Publications Professor Lüchow

Showing 1 - 50 of 88 Results

  • Titel
  • Dindic, Christina
    Microwave spectroscopic and quantum chemical investigations on aromatic five-membered heterocycles with a carbonyl substituent
    [DOI: 10.18154/RWTH-2022-07295]
  • Reuter, Leonard; van Staalduinen, N.; Simons, Jasmin; Ludovicy, J.; Lüchow, Arne
    Multi-center bonds as resonance hybrids : A real space perspective
    The journal of chemical physics, 156, 224107 (2022)
    [DOI: 10.1063/5.0090607]
  • Schäfer, Felix; Egger, Sebastian; Steiner, Dietmar; Carré, Maxime; Eichel, Rüdiger-A.
    Control of oxygen-to-carbon ratio and fuel utilization with regard to solid oxide fuel cell systems with anode exhaust gas recirculation : A review
    Journal of power sources, 524, 231077 (2022)
    [DOI: 10.1016/j.jpowsour.2022.231077]
  • Beine, Anna Katharina; Ludovicy, Jil; Chai, Jiachun; Hofmann, Jan P.; Glotzbach, Christoph; Hausoul, Peter J. C.; Palkovits, Regina
    Ru on N-doped Carbon for the Selective Hydrogenolysis of Sugars and Sugar Alcohols
    ChemCatChem : heterogeneous & homogeneous & bio- & nano-catalysis, e202101908 (2022)
    [DOI: 10.1002/cctc.202101908]
  • Wong, Zeng Rong; Schramm, Tim K.; Loipersberger, Matthias; Head-Gordon, Martin; Toste, F. Dean
    Revisiting the Bonding Model for Gold(I) Species : The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex
    Angewandte Chemie / International edition, e202202019 (2022)
    [DOI: 10.1002/anie.202202019]
  • Dindic, Christina; Ludovicy, Jil; Terzi, Vladimir; Lüchow, Arne; Vogt, Natalja; Demaison, Jean; Nguyen, Ha Vinh Lam
    Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene
    Physical chemistry, chemical physics : PCCP, 24, 3804-3815 (2022)
    [DOI: 10.1039/D1CP04478H]
  • Samantray, Suman
    Essays on the interplay between glycosaminoglycans and amyloid-β peptides
    [DOI: 10.18154/RWTH-2021-11244]
  • Heuer, Michael Andree
    Ab initio insights into the electronic structure from probability density analysis
    [DOI: 10.18154/RWTH-2021-09388]
  • Jezierska, Aneta; Błaziak, Kacper; Klahm, Sebastian Niklas; Lüchow, Arne; Panek, Jarosław J.
    Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches
    International journal of molecular sciences, 22, 8033 (2021)
    [DOI: 10.3390/ijms22158033]
  • Reuter, Leonard; Lüchow, Arne
    Real space electron delocalization, resonance, and aromaticity in chemistry
    Nature Communications, 12, 4820 (2021)
    [DOI: 10.1038/s41467-021-25091-8]
  • Dindic, Christina; Lüchow, Arne; Vogt, Natalja; Demaison, Jean; Nguyen, Ha Vinh Lam
    Equilibrium Structure in the Presence of Methyl Internal Rotation : Microwave Spectroscopy and Quantum Chemistry Study of the Two Conformers of 2-Acetylfuran
    The journal of physical chemistry / A, 125, 4986-4997 (2021)
    [DOI: 10.1021/acs.jpca.1c01733]
  • Heuer, Michael Andree; Reuter, Leonard; Lüchow, Arne
    Ab Initio Dot Structures Beyond the Lewis Picture
    Molecules : a journal of synthetic chemistry and natural product chemistry, 26, 911 (2021)
    [DOI: 10.3390/molecules26040911]
  • Andresen, Maike
    Structures and internal dynamics of ketones studied by microwave spectroscopy and quantum chemistry
    [DOI: 10.18154/RWTH-2021-01709]
  • Reuter, Leonard; Lüchow, Arne
    On the connection between probability density analysis, QTAIM, and VB theory
    Physical chemistry, chemical physics : PCCP, 22, 25892-25903 (2020)
    [DOI: 10.1039/D0CP02209H]
  • Shertzer, J.; Scott, T. C.
    Solution of the 3D logarithmic Schrödinger equation with a central potential
    Journal of physics communications, 4, 065004 (2020)
    [DOI: 10.1088/2399-6528/ab941d]
  • Lüchow, Arne
    Optimized Quantum Monte Carlo Wave Functions : wave function optimization in Quantum Monte Carlo
    Many-Body Methods for Real Materials : Autumn School organized by the Institute for Advanced Simulation at Forschungszentrum Jülich, 16 - 20 September 2019 : Lecture Notes of the Autumn School on Correlated Electrons 2019 / Forschungszentrum Jülich GmbH, Institute for Advanced Simulation; Eva Pavarini, Erik Koch, and Shiwei Zhang (Eds.), [1]-25 (2019)
  • Ludovicy, Jil; Haghighi Mood, Kaveh; Lüchow, Arne
    Full Wave Function Optimization with Quantum Monte Carlo : A Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS
    Journal of chemical theory and computation : JCTC, 15, 5221-5229 (2019)
    [DOI: 10.1021/acs.jctc.9b00241]
  • Haghighi Mood, Kaveh
    Full wavefunction optimization with quantum Monte Carlo : and its effect on the quality of nodal surfaces of transition metal compounds
    [DOI: 10.18154/RWTH-2019-00256]
  • Schulte, Christoph
    Jastrow-Korrelationsfunktionen für Quanten-Monte-Carlo
    [DOI: 10.18154/RWTH-2018-230228]
  • Haghighi Mood, Kaveh; Lüchow, Arne
    Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS
    The journal of physical chemistry / A, 6165-6171 (2017)
    [DOI: 10.1021/acs.jpca.7b05798]
  • Carballo Pacheco, Martin
    Atomistic Simulations of Amyloidogenic Peptides and Their Aggregation
    [DOI: 10.18154/RWTH-2017-07211]
  • Klahm, Sebastian Niklas
    Ab-initio-Schwingungsspektroskopie zu starren und nicht starren Molekülen
    [DOI: 10.18154/RWTH-2017-07140]
  • Schulte, Christoph; Lüchow, Arne
    Quantum Monte Carlo Calculations on the Anomeric Effect
    Recent Progress in Quantum Monte Carlo / Shigenori Tanaka, Editor, Kobe University Kobe, Japan; Pierre-Nicholas Roy, Editor, University of Waterloo, Waterloo, Ontario, Canada; Lubos Mitas, Editor, North Carolina State University, Raleigh, North Carolina, 89-105 (2016)
    [DOI: 10.1021/bk-2016-1234.ch006]
  • Lüchow, Arne; Sturm, Alexander; Schulte, Christoph; Haghighi Mood, Kaveh
    Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions
    The journal of chemical physics, 142, 084111 (2015)
    [DOI: 10.1063/1.4909554]
  • Callsen, Martin
    Ab initio investigations of π-conjugated-molecule-metal interfaces for molecular electronics and spintronics
    Schriften des Forschungszentrums Jülich : Reihe Schlüsseltechnologien 92 (2015)
  • Kannengießer, Raphaela; Klahm, Sebastian; Nguyen, Ha Vinh Lam; Lüchow, Arne; Stahl, Wolfgang
    The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide
    The journal of chemical physics, 141, 204308 (2014)
    [DOI: 10.1063/1.4901980]
  • Berner, Raphael; Petz, René; Lüchow, Arne
    Towards Correlated Sampling for the Fixed-Node Diffusion Quantum Monte Carlo Method
    Zeitschrift für Naturforschung / Section A, a journal of physical sciences, 69, 279-286 (2014)
    [DOI: 10.5560/ZNA.2014-0002]
  • Klahm, Sebastian; Lüchow, Arne
    Accurate rotational barrier calculations with diffusion quantum Monte Carlo
    Chemical physics letters, 600, 7-9 (2014)
    [DOI: 10.1016/j.cplett.2014.03.044]
  • Lüchow, Arne
    Maxima of Ψ 2 : a connection between quantum mechanics and Lewis structures
    Journal of computational chemistry, 35, 854-864 (2014)
    [DOI: 10.1002/jcc.23561]
  • Lüchow, Arne; Petz, René
    Single Electron Densities from Quantum Monte Carlo Simulations
    Advances in quantum Monte Carlo / Shigenori Tanaka; Stuart M. Rothstein; William A. Lester (eds.), 65-75 (2012)
    [DOI: 10.1021/bk-2012-1094.ch006]
  • Petz, René
    Berechnung und Analyse der elektronischen Struktur molekularer Systeme mittels Quanten-Monte-Carlo-Verfahren
  • Lüchow, Arne; Petz, René
    Single electron densities: a new tool to analyze molecular wavefunctions
    Journal of computational chemistry, 32, 2619-2626 (2011)
    [DOI: 10.1002/jcc.21841]
  • Schwarz, Annett
    Quanten-Monte-Carlo : Optimierung von Wellenfunktionen und Benchmarkrechnungen
  • Petz, René; Lüchow, Arne
    Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo
    ChemPhysChem, 12, 2031-2034 (2011)
    [DOI: 10.1002/cphc.201000942]
  • Lüchow, Arne
    Quantum Monte Carlo methods
    Wiley interdisciplinary reviews : WIREs / Computational Molecular Science, 1, 388-402 (2011)
    [DOI: 10.1002/wcms.40]
  • Berner, Raphael; Lüchow, Arne
    Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 114, 13222-13227 (2010)
    [DOI: 10.1021/jp108605g]
  • Lüchow, Arne; Petz, René; Schwarz, Annett
    Electron structure quantum Monte Carlo
    Zeitschrift für physikalische Chemie, 224, 343-355 (2010)
    [DOI: 10.1524/zpch.2010.6109]
  • Lüchow, Arne; Petz, René
    Electron structure quantum Monte Carlo
    Chemical modelling applications and theory : a review of the literature published between June 2008 and December 2009 / Ed. Michael Springborg. Authors Y. Aoki ..., 237-255 (2010)
    [DOI: 10.1039/9781849730884-00237]
  • Berner, Raphael
    Anwendung und Weiterentwicklung der Diffusions-Quanten-Monte-Carlo-Methode
  • Sielk, Jan; Wieland, Thomas; Lüchow, Arne
    Quantum chemical investigation of the adsorption of methanol on a cluster model of faujasite
    Journal of molecular structure, 910, 8-13 (2009)
    [DOI: 10.1016/j.theochem.2009.06.009]
  • Bialach, P. M.; Braun, Michaela; Lüchow, Arne; Gerhards, M.
    Structures of isolated Co2 (alcohol)1 cluster anions
    Physical chemistry, chemical physics : PCCP, 11, 10403-10409 (2009)
    [DOI: 10.1039/B912703H]
  • Korth, Martin; Lüchow, Arne; Grimme, Stefan
    Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 112, 2104-2109 (2008)
    [DOI: 10.1021/jp077592t]
  • Lüchow, Arne; Bande, Annika
    Vanadium oxide compounds with quantum Monte Carlo
    Physical chemistry, chemical physics : PCCP, 10, 3371-3376 (2008)
    [DOI: 10.1039/B803571G]
  • Albrecht, Markus; Wesselt, Claudia; de Groot, Marita; Rissanen, Kari; Lüchow, Arne
    Structural Versatility of Anion−π Interactions in Halide Salts with Pentafluorophenyl Substituted Cations
    Journal of the American Chemical Society : JACS, 130, 4600-4601 (2008)
    [DOI: 10.1021/ja800219g]
  • Lüchow, Arne; Petz, René; Scott, Tony C.
    Direct optimization of nodal hypersurfaces in approximate wave functions
    The journal of chemical physics, 126, 144110 (2007)
    [DOI: 10.1063/1.2716640]
  • Bande, Annika; Lüchow, Arne
    Rydberg States with Quantum Monte Carlo
    Advances in quantum Monte Carlo / James B. Anderson, ed. ..., 42-54 (2007)
    [DOI: 10.1021/bk-2007-0953.ch004]
  • Albrecht, Markus; Burk, Simon; Stoffel, Ralf Peter; Lüchow, Arne; Fröhlich, Roland; Kogej, Michael; Schalley, Christoph A.
    Protonation of tris(iminocatecholate) complexes of gallium(III) and titanium(IV)
    European journal of inorganic chemistry : EurJIC, 2007, 1361-1372 (2007)
    [DOI: 10.1002/ejic.200601206]
  • Scott, Tony C.; Lüchow, Arne
    Nodal structure of Schrödinger wavefunction : general results and specific models
    Journal of physics / B, Atomic, molecular and optical physics, 40, 851-867 (2007)
    [DOI: 10.1088/0953-4075/40/5/003]
  • Scott, Tony C.; Lüchow, Arne; Bressanini, Dario; Morgan, John D.
    Nodal surfaces of helium atom eigenfunctions
    Physical review / A, Atomic, molecular, and optical physics, 75, 060101 (2007)
    [DOI: 10.1103/PhysRevA.75.060101]
  • Bande, Annika
    Excited states and transition metal compounds with quantum Monte Carlo