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Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess methodIrina Malkin; Olga L. Malkina; Vladimir G. Malkin; Martin Kaupp · 2004
Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl ComplexesMartin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub · 1996
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operatorsMartin Kaupp; Roman Reviakine; Olga L. Malkina; Alexei Arbuznikov; Bernd Schimmelpfennig; Vladimir G. Malkin · 2002
Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theoryMartin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub · 1995
Understanding the Conformational Dependence of Spin–Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4]Martin Kaupp; Alexander Patrakov; Roman Reviakine; Olga L. Malkina · 2005
Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributionsPeter Hrobárik; Olga L. Malkina; Vladimir G. Malkin; Martin Kaupp · 2009
How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo CompoundsMartin Kaupp; Olga L. Malkina; Vladimir G. Malkin; Pekka Pyykkö · 1998
Steered transition path samplingGuttenberg, Nicholas; Dinner, Aaron R.; Weare, Jonathan · The Journal of Chemical Physics · 2012
Mixing normal and anomalous diffusionGeyer, Tihamér · The Journal of Chemical Physics · 2012
Perspective: Supercooled liquids and glassesEdiger, M. D.; Harrowell, Peter · The Journal of Chemical Physics · 2012
Microwave Absorption in Compressed CO2Ho, W. · The Journal of Chemical Physics · 1966
Perspective: Nonadiabatic dynamics theoryTully, John C. · The Journal of Chemical Physics · 2012
Thermodynamics of Crystals and MeltingBorn, Max · The Journal of Chemical Physics · 1939
Magnetic Equivalence of Nuclear SpinsMusher, J. I. · The Journal of Chemical Physics · 1967
Equation of State for Hard SpheresThiele, Everett · The Journal of Chemical Physics · 1963