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Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.

Journal of chemical theory and computation

Harding ME, Metzroth T, Gauss J, Auer AA.
PMID: 26619980
J Chem Theory Comput. 2008 Jan;4(1):64-74. doi: 10.1021/ct700152c.

In this paper we present a parallel adaptation of a highly efficient coupled-cluster algorithm for calculating coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations (CCSD(T)) energies, gradients, and, for...

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Harding ME, Metzroth T, Gauss J, et al. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. J Chem Theory Comput. 2008;4(1):64-74doi: 10.1021/ct700152c.
Harding, M. E., Metzroth, T., Gauss, J., & Auer, A. A. (2008). Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. Journal of chemical theory and computation, 4(1), 64-74. https://doi.org/10.1021/ct700152c
Harding, Michael E, et al. "Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives." Journal of chemical theory and computation vol. 4,1 (2008): 64-74. doi: https://doi.org/10.1021/ct700152c
Harding ME, Metzroth T, Gauss J, Auer AA. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. J Chem Theory Comput. 2008 Jan;4(1):64-74. doi: 10.1021/ct700152c. PMID: 26619980.
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Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes.

The journal of physical chemistry. B

Schlesier T, Metzroth T, Janshoff A, Gauss J, Diezemann G.
PMID: 21539328
J Phys Chem B. 2011 May 26;115(20):6445-54. doi: 10.1021/jp2025522. Epub 2011 May 03.

We present detailed molecular dynamics (MD) simulations of mechanically interlocked calix[4]arene-catenanes under external force. Single-molecule force spectroscopy experiments revealed that the separation of dimers with two aliphatic loops results in reversible hydrogen bond breakage through an intermediate in a...

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Schlesier T, Metzroth T, Janshoff A, et al. Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes. J Phys Chem B. 2011;115(20):6445-54doi: 10.1021/jp2025522.
Schlesier, T., Metzroth, T., Janshoff, A., Gauss, J., & Diezemann, G. (2011). Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes. The journal of physical chemistry. B, 115(20), 6445-54. https://doi.org/10.1021/jp2025522
Schlesier, Thomas, et al. "Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes." The journal of physical chemistry. B vol. 115,20 (2011): 6445-54. doi: https://doi.org/10.1021/jp2025522
Schlesier T, Metzroth T, Janshoff A, Gauss J, Diezemann G. Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes. J Phys Chem B. 2011 May 26;115(20):6445-54. doi: 10.1021/jp2025522. Epub 2011 May 03. PMID: 21539328.
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Accelerating Hydrogen Absorption and Desorption Rates in Palladium Nanocubes with an Ultrathin Surface Modification.

Nano letters

Metzroth LJT, Miller EM, Norman AG, Yazdi S, Carroll GM.
PMID: 34676756
Nano Lett. 2021 Nov 10;21(21):9131-9137. doi: 10.1021/acs.nanolett.1c02903. Epub 2021 Oct 22.

Exploiting the high surface-area-to-volume ratio of nanomaterials to store energy in the form of electrochemical alloys is an exceptionally promising route for achieving high-rate energy storage and delivery. Nanoscale palladium hydride is an excellent model system for understanding how...

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Metzroth LJT, Miller EM, Norman AG, et al. Accelerating Hydrogen Absorption and Desorption Rates in Palladium Nanocubes with an Ultrathin Surface Modification. Nano Lett. 2021;21(21):9131-9137doi: 10.1021/acs.nanolett.1c02903.
Metzroth, L. J. T., Miller, E. M., Norman, A. G., Yazdi, S., & Carroll, G. M. (2021). Accelerating Hydrogen Absorption and Desorption Rates in Palladium Nanocubes with an Ultrathin Surface Modification. Nano letters, 21(21), 9131-9137. https://doi.org/10.1021/acs.nanolett.1c02903
Metzroth, Lucy J T, et al. "Accelerating Hydrogen Absorption and Desorption Rates in Palladium Nanocubes with an Ultrathin Surface Modification." Nano letters vol. 21,21 (2021): 9131-9137. doi: https://doi.org/10.1021/acs.nanolett.1c02903
Metzroth LJT, Miller EM, Norman AG, Yazdi S, Carroll GM. Accelerating Hydrogen Absorption and Desorption Rates in Palladium Nanocubes with an Ultrathin Surface Modification. Nano Lett. 2021 Nov 10;21(21):9131-9137. doi: 10.1021/acs.nanolett.1c02903. Epub 2021 Oct 22. PMID: 34676756.
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Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH.

Chemistry (Weinheim an der Bergstrasse, Germany)

Beckers H, Esser S, Metzroth T, Behnke M, Willner H, Gauss J, Hahn J.
PMID: 16240313
Chemistry. 2006 Jan 11;12(3):832-44. doi: 10.1002/chem.200500104.

Sulfenic acid (HSOH, 1) has been synthesized in the gas-phase by low-pressure high-temperature (1150 degrees C) pyrolysis of di-tert-butyl sulfoxide (tBu(2)SO, 2) and characterized by means of matrix isolation and gas-phase IR spectroscopy. High-level coupled-cluster (CC) calculations (CCSD(T)/cc-pVTZ and...

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Beckers H, Esser S, Metzroth T, et al. Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH. Chemistry. 2006;12(3):832-44doi: 10.1002/chem.200500104.
Beckers, H., Esser, S., Metzroth, T., Behnke, M., Willner, H., Gauss, J., & Hahn, J. (2006). Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH. Chemistry (Weinheim an der Bergstrasse, Germany), 12(3), 832-44. https://doi.org/10.1002/chem.200500104
Beckers, Helmut, et al. "Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 12,3 (2006): 832-44. doi: https://doi.org/10.1002/chem.200500104
Beckers H, Esser S, Metzroth T, Behnke M, Willner H, Gauss J, Hahn J. Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH. Chemistry. 2006 Jan 11;12(3):832-44. doi: 10.1002/chem.200500104. PMID: 16240313.
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Showing 1 to 4 of 4 entries