Koziol, Kenneth Jan
Coupled large amplitude motions and nuclear quadrupole coupling effects investigated by the combination of microwave spectroscopy and quantum chemistry
(2022)
DOI: 10.18154/RWTH-2023-03681

Dindic, Christina; Nguyen, Ha Vinh Lam
Benchmarking acetylthiophene derivatives: methyl internal rotations in the microwave spectrum of 2-acetyl-5-methylthiophene
Physical chemistry, chemical physics : PCCP , 25 509-519 (2022)
DOI: 10.1039/D2CP03897H

Dindic, Christina
Microwave spectroscopic and quantum chemical investigations on aromatic five-membered heterocycles with a carbonyl substituent
(2022)
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 , 62 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 , 121 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