# Publications by: D.S. Kosov

# Also publishes as (Daniil S. Kosov, Daniel S. Kosov, Daniel Kosov)

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**96**.

Reimers, Jeffrey R., Li, Tiexin, Birvé, André, Yang, Likun, Aragonès, Albert C., Fallon, Thomas, Kosov, Daniel S., and Darwish, Nadim
(2023)
*Controlling piezoresistance in single molecules through the isomerisation of bullvalenes.*
Nature Communications, 14 (1). 6089.

Honeychurch, Thomas D., and Kosov, Daniel S.
(2023)
*Quantum transport in driven systems with vibrations: Floquet nonequilibrium Green's functions and the self-consistent Born approximation.*
Physical Review B, 107 (3). 035410.

Preston, Riley J., and Kosov, Daniel S.
(2023)
*A physically realizable molecular motor driven by the Landauer blowtorch effect.*
Journal of Chemical Physics, 158 (22). 224106.

Preston, Riley J., Honeychurch, Thomas D., and Kosov, Daniel S.
(2022)
*Emergence of negative viscosities and colored noise under current-driven Ehrenfest molecular dynamics.*
Physical Review B, 106 (19). 195406.

Davis, Nicholas S., Rudge, Samuel L., and Kosov, Daniel S.
(2021)
*Electronic statistics on demand: bunching, antibunching, positive, and negative correlations in a molecular spin valve.*
Physical Review B, 103 (20). 205408.

Rudge, Samuel L., and Kosov, Daniel S.
(2021)
*Coherent time-dependent oscillations and temporal correlations in triangular triple quantum dots.*
Physical Review B, 104. 165307.

Yang, Junhao, Kosov, Daniel S., and Reimers, Jeffrey R.
(2021)
*Electron transport properties of molecular devices based on silicon-1, 6-hexanedithiol-silicon.*
Shenzhen Daxue Xuebao (Ligong Ban)/Journal of Shenzhen University Science and Engineering, 38 (6). pp. 636-642.

Preston, Riley J., Gelin, Maxim F., and Kosov, Daniel S.
(2021)
*First-passage time theory of activated rate chemical processes in electronic molecular junctions.*
Journal of Chemical Physics, 154. 114108.

Reimers, Jeffrey R., Yang, Junhao, Darwish, Nadim, and Kosov, Daniel S.
(2021)
*Silicon - single molecule - silicon circuits.*
Chemical Science, 12 (48). pp. 15870-15881.

Gelin, Maxim F., and Kosov, Daniel S.
(2021)
*A model for dynamical solvent control of molecular junction electronic properties.*
Journal of Chemical Physics, 154 (4). 044107.

Preston, Riley J., Honeychurch, Thomas D., and Kosov, Daniel S.
(2020)
*Cooling molecular electronic junctions by AC current.*
Journal of Chemical Physics, 153. 121102.

Preston, Riley J., Kershaw, Vincent F., and Kosov, Daniel S.
(2020)
*Current-induced atomic motion, structural instabilities, and negative temperatures on molecule-electrode interfaces in electronic junctions.*
Physical Review B, 101. 155415.

Honeychurch, Thomas, and Kosov, Daniel
(2020)
*Full counting statistics for electron transport in periodically driven quantum dots.*
Physical Review B, 102. 195409.

Kershaw, Vincent F., and Kosov, Daniel S.
(2020)
*Non-adiabatic effects of nuclear motion in quantum transport of electrons: a self-consistent Keldysh–Langevin study.*
Journal of Chemical Physics, 153. 154101.

Peiris, Chandramalika R., Ciampi, Simone, Dief, Essam M., Zhang, Jinyang, Canfield, Peter J., Le Brun, Anton P., Kosov, Daniel S., Reimers, Jeffrey R., and Darwish, Nadim
(2020)
*Spontaneous S–Si bonding of alkanethiols to Si(111)–H: towards Si–molecule–Si circuits.*
Chemical Science, 11. pp. 5246-5256.

Rudge, Samuel L., and Kosov, Daniel S.
(2019)
*Counting quantum jumps: a summary and comparison of fixed-time and fluctuating-time statistics in electron transport.*
Journal of Chemical Physics, 151. 034107.

Lawn, Julian A., and Kosov, Daniel S.
(2019)
*Coupled elastic membranes model for quantum heat transport in semiconductor nanowires.*
European Physical Journal B: Condensed Matter and Complex Systems, 92 (2). 43.

Reimers, Jeffrey R., Wang, Yin, and Kosov, Daniel S.
(2019)
*Decomposition of ferrocene on Pt(111) and its effect on molecular electronic junctions.*
Journal of Physical Chemistry Part C, 123. pp. 15569-15574.

Rudge, Samuel L., and Kosov, Daniel S.
(2019)
*Fluctuating-time and full counting statistics for quantum transport in a system with internal telegraphic noise.*
Physical Review B, 100. 235430.

Kershaw, Vincent F., and Kosov, Daniel S.
(2019)
*Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport: inclusion of electron-electron interactions.*
Journal of Chemical Physics, 150. 074101.

Rudge, Samuel L., and Kosov, Daniel S.
(2019)
*Nonrenewal statistics in quantum transport from the perspective of first-passage and waiting time distributions.*
Physical Review B, 99 (11). 115426.

Honeychurch, Thomas D., and Kosov, Daniel S.
(2019)
*Timescale separation solution of the Kadanoff-Baym equations for quantum transport in time-dependent fields.*
Physical Review B, 100. 245423.

Rudge, Samuel L., and Kosov, Daniel S.
(2018)
*Distribution of waiting times between electron cotunneling events.*
Physical Review B, 98. 245402.

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, Daniel S.
(2018)
*Telegraph noise in Markovian master equation for electron transport through molecular junctions.*
Journal of Chemical Physics, 148 (18). 184108.

Kosov, Daniel S.
(2018)
*Waiting time between charging and discharging processes in molecular junctions.*
Journal of Chemical Physics, 149. 164105.

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

Kosov, D.S.
(2017)
*Expectation values of single-particle operators in the random phase approximation ground state.*
Journal of Chemical Physics, 146. 054103. pp. 1-4.

Kosov, Daniel S.
(2017)
*Non-renewal statistics for electron transport in a molecular junction with electron-vibration interaction.*
Journal of Chemical Physics, 147 (10). 104109.

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, Daniel S.
(2017)
*Waiting time distribution for electron transport in a molecular junction with electron-vibration interaction.*
Journal of Chemical Physics, 146. 074102. pp. 1-6.

Rudge, Samuel L., and Kosov, Daniel S.
(2016)
*Distribution of residence times as a marker to distinguish different pathways for quantum transport.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 94. 042134. pp. 1-5.

Rudge, Samuel L., and Kosov, Daniel S.
(2016)
*Distribution of tunnelling times for quantum electron transport.*
Journal of Chemical Physics, 144 (12). 124105.

Brown, Michael, Whittingham, Ian B., and Kosov, Daniel S.
(2016)
*Linear response theory for symmetry improved two particle irreducible effective actions.*
Physical Review D, 93 (10). 105018 . pp. 1-13.

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.

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

Dzhioev, Alan A., and Kosov, D.S.
(2014)
*Nonequilibrium configuration interaction method for transport in correlated quantum systems.*
Journal of Physics A: Mathematical and Theoretical, 47 (9). 095002. pp. 1-17.

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.

Dolgikh, Anton V., and Kosov, Daniel S.
(2013)
*Out-of-equilibrium one-dimensional disordered dipole chain.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 88 (1). 012118. pp. 1-11.

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). 084705. 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). 224709. pp. 1-5.

Kosov, Daniel S., Prosen, Tomaž, and Žunkovič, Bojan
(2013)
*A Markovian kinetic equation approach to electron transport through a quantum dot coupled to superconducting leads.*
Journal of Physics: Condensed Matter, 25 (7). 075702. pp. 1-9.

Dzhioev, Alan A., Kosov, Daniel S., and von Oppen, Felix
(2013)
*Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents.*
Journal of Chemical Physics, 138 (13). 134103. pp. 1-9.

Dzhioev, Alan A., and Kosov, D.S.
(2012)
*Nonequilibrium perturbation theory in Liouville–Fock space for inelastic electron transport.*
Journal of Physics: Condensed Matter, 24. 22534. p. 225304.

Dzhioev, Alan A., and Kosov, Daniel
(2012)
*Solvent-induced current-voltage hysteresis and negative differential resistance in molecular junctions.*
Physical Review B, 85. 033408. pp. 1-4.

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.

Dzhioev, Alan A., and Kosov, D.S.
(2011)
*Kramers problem for nonequilibrium current-induced chemical reactions.*
Journal of Chemical Physics, 135 (7). 074701. pp. 1-5.

Kosov, Daniel S., Prosen, Tomaz, and Zunkovic, Bojan
(2011)
*Lindblad master equation approach to superconductivity in open quantum systems.*
Journal of Physics A: mathematical and theoretical, 44 (46). 462001. pp. 1-6.

Dzhioev, Alan A., and Kosov, D.S.
(2011)
*Second-order post-Hartree–Fock perturbation theory for the electron current.*
Journal of Chemical Physics, 134. 154107. pp. 1-7.

Dzhioev, Alan, and Kosov, Daniel
(2011)
*Stability analysis of multiple nonequilibrium fixed points in self-consistent electron transport calculations.*
Journal of Chemical Physics, 135 (17). 174111. pp. 1-7.

Dzhioev, Alan A., and Kosov, D.S.
(2011)
*Super-fermion representation of quantum kinetic equations for the electron transport problem.*
Journal of Chemical Physics, 134. 044121. pp. 1-13.

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.

Gelin, M.F., and Kosov, D.S.
(2009)
*Asymptotic nonequilibrium steady-state operators.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 80 (2). 022101. pp. 1-4.

Gelin, M.F., and Kosov, D.S.
(2009)
*Calculation of semiclassical free energy differences along nonequilibrium classical trajectories.*
Journal of Chemical Physics, 131. 164510. pp. 1-5.

Gelin, M.F., and Kosov, D.S.
(2009)
*Microscopic origin of the jump diffusion model.*
Journal of Chemical Physics, 130. 134502. pp. 1-7.

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

Gelin, M.F., and Kosov, D.S.
(2008)
*Doorway–window description of sequential three-pulse photon echo signals.*
Chemical Physics, 347 (1-3). pp. 177-184.

Kosov, D.S., Gelin, M.F., and Vdovin, A.I.
(2008)
*Calculations of canonical averages from the grand canonical ensemble.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 77 (2). 021120. pp. 1-6.

Gelin, M.F., and Kosov, D.S.
(2008)
*Directed motion and useful work from an isotropic nonequilibrium distribution.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 77 (1). 011115. pp. 1-5.

Gelin, M.F., and Kosov, D.S.
(2008)
*Self-consistent Hartree-Fock approximation for non-equilibrium electron transport through nanostructures.*
In: Proceedings of the American Institute of Physics Conference (2008) pp. 115-121. From: Nuclei and Mesoscopic Physics: workshop on nuclei and mesoscopic physics, 20-22 October 2007, Michigan, USA.

Gelin, M.F., and Kosov, D.S.
(2008)
*Unified approach to the derivation of work theorems for equilibrium and steady-state, classical and quantum Hamiltonian systems.*
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 78 (1). 011116. pp. 1-9.

Gelin, M.F., and Kosov, D.S.
(2007)
*Manifestation of nonequilibrium initial conditions in molecular rotation: the generalized J-diffusion model.*
Journal of Chemical Physics, 127 (14). 144511. pp. 1-13.

Li, Zhenyu, and Kosov, Daniel
(2007)
*Nature of well-defined conductance of amine-anchored molecular junctions: density functional calculations.*
Physical Review B, 76 (3). 035415. pp. 1-7.

Gelin, M.F., and Kosov, D.S.
(2007)
*Velocity dependence of friction and Kramers relaxation rates.*
Journal of Chemical Physics, 126 (24). 244501. pp. 1-5.

Gelin, M.F., and Kosov, D.S.
(2006)
*Angular momentum dependent friction slows down rotational relaxation under nonequilibrium conditions.*
Journal of Chemical Physics, 125 (22). 224502. 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.

Gelin, M.F., and Kosov, D.S.
(2006)
*Molecular reorientation in hydrogen-bonding liquids: through algebraic ∼t⁻³∕² relaxation toward exponential decay.*
Journal of Chemical Physics, 124 (14). 144514. pp. 1-8.

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.

Gelin, M.F., Li, Zhenyu, and Kosov, Daniel
(2006)
*Self-similarity of single-channel transmission for electron transport in nanowires.*
Journal of Chemical Physics, 124 (10). 104703. pp. 1-5.

Gelin, M.F., and Kosov, D.S.
(2006)
*What can be learned about molecular reorientation from single molecule polarization microscopy?*
Journal of Chemical Physics, 125 (5). 054708. pp. 1-8.

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.

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.

Kosov, D.S.
(2004)
*Lagrange multiplier based transport theory for quantum wires.*
Journal of Chemical Physics, 120 (15). pp. 7165-7168.

Mu, Yuguang, Kosov, Daniil S., and Stock, Gerhard
(2003)
*Conformational dynamics of trialanine in water. 2. Comparison of AMBER, CHARMM, GROMOS, and OPLS force fields to NMR and infrared experiments.*
Journal of Physical Chemistry Part B, 107 (21). pp. 5064-5073.

Kosov, D.S.
(2003)
*Kohn–Sham equations for nanowires with direct current.*
Journal of Chemical Physics, 119 (1). pp. 1-5.

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.

Kosov, D.S.
(2002)
*Schrödinger equation for current carrying states.*
Journal of Chemical Physics, 116 (14). pp. 6368-6375.

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.

Fuchs, C., Kosov, D.S., Faessler, Amand, Wang, Z.S., and Waindzoch, T.
(1998)
*Consequences of covariant kaon dynamics in heavy ion collisions.*
Physics Letters B, 434 (3-4). pp. 245-250.

Kosov, D.S., Fuchs, C., Martemyanov, B.V., and Faessler, Amand
(1998)
*Constraints on the relativistic mean field of Δ-isobar in nuclear matter.*
Physics Letters B, 421 (1-4). pp. 37-40.

Wang, Z.S., Faessler, Amand, Fuchs, C., Uma Maheswari, V.S., and Kosov, D.S.
(1998)
*Role of the Coulomb interaction in the flow and the azimuthal distribution of kaons from heavy ion reactions.*
Nuclear Physics A, 628 (1). pp. 151-160.

Fuchs, C., Waindzoch, T., Faessler, Amand, and Kosov, D.S.
(1998)
*Scalar and vector decomposition of the nucleon self-energy in the relativistic Brueckner approach.*
Physical Review C, 58 (4). pp. 2022-2032.

Wang, Z.S., Faessler, Amand, Fuchs, C., Uma Maheswari, V.S., and Kosov, D.S.
(1997)
*Anisotropy of subthreshold K+ emission in heavy ion reactions.*
Physical Review Letters , 79 (21). pp. 4096-4099.

Fuchs, C., Wang, Z., Sehn, L., Faessler, Amand, Uma Maheswari, V.S., and Kosov, D.S.
(1997)
*Origin of subthreshold K+ production in heavy ion collisions.*
Physical Review C, 56 (2). R606-R609.

Vdovin, A.I., Kosov, D.S., and Nawrocka, W.
(1997)
*Self-consistent random-phase approximation for hot finite Fermi systems.*
Theoretical and Mathematical Physics, 111 (2). pp. 613-620.

Avdeenkov, A.V., Kosov, D.S., and Vdovin, A.I.
(1996)
*Renormalized RPA in finite temperature.*
Modern Physics Letters A, 11 (10). pp. 853-859.

Kosov, D.S., and Vdovin, A. I.
(1996)
*Approximate number projection at finite temperature.*
Zeitschrift für Physik A: Hadrons and Nuclei, 355 (1). pp. 17-21.

Kosov, D.S., and Vdovin, A.I.
(1994)
*The TFD treatment of the quasiparticle-phonon interaction at finite temperature.*
Modern Physics Letters A, 9 (19). pp. 1735-1743.