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

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Article

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.

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.

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

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.

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.

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). pp. 1-12.

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.

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.

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.

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.

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.

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.

This list was generated on Thu Apr 24 22:40:12 2014 EST.