| Density functional study of small molecules and transition‐metal carbonyls using revised PBE functionals A Matveev, M Staufer, M Mayer, N Rösch International journal of quantum chemistry 75 (4‐5), 863-873, 1999 | 203 | 1999 |
| Adsorption of transition metal atoms on oxygen vacancies and regular sites of the MgO (001) surface AV Matveev, KM Neyman, IV Yudanov, N Rösch Surface science 426 (1), 123-139, 1999 | 202 | 1999 |
| How the C− O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts IV Yudanov, AV Matveev, KM Neyman, N Rösch Journal of the American Chemical Society 130 (29), 9342-9352, 2008 | 99 | 2008 |
| Single d-Metal Atoms on Fs and Fs+ Defects of MgO(001): A Theoretical Study across the Periodic Table KM Neyman, C Inntam, AV Matveev, VA Nasluzov, N Rösch Journal of the American Chemical Society 127 (33), 11652-11660, 2005 | 95 | 2005 |
| Density functional study of M4 clusters (M= Cu, Ag, Ni, Pd) deposited on the regular MgO (001) surface AV Matveev, KM Neyman, G Pacchioni, N Rösch Chemical physics letters 299 (6), 603-612, 1999 | 94 | 1999 |
| Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method KM Neyman, DI Ganyushin, AV Matveev, VA Nasluzov The Journal of Physical Chemistry A 106 (19), 5022-5030, 2002 | 91 | 2002 |
| Comparative study of relativistic density functional methods applied to actinide species AcO22+ and AcF6 for Ac = U, Np M García‐Hernández, C Lauterbach, S Krüger, A Matveev, N Rösch Journal of computational chemistry 23 (8), 834-846, 2002 | 87 | 2002 |
| PARAGAUSS version 3.0 T Belling, T Grauschopf, S Krüger, F Nörtemann, M Staufer, M Mayer, ... Technische Universität München, 2004 | 81* | 2004 |
| The electron–electron interaction in the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem A Matveev, N Rösch The Journal of chemical physics 118 (9), 3997-4012, 2003 | 50 | 2003 |
| Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials N Rösch, A Matveev, VA Nasluzov, KM Neyman, L Moskaleva, S Krüger Theoretical and Computational Chemistry 14, 656-722, 2004 | 46 | 2004 |
| Improving upon string methods for transition state discovery H Chaffey-Millar, A Nikodem, AV Matveev, S Krüger, N Rösch Journal of Chemical Theory and Computation 8 (2), 777-786, 2012 | 40 | 2012 |
| Linear response formalism for the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem: First‐and second‐order nuclear displacement derivatives of the energy AV Matveev, VA Nasluzov, N Rösch International Journal of Quantum Chemistry 107 (15), 3236-3249, 2007 | 34 | 2007 |
| Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn–Sham problem. The symmetry module of the program ParaGauss AV Matveev, M Mayer, N Rösch Computer physics communications 160 (2), 91-119, 2004 | 30 | 2004 |
| The DFT+ U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3 R Ramakrishnan, AV Matveev, N Rösch Chemical Physics Letters 468 (4-6), 158-161, 2009 | 27 | 2009 |
| Atomic approximation to the projection on electronic states in the Douglas-Kroll-Hess approach to the relativistic Kohn-Sham method AV Matveev, N Rösch The Journal of chemical physics 128 (24), 2008 | 27 | 2008 |
| Spin–orbit interaction in the Douglas–Kroll approach to relativistic density functional theory: the screened nuclear potential approximation for molecules S Majumder, AV Matveev, N Rösch Chemical physics letters 382 (1-2), 186-193, 2003 | 26 | 2003 |
| Relativistic Electronic Structure Theory–Applications N Rösch, A Matveev, VA Nasluzov, KM Neyman, L Moskaleva, S Krüger, ... Theoretical and Computational Chemistry Series 14, 656-722, 2004 | 21 | 2004 |
| The heat of formation of the uranyl dication: Theoretical evaluation based on relativistic density functional calculations LV Moskaleva, AV Matveev, S Krüger, N Rösch Chemistry–A European Journal 12 (2), 629-634, 2006 | 19 | 2006 |
| Effects of the self-interaction error in Kohn–Sham calculations: A DFT+ U case study on penta-aqua uranyl (VI) R Ramakrishnan, AV Matveev, N Rösch Computational and Theoretical Chemistry 963 (2-3), 337-343, 2011 | 16 | 2011 |
| The heat of formation of gaseous PuO 2 2+ from relativistic density functional calculations LV Moskaleva, AV Matveev, J Dengler, N Rösch Physical Chemistry Chemical Physics 8 (32), 3767-3773, 2006 | 15 | 2006 |
Sonjoy MajumderProfessor, Department of Physics, Indian Institute of Technology, KharagpurVerified email at phy.iitkgp.ac.in
