Publications Professor Lüchow

Results 87
  • 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
    (2021)
    [DOI: 10.18154/RWTH-2021-11244]
  • Heuer, Michael Andree
    Ab initio insights into the electronic structure from probability density analysis
    (2021)
    [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
    (2021)
    [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
    (2018)
    [DOI: 10.18154/RWTH-2019-00256]
  • Schulte, Christoph
    Jastrow-Korrelationsfunktionen für Quanten-Monte-Carlo
    (2018)
    [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
    (2017)
    [DOI: 10.18154/RWTH-2017-07211]
  • Klahm, Sebastian Niklas
    Ab-initio-Schwingungsspektroskopie zu starren und nicht starren Molekülen
    (2017)
    [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
    (2012)
  • 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
    (2011)
  • 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
    (2010)
  • 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
    (2007)
  • Scott, Tony C.; Mann, R.; Martinez, R. E.
    General relativity and quantum mechanics: towards a generalization of the Lambert W function A Generalization of the Lambert W Function
    Applicable algebra in engineering, communication and computing : AAECC, 17, 41-47 (2006)
    [DOI: 10.1007/s00200-006-0196-1]
  • Merke, Ilona; Lüchow, Arne; Stahl, Wolfgang
    Internal rotation, quadrupole coupling and structure of (CH3)3SIl studied by microwave spectroscopy and ab-initio calculations
    Journal of molecular structure, 780/781, 295-299 (2005)
    [DOI: 10.1016/j.molstruc.2005.07.011]
  • Bande, Annika; Lüchow, Arne; Della Sala, Fabio; Görling, Andreas
    Rydberg states with quantum Monte Carlo
    The journal of chemical physics, 124, 114114 (2006)
    [DOI: 10.1063/1.2180773]
  • Diedrich, Christian; Lüchow, Arne; Grimme, Stefan
    Weak intermolecular interactions calculated with diffusion Monte Carlo
    The journal of chemical physics, 123, 184106 (2005)
    [DOI: 10.1063/1.2110165]
  • Diedrich, Christian; Lüchow, Arne; Grimme, Stefan
    Performance of diffusion Monte Carlo for first dissociation energies of transition metal carbonyls
    The journal of chemical physics, 122, 21101 (2005)
    [DOI: 10.1063/1.1846654]
  • Lüchow, Arne
    Linear scaling calculations of the local energy in QMC
    Abstracts of papers / American Chemical Society, 226, U298-U298 (2003)
  • Lüchow, Arne; Neuhauser, Daniel; Ka, Jaejin; Baer, Roi; Chen, Jianhan; Mandelshtam, Vladimir A.
    Computing energy levels by inversion of imaginary-time cross correlation functions
    The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 107, 7175-7175 (2003)
    [DOI: 10.1021/jp034381p]
  • Manten, Sebastian; Lüchow, Arne
    Linear scaling for the local energy in quantum Monte Carlo
    The journal of chemical physics, 119, 1307-1307 (2003)
    [DOI: 10.1063/1.1580474]
  • Lüchow, Arne; Manten, Sebastian
    Improved scaling in diffusion quantum monte carlo with localized molecular orbitals
    Recent advances in quantum Monte Carlo methods / ed. by William A. Lester .... - Pt. 2, 30-39 (2002)
    [DOI: 10.1142/9789812775696_0003]
  • Manten, Sebastian; Lüchow, Arne
    On the accuracy of the fixed-node diffusion quantum Monte Carlo method
    The journal of chemical physics, 115, 5362-5366 (2001)
    [DOI: 10.1063/1.1394757]
  • Lüchow, Arne; Spangenberg, Daniel; Janzen, Christoph; Jansen, Andreas; Gerhards, Markus; Kleinermanns, Klaus
    Structure and energetics of phenol H2On, n<=7 clusters: Quantum Monte Carlo calculations and double resonance experiments
    Physical chemistry, chemical physics : PCCP, 3, 2771-2771 (2001)
    [DOI: 10.1039/b101779i]
  • Lüchow, Arne; Anderson, James B.
    Monte Carlo Methods in Elektronic Structure for Large Systems
    Annual review physical chemistry, 51, 501-526 (2000)
    [DOI: 10.1146/annurev.physchem.51.1.501]
  • Sokolova, S.; Lüchow, Arne
    Ab inito study of TiC with the diffusion quantum Monte Carlo method
    Chemical physics letters, 320, 421-424 (2000)
    [DOI: 10.1016/S0009-2614(00)00276-1]
  • Lüchow, Arne
    Trendbericht Theoretische Chemie 1999
    Nachrichten aus der Chemie, 48, 309-312 (2000)
  • Sokolova, Svetlana; Lüchow, Arne; Anderson, James B.
    Energetics of carbon clusters C20 from allelectron quantum Monte Carlo calculations
    Chemical physics letters, 323, 229-233 (2000)
    [DOI: 10.1016/S0009-2614(00)00554-6]
  • Lüchow, Arne; Fink, R. F.
    On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair-natural orbital CI guide functions
    The journal of chemical physics, 113, 8457-8463 (2000)
    [DOI: 10.1063/1.1318748]
  • Roth, M.; Hempelmann, R.; Borgmeier, O.; Eifert, Thomas; Lueken, H.
    Nanocrystalline Nh(4)MnF(3) with controlled grain size: Synthesis and antiferromagnetism
    Nanostructured materials, 12, 855-858 (1999)
    [DOI: 10.1016/S0965-9773(99)00251-2]
  • Shlyakhter, Y.; Sokolova, S.; Lüchow, Arne; Anderson, James B.
    Energetics of carbon clusters C8 and C10 from all-electron quantum Monte Carlo calculations
    The journal of chemical physics, 110, 10725 (1999)
    [DOI: 10.1063/1.479015]
  • Büsse, G.; Kleindienst, H.; Lüchow, Arne
    Nonrelativistic energies for the Be atom: A double-Linked Hylleraas-CI calculation
    International journal of quantum chemistry, 66, 241-247 (1998)
    [DOI: 10.1002/(SICI)1097-461X(1998)66:3<241::AID-QUA5>3.0.CO;2-V]
  • Hilger, R.; Merckens, H.-P.; Lüchow, Arne; Kleindienst, H.
    Upper and Lower Bound Hylleraas-CI Calculations for the nonrelativistic P° States of the 4He Isotope
    International journal of quantum chemistry, 66, 25-30 (1998)
    [DOI: 10.1002/(SICI)1097-461X(1998)66:1<25::AID-QUA3>3.0.CO;2-1]
  • Barrois, René; Lüchow, Arne; Kleindienst, Heinz
    Accurate nonrelativistic energies for 2Pe states of the Li isoelectronic series
    International journal of quantum chemistry, 62, 77-88 (1997)
    [DOI: 10.1002/(SICI)1097-461X(1997)62:1<77::AID-QUA8>3.0.CO;2-0]
  • Lüchow, Arne; Anderson, James B.; Feller, David
    Improved estimates of the total correlation energy in the ground state of the water molecule
    The journal of chemical physics, 106, 7706 (1997)
    [DOI: 10.1063/1.473770]
  • Mella, M.; Lüchow, Arne; Anderson, James B.
    An improved transition matrix for variational quantum Monte Carlo
    Chemical physics letters, 265, 467-467 (1997)
    [DOI: 10.1016/s0009-2614(96)01482-0]
  • Barrois, René; Kleindienst, Heinz; Lüchow, Arne
    Accurate nonrelativistic energies for 2Po states of the Li isoelectronic series
    International journal of quantum chemistry, 61, 107-116 (1997)
    [DOI: 10.1002/(SICI)1097-461X(1997)61:1<107::AID-QUA13>3.0.CO;2-B]
  • Anderson, James B.; Lüchow, Arne; Mella, M.
    Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions
    Recent advances in quantum Monte Carlo methods / ed. by William A. Lester, Jr ..., 21-38 (1997)
    [DOI: 10.1142/9789812819710_0002]
  • Lüchow, Arne; Anderson, James B.
    First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo
    The journal of chemical physics, 105, 7573-7578 (1996)
    [DOI: 10.1063/1.472584]
  • Lüchow, Arne; Anderson, James B.
    Accurate Quantum Monte Carlo Calculation for Hydrogen Fluoride and the Fluorine Atom
    The journal of chemical physics, 105, 4636-4640 (1996)
    [DOI: 10.1063/1.472306]
  • Barrois, R.; Lüchow, Arne; Kleindienst, H.
    Accurate nonrelativistic energies for the two lowest 4S states of the Li I isoelectronic series
    Chemical physics letters, 249, 249-252 (1996)
    [DOI: 10.1016/0009-2614(95)01405-5]
  • Kleindienst, H.; Lüchow, Arne; Barrois, R.
    PPauli Principle and Permutation Symmetry
    Journal of chemical education : JCE, 72, 1019-1019 (1995)
    [DOI: 10.1021/ed072p1019]
  • Kleindienst, H.; Büsse, G.; Lüchow, Arne
    Atomic Integrals in Hylleraas-CI Calculations with Double-Linked Correlation Terms
    International journal of quantum chemistry, 53, 575-582 (1995)
    [DOI: 10.1002/qua.560530514]
  • Kleindienst, Heinz; Lüchow, Arne; Merckens, Hans-Peter
    Accurate upper and lower bounds for some excited S states of the He atom
    Chemical physics letters, 218, 441-444 (1994)
    [DOI: 10.1016/0009-2614(94)00027-1]
  • Lüchow, Arne; Kleindienst, H.; Barrois, R.
    Accurate nonrelativistic energies for the lowest 4S states of Li
    Chemical physics letters, 216, 359-361 (1993)
    [DOI: 10.1016/0009-2614(93)90109-E]
  • Kleindienst, H.; Lüchow, Arne
    Hylleras-CI with Linked Correlation Terms
    International journal of quantum chemistry, 45, 87-95 (1993)
    [DOI: 10.1002/qua.560450111]
  • Lüchow, Arne; Kleindienst, H.
    Stable and Efficient Algorithm for Selected Eigenvalues and Eigenvectors of the General Symmetric Eigenproblem
    Computers & chemistry, 17, 61-66 (1993)
    [DOI: 10.1016/0097-8485(93)80029-D]
  • Lüchow, Arne; Kleindienst, H.
    Atomic integrals containing r$^{λ}_{23}$r$^{μ}_{13}$r$^{ν}_{12}$ with λ, μ, ν ≥ −2
    International journal of quantum chemistry, 45, 445-470 (1993)
    [DOI: 10.1002/qua.560450504]
  • Kleindienst, H.; Lüchow, Arne
    Multiplication Theorems for Orthogonal Polynomials
    International journal of quantum chemistry, 48, 239-247 (1993)
    [DOI: 10.1002/qua.560480405]
  • Lüchow, Arne; Kleindienst, H.
    An efficient basis selection procedure for the reduction of the dimension in large Hylleraas-CI calculations
    Chemical physics letters, 197, 105-107 (1992)
    [DOI: 10.1016/0009-2614(92)86030-L]
  • Lüchow, Arne; Kleindienst, H.
    A New Expansion for r-2/12
    International journal of quantum chemistry, 41, 719-727 (1992)
    [DOI: 10.1002/qua.560410508]
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