Search Results - "Ludovicy, Jil"

Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C 2 by Ludovicy, Jil, Dahl, Robin, Lüchow, Arne

“…The Σ ground state of C is investigated using truncated CIPSI-Jastrow CSF wave functions with Hartree-Fock orbitals within the framework of variational and…”
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Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte CarloA Case Study of C2 by Ludovicy, Jil, Dahl, Robin, Lüchow, Arne

“…The 1Σg + ground state of C2 is investigated using truncated CIPSI-Jastrow CSF wave functions with Hartree–Fock orbitals within the framework of variational…”
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Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene by Dindić, Christina, Ludovicy, Jil, Terzi, Vladimir, Lüchow, Arne, Vogt, Natalja, Demaison, Jean, Nguyen, Ha Vinh Lam

“…The microwave spectra of thiophene and 2-acetylthiophene were recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform…”
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Full Wave Function Optimization with Quantum Monte CarloA Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS by Ludovicy, Jil, Mood, Kaveh Haghighi, Lüchow, Arne

“…The dissociation energies of four transition-metal dimers are determined using diffusion Monte Carlo. The Jastrow, configuration interaction, and molecular…”
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Ru on N‐doped Carbon for the Selective Hydrogenolysis of Sugars and Sugar Alcohols by Beine, Anna Katharina, Ludovicy, Jil, Chai, Jiachun, Hofmann, Jan P., Glotzbach, Christoph, Hausoul, Peter J. C., Palkovits, Regina

“…Glycols are accessible via metal‐catalyzed hydrogenolysis of sugar alcohols such as xylitol obtained from hemicellulose. Ru‐based catalysts are highly active…”
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Full Wave Function Optimization with Quantum Monte Carlo -- A study of the Dissociation Energies of ZnO, FeO, FeH, and CrS by Ludovicy, Jil, Mood, Kaveh Haghighi, Lüchow, Arne

“…The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the…”
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