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3From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra
B. Schröder, and G. Rauhut. The journal of physical chemistry letters, 15 (11): 3195-3169 (2024)
15 days ago by @unibiblio
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4Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism
T. Petrenko, and G. Rauhut. Molecular physics, 118 (6): e1643047 (2020)
22 days ago by @unibiblio
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1Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'
L. Grunenberg, C. Keßler, T. Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen, and B. Lotsch. Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.
2 months ago by @unibiblio
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1Directed Palladium-Catalyzed γ-C(sp3)–H Alkenylation of (Aza and Oxa) Cyclohexanamines with Bromoalkenes : Bromide Precipitation as an Alternative to Silver Scavenging
K. Gadde, N. Bheemireddy, J. Heitkämper, A. Nova, and B. Maes. ACS catalysis, 14 (2): 1157–1172 (2024)
2 months ago by @unibiblio
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4Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2
P. Zielinski, J. Black, and A. Köhn. Journal of chemical theory and computation, 19 (23): 8671-8688 (2023)
2 months ago by @unibiblio
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1On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites : A quantum mechanical investigation
F. Pascale, M. Pastore, K. Doll, and R. Dovesi. Chemical physics letters, (2024)
2 months ago by @unibiblio
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3Spectroscopic characterization and photochemistry of HC3N− and CH3C3N− : implications for ion chemistry in Titan's atmosphere
X. Jiang, L. Wang, G. Rauhut, X. Li, J. Hong, M. Zhou, and X. Zeng. Monthly notices of the Royal Astronomical Society, 527 (3): 8996-9003 (2023)
2 months ago by @unibiblio
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3Identification and Photochemistry of the Mercaptomethyl Radical
X. Shao, Z. Wu, L. Wang, G. Rauhut, and X. Zeng. The journal of physical chemistry letters, 14 (46): 10450-10456 (2023)
3 months ago by @unibiblio
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1A density-fitting implementation of the density-based basis-set correction method
A. Heßelmann, E. Giner, P. Reinhardt, P. Knowles, H. Werner, and J. Toulouse. Journal of computational chemistry, 45 (15): 1247-1253 (2024)
3 months ago by @unibiblio
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1Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism
Y. Stöckl, K. Gugeler, C. Holzwarth, W. Frey, S. Wegner, B. Claasen, A. Zens, D. Gudat, C. Sindlinger, J. Kästner and 1 other author(s). Organometallics, 43 (3): 330-340 (2024)
3 months ago by @unibiblio
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1Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes"
P. Probst, J. Groos, D. Wang, K. Gugeler, A. Beck, J. Kästner, W. Frey, and M. Buchmeiser. Dataset, (2024)Related to: Patrick Probst, Jonas Groos, Dongren Wang, Alexander Beck, Katrin Gugeler, Johannes Kästner, Wolfgang Frey, and Michael R. Buchmeiser, Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes, Journal of the American Chemical Society 2024 146 (12), 8435-8446. doi: 10.1021/jacs.3c14457.
5 months ago by @unibiblio
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1Band gap, Jahn-Teller deformation, octahedra rotationin transition metal perovskites LaTiO3
F. Pascale, S. Gueddida, K. Doll, and R. Dovesi. Journal of computational chemistry, 45 (10): 683-694 (2023)
5 months ago by @unibiblio
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6Towards a phenomenological understanding of neural networks: data
S. Tovey, S. Krippendorf, K. Nikolaou, and C. Holm. Machine learning-science and technology, 4 (3): 035040 (2023)
6 months ago by @unibiblio
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1DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide : from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes
R. Masri, T. Larbi, K. Nehdi, K. Doll, and M. Amlouk. Physica scripta, 98 (12): 125919 (2023)
7 months ago by @unibiblio
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1Quantum chemical rovibrational analysis of aminoborane and its isotopologues
M. Schneider, and G. Rauhut. Journal of computational chemistry, 44 (3): 298-306 (2022)
7 months ago by @unibiblio
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1Accurate density functional theory prediction of low-dimensional yttrium nitride : From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes
B. Souissi, T. Larbi, R. Masri, A. Hajjaji, K. Doll, and M. Amlouk. Spectrochimica acta part a-molecular and biomolecular spectroscopy, (2024)
7 months ago by @unibiblio
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4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
J. Vos, B. Schröder, and G. Rauhut. Spectrochimica acta. A, Molecular and biomolecular spectroscopy, (2023)
7 months ago by @unibiblio
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1FP(μ-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6π Electrons
B. Zhu, Y. Song, J. Zhu, G. Rauhut, J. Jiang, and X. Zeng. Chemistry - a European journal, 29 (45): e202300251 (2023)
7 months ago by @unibiblio
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1Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes : spectroscopic simulations shed light on cosmic molecular structures
R. Oliveira, G. Molpeceres, R. Montserrat, F. Fantuzzi, A. Rocha, and J. Kästner. Physical chemistry, chemical physics, 25 (37): 25746-25760 (2023)
8 months ago by @unibiblio
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1Thioformyl cyanide, HC(S)CN, revisited : accurate rovibrational simulations for a molecule observed in interstellar clouds
S. Das, M. Tschöpe, and G. Rauhut. Molecular physics, (2023)
8 months ago by @unibiblio
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3From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra

4Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism

1Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'

1Directed Palladium-Catalyzed γ-C(sp3)–H Alkenylation of (Aza and Oxa) Cyclohexanamines with Bromoalkenes : Bromide Precipitation as an Alternative to Silver Scavenging

4Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2

1On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites : A quantum mechanical investigation

3Spectroscopic characterization and photochemistry of HC3N− and CH3C3N− : implications for ion chemistry in Titan's atmosphere

3Identification and Photochemistry of the Mercaptomethyl Radical

1A density-fitting implementation of the density-based basis-set correction method

1Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism

1Replication data of Buchmeiser group for: "Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes"

1Band gap, Jahn-Teller deformation, octahedra rotationin transition metal perovskites LaTiO3

6Towards a phenomenological understanding of neural networks: data

1DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide : from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

1Quantum chemical rovibrational analysis of aminoborane and its isotopologues

1Accurate density functional theory prediction of low-dimensional yttrium nitride : From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes

4Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

1FP(μ-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6π Electrons

1Gas-phase C60Hn+q (n = 0-4, q = 0,1) fullerenes and fulleranes : spectroscopic simulations shed light on cosmic molecular structures

1Thioformyl cyanide, HC(S)CN, revisited : accurate rovibrational simulations for a molecule observed in interstellar clouds

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