Items where Subject is "02 PHYSICAL SCIENCES > 0204 Condensed Matter Physics > 020403 Condensed Matter Modelling and Density Functional Theory"
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Doltsinis, Nikos L., and Kosov, D.S. (2005) Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation. Journal of Chemical Physics, 122 (14). pp. 1-7.
Franke, J-H., and Kosov, D.S. (2013) Adsorption of lactic acid on chiral Pt surfaces: a density functional theory study. Journal of Chemical Physics, 138 (8). pp. 1-7.
Franke, J-H., and Kosov, D.S. (2013) Enantioselectivity of (321) chiral noble metal surfaces: a density functional theory study of lactate adsorption. Journal of Chemical Physics, 139 (22). pp. 1-5.
Kosov, D.S. (2004) Lagrange multiplier based transport theory for quantum wires. Journal of Chemical Physics, 120 (15). pp. 7165-7168.
Kosov, D.S. (2003) Kohn–Sham equations for nanowires with direct current. Journal of Chemical Physics, 119 (1). pp. 1-5.
Li, Zhenyu, and Kosov, Daniel (2007) Nature of well-defined conductance of amine-anchored molecular junctions: density functional calculations. Physical Review B, 76 (3). pp. 1-7.
Li, Zhenyu, and Kosov, Daniel S. (2006) Dithiocarbamate anchoring in molecular wire junctions: a first principles study. Journal of Physical Chemistry Part B, 110 (20). pp. 9893-9898.
Li, Zhenyu, and Kosov, Daniel (2006) First-principles calculations of conductance within a plane wave basis set via non-orthogonal Wannier-type atomic orbitals. Journal of Physics: Condensed Matter, 18 (4). pp. 1347-1358.
Li, Zhenyu, and Kosov, Daniel S. (2006) Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group. Journal of Physical Chemistry Part B, 110 (39). pp. 19116-19120.
Szyja, Bartłomiej M., Nguyen, Huu Chuong, Kosov, Daniel, and Doltsinis, Nikos L. (2013) Conformation-dependent conductance through a molecular break junction. Journal of Molecular Modeling, 19 (10). pp. 4173-4180.
Yin, Tao, Cocks, Daniel, and Hofstetter, Walter (2015) Polaronic effects in one- and two-band quantum systems. Physical Review A (Atomic, Molecular and Optical Physics), 92 (6). pp. 1-20.