
- Influence of Alkali and Alkaline Earth Salts on the Internal Rotational Barriers in N,N-Dimethylbiuret.(1H-NMR-Linienbreiten-analyse und ab initio MO-SCF-Berechnungen). (1982) (0)
- Structure and Dynamics of the Cd2+ Ion in Aqueous Solution: Ab Initio QM/MM Molecular Dynamics Simulation. (2004) (0)
- The Complex Formation of Cadmium(II) and Mercury(II) with Aliphatic Dipeptides. (1982) (0)
- Influence of Hydration on the Rotational Barriers of Glycine (1987) (0)
- The applicability of the MESQUAC MO method to transition metal complexes (1979) (0)
- Notizen: Quantum Chemical Investigations on the Structure of the Gas Phase Ion Solvates M+(DMF-CH3+) (1975) (0)
- Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations (1990) (0)
- Isoleucine as a possible bridge between exogenous delivery and terrestrial enhancement of homochirality (2012) (0)
- Analysis of energetic effects in lithium fluoride crystals by means of ab-initio and MESQUAC-MO-SCF calculations. (1987) (0)
- VAPOR PRESSURE AND CONDUCTIVITY STUDIES OF ION SOLVATION IN AMIDES (1978) (0)
- Quantum Chemical Investigations on Solvated NaCl Adducts (1984) (0)
- QUANTUM CHEMICAL CALCULATIONS ON STRUCTURE AND BONDING OF MACROCYCLIC COMPLEXES OF LITHIUM(I) AND SODIUM(I) (1985) (0)
- ESR AND TITRIMETRIC INVESTIGATION OF ATP-COPPER SOLUTIONS (1983) (0)
- Many‐body effects on structure and dynamics of aqueous ionic solutions (2003) (0)
- A Monte Carlo Study on a Magnesium Cyclen Complex (1988) (0)
- Theoretical Studies on the Effect of N-Substitution on the Hydrogen Bonds of Metal Ion/Water/Amide Complexes (1984) (0)
- Electronic cigarettes – an important progress or just another risk for health? (2020) (0)
- Conformational analysis of Be(II) and Mg(II) complexes of N-acetyl alanine methyl ester (1989) (0)
- Investigations of Zn(II) Complexes with DNA/RNA Bases by Means of Quantum Chemical Calculations. (1987) (0)
- EFFECT OF SUBSTITUENTS ON THE BINDING OF METAL CATIONS TO AMIDES (1981) (0)
- PROTON NMR STUDIES ON THE COMPLEX FORMATION OF N,N-DIMETHYLBIURET WITH ALKALI AND ALKALINE EARTH SALTS (1982) (0)
- Gas Phase Cluster Formation of Sodium Chloride and Water: Monte Carlo Simulations (1991) (0)
- COMPLEX FORMATION OF ALIPHATIC DIPEPTIDES WITH ZINC(II) AND MAGNAESE(II) (1983) (0)
- Solvent Structures Around Na+ and Cl‐Ions in Water (1986) (0)
- Complexes of acetylacetone and acetonylacetone with alkali and alkaline earth metal ions?MO SCF calculations and UV spectroscopy (1980) (0)
- A Theoretical Study on Negative Solvation by Means of Quantum Chemical Calculations on the I(H2O)--Complex (1976) (0)
- Many-body effects on structure and dynamics of aqueous ionic solutions- Erratum. (2003) (0)
- Chloride Ion in Liquid Hydroxylamine: Pair Potential Function and Monte Carlo Simulation (1994) (0)
- Quantum chemical description of ions in solution (1980) (0)
- The hydration structure of Pd(II) in aqueous solution obtained from a QMCF MD simulation (2006) (0)
- Chapter 259 – Prebiotic Peptides (2013) (0)
- INFLUENCE OF SMALL CATIONS ON THE ROTATIONAL BARRIER OF AMIDES. COMPARISON OF EXPERIMENT WITH HARTREE-FOCK SCF MODEL CALCULATIONS (1976) (0)
- Analysis Drugs by of a Structure Quantum-Activity Relation for Primaquine Pharmacological Approach Antimalarial (2006) (0)
- COMPLEX FORMATION OF COPPER(II) WITH ATP AND ALIPHATIC DIPEPTIDES IN AQUEOUS SOLUTION (1984) (0)
- Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations (1990) (0)
- Sr(II) in Water: A Labile Hydrate with a Highly Mobile Structure (2007) (0)
- 1,2-Carbon to Nitrogen Migrations. Part 2. Ab initio Study on the Rearrangement of (α-Methylazo)alkyl Isocyanates. (1995) (0)
- On the description of supramolecular liquids by aggregation models: comparison with computer simulation (2000) (0)
- STRUCTURE DEPENDENCE OF ESR SPECTRA OF COPPER(II) COMPLEXES OF ALIPHATIC AND TRYPTOPHAN CONTAINING DIPEPTIDES AND ATP (1985) (0)
- Vibrational spectroscopic investigation of the interaction of metal ions with dimethylformamide (1977) (0)
- Structure and dynamics of the CrIII ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. (2004) (0)
- Application of mixed electrostatic-quantum chemicals models for the description of metal complexes with amides (1977) (0)
- Ab initio QMM/MM Simulations: A Powerful Tool for the Study of Structure and Ultrafast Dynamics of Electrolyte Solutions (2019) (0)
- Computer Systems for Quantum Mechanical Simulations (2006) (0)
- An Intermolecular Potential Function for Cyclen-Water Derived from Ab-Initio Molecular Orbital Calculations (1985) (0)
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