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- 2000
-
Mark
Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
(
- Contribution to journal › Article
- 1999
-
Mark
Separation of amino acids and peptides by temperature induced phase partitioning. Theoretical model for partitioning and experimental data
(
- Contribution to journal › Article
-
Mark
Theoretical studies of response properties of organic molecules
1999)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Modeling of intra- and intermolecular potentials
1999)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Statistical Mechanical Studies of Aqueous solutions and Biomolecular Systems
1999)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Geometric and Electronic Structure of Co(II)-Substituted Azurin
(
- Contribution to journal › Article
-
Mark
Nuclear quadrupole interactions in cadmium complexes : Semiempirical and ab initio calculations
(
- Contribution to journal › Article
-
Mark
Carboxylate binding modes in zinc proteins : A theoretical study
(
- Contribution to journal › Article
-
Mark
Protein strain in blue copper proteins studied by free energy perturbations
(
- Contribution to journal › Article
-
Mark
On the significance of hydrogen bonds for the discrimination between CO and O2 by myoglobin
(
- Contribution to journal › Article
-
Mark
Chain conformation and intermolecular interaction of partially neutralized poly(acrylic acid) in dilute aqueous solutions
(
- Contribution to journal › Article
-
Mark
Local characteristics of crystal electronic structure in the Hartree-Fock method
(
- Contribution to journal › Article
-
Mark
HREM study and structure modeling of the η′ phase, the hardening precipitates in commercial Al-Zn-Mg alloys
(
- Contribution to journal › Article
- 1998
-
Mark
Comparison of methods for deriving atomic charges from the electrostatic potential and moments
(
- Contribution to journal › Scientific review
-
Mark
Theoretical study of the structural and spectroscopic properties of stellacyanin
(
- Contribution to journal › Article
-
Mark
On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculations of the reorganization energy of blue- copper proteins
(
- Contribution to journal › Article
-
Mark
Relation between the structure and spectroscopic properties of blue copper proteins
(
- Contribution to journal › Article
-
Mark
Monte Carlo simulations of a single polyelectrolyte in solution : Activity coefficients of the simple ions and application to viscosity measurements
(
- Contribution to journal › Article
-
Mark
Driving forces for phase separation and partitioning in aqueous two-phase systems
(
- Contribution to journal › Article
-
Mark
Unrestricted HF Calculations of Crystals with Strongly Correlated d-Electron Subsystem : Chemical Bonding in Ti2O3 Crystal
(
- Contribution to journal › Letter
-
Mark
Proteins, Blue Copper: Electronic Spectra
1998) p.2255-2270(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 1997
-
Mark
Effect of solute hydrophobicity on phase behaviour in solutions of thermoseparating polymers
(
- Contribution to journal › Article
-
Mark
Temperature-induced phase partitioning of peptides in water solutions of ethylene oxide and propylene oxide random copolymers
(
- Contribution to journal › Article
-
Mark
Theoretical study of the electronic spectrum of plastocyanin
(
- Contribution to journal › Article
-
Mark
On the significance of the trigger reaction in the action of the calicheamicin γI 1 anti-cancer drug
(
- Contribution to journal › Article
-
Mark
The active-site metal coordination geometry of cadmium-substituted alcohol dehydrogenase : A theoretical interpretation of perturbed angular correlation of γ-ray measurements
(
- Contribution to journal › Article
-
Mark
Hartree-Fock study of the chemical bonding in crystalline titanium oxides : TiO2, Ti2O3, TiO
(
- Contribution to journal › Letter
- 1996
-
Mark
Effects of ions on partitioning of serum albumin and lysozyme in aqueous two-phase systems containing ethylene oxide/propylene oxide co-polymers
(
- Contribution to journal › Article
-
Mark
Flexible molecular systems studied by quantum chemistry and statistical mechanics
1996)(
- Thesis › Doctoral thesis (compilation)
-
Mark
The cupric geometry of blue copper proteins is not strained
(
- Contribution to journal › Article
-
Mark
The coordination chemistry of the structural zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
(
- Contribution to journal › Article
-
Mark
The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations
(
- Contribution to journal › Article
-
Mark
Ab initio calculations of electric field gradients in cadmium complexes
(
- Contribution to journal › Article
-
Mark
Structure of a cyclic peptide with a catalytic triad, determined by computer simulation and NMR spectroscopy
(
- Contribution to journal › Article
-
Mark
Investigation of the chemical bonding in nickel mixed oxides from electronic structure calculations
(
- Contribution to journal › Article
- 1995
-
Mark
On the use of clouding polymers for purifying chemical systems
1995)(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molecular dynamics simulations of alcohol dehydrogenase with a four‐ or five‐coordinate catalytic zinc ion
(
- Contribution to journal › Article
-
Mark
On the role of Glu‐68 in alcohol dehydrogenase
(
- Contribution to journal › Article
-
Mark
A theoretical investigation of the two lowest potential energy surfaces for the reaction C(3P)+NO (2Π)
(
- Contribution to journal › Article
-
Mark
A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
(
- Contribution to journal › Article
-
Mark
A theoretical study of the electronic spectra of pyridine and phosphabenzene
(
- Contribution to journal › Article
-
Mark
Theoretical Study of the Electronic Spectra of Uracil and Thymine
(
- Contribution to journal › Article
- 1994
-
Mark
The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
(
- Contribution to journal › Article
-
Mark
A simplified amino acid potential for use in structure predictions of proteins
(
- Contribution to journal › Article
-
Mark
The differences in the T2 relaxation rates of the protons in the partially-deuteriated and fully protonated sugar residues in a large oligo-DNA (‘NMR-window’) gives complementary structural information
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
(
- Contribution to journal › Article
-
Mark
The electronic structure of crystalline nickel oxides
(
- Contribution to journal › Article
- 1993
-
Mark
The Solution Structures of Mutant Calbindin D9k's, As Determined by NMR, Show That the Calcium-Binding Site Can Adopt Different Folds
(
- Contribution to journal › Article
-
Mark
Deuteriation of sugar protons simplify NMR assignments and structure determination of large oligonucleotide by the 1 H-NMR window approach
(
- Contribution to journal › Article