≡ Menu

Publications

1. Sit, P. H. L.; Car, R.; Cohen, M. H.; Selloni, A., Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water. P Natl Acad Sci USA 2013, 110 (6), 2017-2022.

2. Santra, B.; Klimes, J.; Tkatchenko, A.; Alfe, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M., On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. J Chem Phys 2013, 139 (15).

3. Palmer, J. C.; Car, R.; Debenedetti, P. G., The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. Faraday Discuss 2013, 167, 77-94.

4. DiStasio, R. A.; Santra, B.; Li, Z. F.; Car, R., Liquid water from first principles: The importance of exact exchange, dispersion interactions, and nuclear quantum effects. Abstr Pap Am Chem S 2013, 245.

5. DiStasio, R. A.; Marcotte, E.; Car, R.; Stillinger, F. H.; Torquato, S., Designer spin systems via inverse statistical mechanics. Phys Rev B 2013, 88 (13).

6. Car, R., Ab-initio liquid water: The state of the art. Abstr Pap Am Chem S 2013, 246.

7. Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M., Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys Rev Lett 2012, 108 (23).

8. Sit, P. H. L.; Car, R.; Cohen, M. H.; Selloni, A., Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. Abstr Pap Am Chem S 2012, 243.

9. Liu, L. M.; Car, R.; Selloni, A.; Dabbs, D. M.; Aksay, I. A.; Yetter, R. A., Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations. J Am Chem Soc 2012, 134 (46), 19011-19016.

10. Kong, L. Z.; Wu, X. F.; Car, R., Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice. Phys Rev B 2012, 86 (13).

11. Flammini, D.; Pietropaolo, A.; Senesi, R.; Andreani, C.; McBride, F.; Hodgson, A.; Adams, M. A.; Lin, L.; Car, R., Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data. J Chem Phys 2012, 136 (2).

12. DiStasio, R. A.; Li, Z. F.; Car, R., Effect of van der Waals interactions on the structure of liquid water. Abstr Pap Am Chem S 2012, 244.

13. Zipoli, F.; Car, R.; Cohen, M. H.; Selloni, A., Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature. Catal Today 2011, 165 (1), 160-170.

14. Tang, Y. H.; Kioussis, N.; Kalitsov, A.; Car, R., Effect of disorder on spin-transfer torque in magnetic tunnel junctions. J Appl Phys 2011, 109 (7).

15. Sit, P. H. L.; Zipoli, F.; Chen, J.; Car, R.; Cohen, M. H.; Selloni, A., Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier-Function Analysis. Chem-Eur J 2011, 17 (43), 12136-12143.

16. Sit, P. H. L.; Car, R.; Cohen, M. H.; Selloni, A., Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations. Inorg Chem 2011, 50 (20), 10259-10267.

17. Santra, B.; Klimes, J.; Alfe, D.; Tkatchenko, A.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M., Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Phys Rev Lett 2011, 107 (18).

18. Lin, L.; Morrone, J. A.; Car, R.; Parrinello, M., Momentum distribution, vibrational dynamics, and the potential of mean force in ice. Phys Rev B 2011, 83 (22).

19. Lin, L.; Morrone, J. A.; Car, R., Correlated Tunneling in Hydrogen Bonds. J Stat Phys 2011, 145 (2), 365-384.

20. Zipoli, F.; Car, R.; Cohen, M. H.; Selloni, A., Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode. J Am Chem Soc 2010, 132 (25), 8593-8601.

21. Zipoli, F.; Car, R.; Cohen, M. H.; Selloni, A., Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water. J Chem Theory Comput 2010, 6 (11), 3490-3502.

22. Tang, Y. H.; Kioussis, N.; Kalitsov, A.; Butler, W. H.; Car, R., Influence of asymmetry on bias behavior of spin torque. Phys Rev B 2010, 81 (5).

23. Pulizzi, F.; Car, R., From ab initio onwards. Nat Mater 2010, 9 (9), 694-695.

24. Morrone, J. A.; Lin, L.; Car, R., Nuclear quantum effects in water. Geochim Cosmochim Ac 2010, 74 (12), A728-A728.

25. Lin, L.; Morrone, J. A.; Car, R.; Parrinello, M., Displaced Path Integral Formulation for the Momentum Distribution of Quantum Particles. Phys Rev Lett 2010, 105 (11).

26. Chen, W.; Wu, X. F.; Car, R., X-Ray Absorption Signatures of the Molecular Environment in Water and Ice. Phys Rev Lett 2010, 105 (1).

27. Car, R.; Parrinello, M., A model approach to modelling. Nat Mater 2010, 9 (9), 687-687.

28. Zipoli, F.; Car, R.; Cohen, M. H.; Selloni, A., Hydrogen Production by the Naked Active Site of the Di-iron Hydrogenases in Water. J Phys Chem B 2009, 113 (39), 13096-13106.

29. Zipoli, F.; Car, R.; Cohen, M. H.; Dismukes, G. C.; Selloni, A., PHYS 154-Effects of a water environment on the structure and H2 production of the [FeFe]H cluster of di-iron hydrogenase. Abstr Pap Am Chem S 2009, 237.

30. Wu, X. F.; Walter, E. J.; Rappe, A. M.; Car, R.; Selloni, A., Hybrid density functional calculations of the band gap of GaxIn1-xN. Phys Rev B 2009, 80 (11).

31. Wu, X. F.; Selloni, A.; Car, R., Order-N implementation of exact exchange in extended insulating systems. Phys Rev B 2009, 79 (8).

32. Tang, Y. H.; Kioussis, N.; Kalitsov, A.; Butler, W. H.; Car, R., Controlling the Nonequilibrium Interlayer Exchange Coupling in Asymmetric Magnetic Tunnel Junctions. Phys Rev Lett 2009, 103 (5).

33. Prodan, E.; Car, R., Theory of tunneling transport in periodic chains. Phys Rev B 2009, 80 (3).

34. Morrone, J. A.; Lin, L.; Car, R., Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space. J Chem Phys 2009, 130 (20).

35. Lin, L.; Lu, J. F.; Ying, L. X.; Car, R.; E, W. N., Fast Algorithm for Extracting the Diagonal of the Inverse Matrix with Application to the Electronic Structure Analysis of Metallic Systems. Commun Math Sci 2009, 7 (3), 755-777.

36. Lin, L.; Lu, J. F.; Car, R.; E, W. N., Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems. Phys Rev B 2009, 79 (11).

37. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys-Condens Mat 2009, 21 (39).

38. Cohen, M. H.; Wasserman, A.; Car, R.; Burke, K., Charge Transfer in Partition Theory. J Phys Chem A 2009, 113 (10), 2183-2192.