Spin orbit interaction in the Douglas Kroll approach to relativistic density functional theory: the screened nuclear potential approximation for molecules
Sonjoy Majumder , Alexei V Matveev , Notker Rösch
Chemical Physics Letters 382 ( 1) 186 -193
17
2003
INOR 906-Computational studies on uranyl complexes in aqueous solution
Notker Roesch , Florian Schlosser , Sven Krueger , Lyudmila V Moskaleva
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 232
2006
Supplementary information to be published electronically
Lyudmila V Moskaleva , Alexei V Matveev , Joachim Dengler , Notker Rösch
reactions 1 R21 -R21
ParaGauss---A Parallel Implementation of the Density Functional Method: Spin-Orbit Interaction in the Douglas-Kroll-Hess Approach and a Novel Two-Component Treatment of Spin-Independent Interaction Terms
Alexei V Matveev
Technische Universität München
2
2003
Response to Geometric Distortions from Atom‐Based Relativistic Projection on Electronic States
Alexei V Matveev , Notker Rösch
AIP Conference Proceedings 963 ( 2) 252 -255
2007
ParaGauss: The Density Functional Program ParaCauss for Complex Systems in Chemistry
Sven Krüger Notker Rösch , Vladimir A Nasluzov , Alexei V Matveev
High Performance Computing in Science and Engineering, Garching 2004: Transaction of the KONWIHR Result Workshop, October 14-15, 2004, Technical University of Munich, Garching, Germany 285 -285
2006
Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn–Sham problem. The symmetry module of the program ParaGauss
Alexei V. Matveev , Markus Mayer , Notker Rösch
Computer Physics Communications 160 ( 2) 91 -119
17
2004
The DFT + U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3
Raghunathan Ramakrishnan , Alexei V. Matveev , Notker Rösch
Chemical Physics Letters 468 ( 4) 158 -161
18
2009
Scalable properties of metal clusters: A comparative DFT study of ionic-core treatments
Remi Marchal , Ilya V. Yudanov , Alexei V. Matveev , Notker Rösch
Chemical Physics Letters 578 92 -96
8
2013
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
Alexei V. Matveev , Vladimir A. Nasluzov , Notker Rösch
International Journal of Quantum Chemistry 107 ( 15) 3236 -3249
21
2007
Characterization of optical spectra of interacting systems: Application to oxide‐supported metal clusters
Miquel Huix-Rotllant , Ajanta Deka , Alexei V. Matveev , Sergey I. Bosko
International Journal of Quantum Chemistry 108 ( 15) 2978 -2990
3
2008
Single d-Metal Atoms on Fs and Fs+ Defects of MgO(001): A Theoretical Study across the Periodic Table
Konstantin M. Neyman , Chan Inntam , Alexei V. Matveev , Vladimir A. Nasluzov
Journal of the American Chemical Society 127 ( 33) 11652 -11660
93
2005
The Heat of Formation of the Uranyl Dication: Theoretical Evaluation Based on Relativistic Density Functional Calculations
Lyudmila V. Moskaleva , Alexei V. Matveev , Sven Krüger , Notker Rösch
Chemistry: A European Journal 12 ( 2) 629 -634
16
2006
Improving Upon String Methods for Transition State Discovery
Hugh Chaffey-Millar , Astrid Nikodem , Alexei V. Matveev , Sven Krüger
Journal of Chemical Theory and Computation 8 ( 2) 777 -786
19
2012
Efficient Two-Step Procedures for Locating Transition States of Surface Reactions.
Astrid Nikodem , Alexei V. Matveev , Bo-Xiao Zheng , Notker Rösch
Journal of Chemical Theory and Computation 9 ( 1) 588 -599
7
2013
How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts.
Ilya V. Yudanov , Alexei V. Matveev , Konstantin M. Neyman , Notker Rösch
Journal of the American Chemical Society 130 ( 29) 9342 -9352
64
2008
Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface
Alexei V. Matveev , Konstantin M. Neyman , Gianfranco Pacchioni , Notker Rösch
Chemical Physics Letters 299 ( 6) 603 -612
68
1999
Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method
Konstantin M. Neyman , Dmitri I. Ganyushin , Alexei V. Matveev , Vladimir A. Nasluzov
Journal of Physical Chemistry A 106 ( 19) 5022 -5030
58
2002
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations
Raghunathan Ramakrishnan , Alexei V. Matveev , Sven Krüger , Notker Rösch
Theoretical Chemistry Accounts 130 ( 2) 361 -369
6
2011
Effects of the self-interaction error in Kohn–Sham calculations: A DFT + U case study on penta-aqua uranyl(VI)
Raghunathan Ramakrishnan , Alexei V. Matveev , Notker Rösch
Computational and Theoretical Chemistry 963 ( 2) 337 -343
9
2011