Items where Subject is "03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030701 Quantum Chemistry"

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Number of items at this level: 23.

A

Adam, Kenneth R. (2002) New density functional and atoms in molecules method of computing relative pKa values in solution. Journal of Physical Chemistry: Part A, 106 (49). pp. 11963-11972.

B

Bittner, Eric R., and Kosov, D.S. (1999) Car–Parrinello molecular dynamics on excited state surfaces. Journal of Chemical Physics, 110 (14). pp. 6645-6656.

C

Cai, Ling, Kosov, Daniel S., and Fushman, David (2011) Density functional calculations of backbone 15N shielding tensors in beta-sheet and turn residues of protein G. Journal of Biomolecular NMR, 50 (1). pp. 19-33.

Cai, Ling, Fushman, David, and Kosov, Daniel S. (2009) Density functional calculations of chemical shielding of backbone 15N in helical residues of protein G. Journal of Biomolecular NMR, 45 (3). pp. 245-253.

Cai, Ling, Fushman, David, and Kosov, Daniel S. (2008) Density functional calculations of 15N chemical shifts in solvated dipeptides. Journal of Biomolecular NMR, 41 (2). pp. 77-88.

D

Dzhioev, Alan, and Kosov, Daniel (2015) Superoperator coupled cluster method for nonequilibrium density matrix. Journal of Physics A: Mathematical and Theoretical, 48. 015004.

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). 144101. pp. 1-7.

F

Franke, J.-H., and Kosov, D.S. (2015) Chiral selectivity of amino acid adsorption on chiral surfaces — the case of alanine on Pt. The Journal of Chemical Physics, 142 (5). 054708. pp. 1-7.

Franke, J-F., and Kosov, D.S. (2015) Adsorption and ring-opening of lactide on the chiral metal surface Pt(321)S studied by density functional theory. Journal of Chemical Physics, 142 (4). 044703. pp. 1-7.

G

Gorbunov, Roman D., Kosov, Daniel, and Stock, Gerhard (2005) Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability. Journal of Chemical Physics, 122 (22). 224904. pp. 1-12.

K

Kershaw, Vincent F., and Kosov, Daniel S. (2018) Non-adiabatic corrections to electric current in molecular junctions due to nuclear motion at the molecule-electrode interfaces. Journal of Chemical Physics, 149 (4). 044121.

Kosov, D.S. (2017) Restoring the Pauli principle in the random phase approximation ground state. Chemical Physics Letters, 690. pp. 20-24.

Kershaw, Vincent F., and Kosov, Daniel S. (2017) Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport. Journal of Chemical Physics, 147 (22). 224109.

Kosov, D.S. (2009) Nonequilibrium Fock space for the electron transport problem. Journal of Chemical Physics, 131. 171102. pp. 1-4.

Kosov, D.S., and Greer, J.C. (2001) Many-electron systems with constrained current. Physics Letters A, 291 (1). pp. 46-50.

Kosov, D.S., and Popelier, P.L.A. (2000) Atomic partitioning of molecular electrostatic potentials. Journal of Physical Chemistry: Part A, 104 (31). pp. 7339-7345.

Kosov, D.S., and Popelier, P.L.A. (2000) Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. Journal of Chemical Physics, 113 (10). pp. 3969-3974.

L

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 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.

P

Popelier, P.L.A. , and Kosov, D.S. (2001) Atom–atom partitioning of intramolecular and intermolecular Coulomb energy. Journal of Chemical Physics, 114 (15). pp. 6539-6547.

Popelier, P.L.A., Joubert, L., and Kosov, D.S. (2001) Convergence of the electrostatic interaction based on topological atoms. Journal of Physical Chemistry: Part A, 105 (35). pp. 8254-8261.

S

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.

W

Woutersen, Sander, Pfister, Rolf, Hamm, Peter, Mu, Yuguang, Kosov, Daniel S., and Stock, Gerhard (2002) Peptide conformational heterogeneity revealed from nonlinear vibrational spectroscopy and molecular-dynamics simulations. Journal of Chemical Physics, 117 (14). pp. 6833-6840.

This list was generated on Sun Oct 20 22:45:16 2019 AEST.