引用次数
引用: 34,666
H-指数: 89
I10-指数 : 336
出版物: 610
Construction of environment states in quantum-chemical density-matrix renormalization group calculations.
Gerrit Moritz , Markus Reiher
Journal of Chemical Physics 124 ( 3) 034103 -034103
59
2006
Exact decoupling of the Dirac Hamiltonian. III. Molecular properties.
Alexander Wolf , Markus Reiher
Journal of Chemical Physics 124 ( 6) 064102 -064102
66
2006
Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order.
Alexander Wolf , Markus Reiher
Journal of Chemical Physics 124 ( 6) 064103 -064103
53
2006
Symposium für Theoretische Chemie in Suhl
Barbara Kirchner , Markus Reiher
Nachrichten aus der Chemie 53 ( 1) 64 -64
2005
Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas–Kroll transformation
Alexander Wolf , Markus Reiher , Bernd Artur Hess
Journal of Chemical Physics 120 ( 18) 8624 -8631
42
2004
Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation.
Christopher J. Stein , Markus Reiher
Journal of Physical Chemistry A 124 ( 14) 2834 -2841
1
2020
(N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study
Alexander Betz , Lian Yu , Markus Reiher , Annie-Claude Gaumont
Journal of Organometallic Chemistry 693 ( 15) 2499 -2508
19
2008
autoCAS: A Program for Fully Automated Multiconfigurational Calculations
Christopher J. Stein , Markus Reiher
Journal of Computational Chemistry 40 ( 25) 2216 -2226
28
2019
Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling
Gregor N. Simm , Paul L. Türtscher , Markus Reiher
arXiv: Chemical Physics
37
2019
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante , Jochen Autschbach , Rebecca K. Carlson , Liviu F. Chibotaru
Journal of Computational Chemistry 37 ( 5) 506 -541
1,325
2016
Stabilization of activated fragments by shell-wise construction of an embedding environment.
Florian Krausbeck , Jan-Grimo Sobez , Markus Reiher
Journal of Computational Chemistry 38 ( 14) 1023 -1038
4
2017
Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages
Cornelius Gropp , Tamara Husch , Nils Trapp , Markus Reiher
Journal of the American Chemical Society 139 ( 35) 12190 -12200
12
2017
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes
Shashi Bhushan Sinha , Dimitar Y. Shopov , Liam S. Sharninghausen , Christopher J. Stein
Journal of the American Chemical Society 139 ( 28) 9672 -9683
22
2017
Nuclear-Electronic All-Particle Density Matrix Renormalization Group
Andrea Muolo , Alberto Baiardi , Robin Feldmann , Markus Reiher
arXiv: Chemical Physics
1
2020
Modern quantum chemistry with [Open]Molcas
Francesco Aquilante , Jochen Autschbach , Alberto Baiardi , Stefano Battaglia
Journal of Chemical Physics 152 ( 21) 214117 -214117
210
2020
Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations.
Frank Neese , Alexander Wolf , Timo Fleig , Markus Reiher
Journal of Chemical Physics 122 ( 20) 204107 -204107
69
2005
Chemical Bonding in Open-Shell Transition-Metal Complexes
Katharina Boguslawski , Markus Reiher
The Chemical Bond 219 -252
4
2014
Important for the Definition of Terminology in Computational Chemistry
Markus Reiher
Angewandte Chemie 47 ( 38) 7171 -7171
2
2008
Wasserstoffbrücken-Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno-acetylenischen Käfigrezeptoren
Cornelius Gropp , Tamara Husch , Nils Trapp , Markus Reiher
Angewandte Chemie 130 ( 50) 16534 -16539
2018
A stable phosphanyl phosphaketene and its reactivity
Zhongshu Li , Xiaodan Chen , Maike Bergeler , Markus Reiher
Dalton Transactions 44 ( 14) 6431 -6438
43
2015