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Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit.

The journal of physical chemistry letters

Eriksen JJ, Lipparini F, Gauss J.
PMID: 28892390
J Phys Chem Lett. 2017 Sep 21;8(18):4633-4639. doi: 10.1021/acs.jpclett.7b02075. Epub 2017 Sep 13.

It is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand....

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Eriksen JJ, Lipparini F, Gauss J. Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. J Phys Chem Lett. 2017;8(18):4633-4639doi: 10.1021/acs.jpclett.7b02075.
Eriksen, J. J., Lipparini, F., & Gauss, J. (2017). Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. The journal of physical chemistry letters, 8(18), 4633-4639. https://doi.org/10.1021/acs.jpclett.7b02075
Eriksen, Janus J, et al. "Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit." The journal of physical chemistry letters vol. 8,18 (2017): 4633-4639. doi: https://doi.org/10.1021/acs.jpclett.7b02075
Eriksen JJ, Lipparini F, Gauss J. Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. J Phys Chem Lett. 2017 Sep 21;8(18):4633-4639. doi: 10.1021/acs.jpclett.7b02075. Epub 2017 Sep 13. PMID: 28892390.
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Communication: The performance of non-iterative coupled cluster quadruples models.

The Journal of chemical physics

Eriksen JJ, Matthews DA, Jørgensen P, Gauss J.
PMID: 26233096
J Chem Phys. 2015 Jul 28;143(4):041101. doi: 10.1063/1.4927247.

We compare the numerical performance of various non-iterative coupled cluster (CC) quadruples models. The results collectively show how approaches that attempt to correct the CC singles and doubles energy for the combined effect of triple and quadruple excitations all...

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Eriksen JJ, Matthews DA, Jørgensen P, et al. Communication: The performance of non-iterative coupled cluster quadruples models. J Chem Phys. 2015;143(4):041101doi: 10.1063/1.4927247.
Eriksen, J. J., Matthews, D. A., Jørgensen, P., & Gauss, J. (2015). Communication: The performance of non-iterative coupled cluster quadruples models. The Journal of chemical physics, 143(4), 041101. https://doi.org/10.1063/1.4927247
Eriksen, Janus J, et al. "Communication: The performance of non-iterative coupled cluster quadruples models." The Journal of chemical physics vol. 143,4 (2015): 041101. doi: https://doi.org/10.1063/1.4927247
Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Communication: The performance of non-iterative coupled cluster quadruples models. J Chem Phys. 2015 Jul 28;143(4):041101. doi: 10.1063/1.4927247. PMID: 26233096.
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Parallel Calculation of CCSDT and Mk-MRCCSDT Energies.

Journal of chemical theory and computation

Prochnow E, Harding ME, Gauss J.
PMID: 26613490
J Chem Theory Comput. 2010 Aug 10;6(8):2339-47. doi: 10.1021/ct1002016.

A scheme for the parallel calculation of energies at the coupled-cluster singles, doubles, and triples (CCSDT) level of theory, several approximate iterative CCSDT schemes (CCSDT-1a, CCSDT-1b, CCSDT-2, CCSDT-3, and CC3), and for the state-specific multireference coupled-cluster ansatz suggested by...

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Prochnow E, Harding ME, Gauss J. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies. J Chem Theory Comput. 2010;6(8):2339-47doi: 10.1021/ct1002016.
Prochnow, E., Harding, M. E., & Gauss, J. (2010). Parallel Calculation of CCSDT and Mk-MRCCSDT Energies. Journal of chemical theory and computation, 6(8), 2339-47. https://doi.org/10.1021/ct1002016
Prochnow, Eric, et al. "Parallel Calculation of CCSDT and Mk-MRCCSDT Energies." Journal of chemical theory and computation vol. 6,8 (2010): 2339-47. doi: https://doi.org/10.1021/ct1002016
Prochnow E, Harding ME, Gauss J. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies. J Chem Theory Comput. 2010 Aug 10;6(8):2339-47. doi: 10.1021/ct1002016. PMID: 26613490.
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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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Laboratory measurements and astronomical search for the HSO radical.

Astronomy and astrophysics

Cazzoli G, Lattanzi V, Kirsch T, Gauss J, Tercero B, Cernicharo J, Puzzarini C.
PMID: 27721513
Astron Astrophys. 2016 Jul;591. doi: 10.1051/0004-6361/201628745.

CONTEXT: Despite the fact that many sulfur-bearing molecules, ranging from simple diatomic species up to astronomical complex molecules, have been detected in the interstellar medium, the sulfur chemistry in space is largely unknown and a depletion in the abundance...

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Cazzoli G, Lattanzi V, Kirsch T, et al. Laboratory measurements and astronomical search for the HSO radical. Astron Astrophys. 2016;591doi: 10.1051/0004-6361/201628745.
Cazzoli, G., Lattanzi, V., Kirsch, T., Gauss, J., Tercero, B., Cernicharo, J., & Puzzarini, C. (2016). Laboratory measurements and astronomical search for the HSO radical. Astronomy and astrophysics, 591. https://doi.org/10.1051/0004-6361/201628745
Cazzoli, Gabriele, et al. "Laboratory measurements and astronomical search for the HSO radical." Astronomy and astrophysics vol. 591 (2016). doi: https://doi.org/10.1051/0004-6361/201628745
Cazzoli G, Lattanzi V, Kirsch T, Gauss J, Tercero B, Cernicharo J, Puzzarini C. Laboratory measurements and astronomical search for the HSO radical. Astron Astrophys. 2016 Jul;591. doi: 10.1051/0004-6361/201628745. PMID: 27721513; PMCID: PMC5055096.
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Calculation of current densities using gauge-including atomic orbitals.

The Journal of chemical physics

Jusélius J, Sundholm D, Gauss J.
PMID: 15332941
J Chem Phys. 2004 Sep 01;121(9):3952-63. doi: 10.1063/1.1773136.

A method for calculating the various components of the magnetically induced current-density tensor using gauge-including atomic orbitals is described. The method is formulated in the framework of analytical derivative theory, thus enabling implementation at the Hartree-Fock self-consistent-field (HF-SCF) as...

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Jusélius J, Sundholm D, Gauss J. Calculation of current densities using gauge-including atomic orbitals. J Chem Phys. 2004;121(9):3952-63doi: 10.1063/1.1773136.
Jusélius, J., Sundholm, D., & Gauss, J. (2004). Calculation of current densities using gauge-including atomic orbitals. The Journal of chemical physics, 121(9), 3952-63. https://doi.org/10.1063/1.1773136
Jusélius, Jonas, et al. "Calculation of current densities using gauge-including atomic orbitals." The Journal of chemical physics vol. 121,9 (2004): 3952-63. doi: https://doi.org/10.1063/1.1773136
Jusélius J, Sundholm D, Gauss J. Calculation of current densities using gauge-including atomic orbitals. J Chem Phys. 2004 Sep 01;121(9):3952-63. doi: 10.1063/1.1773136. PMID: 15332941.
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High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

The Journal of chemical physics

Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF.
PMID: 16942274
J Chem Phys. 2006 Aug 14;125(6):64108. doi: 10.1063/1.2206789.

The recently developed high-accuracy extrapolated ab initio thermochemistry method for theoretical thermochemistry, which is intimately related to other high-precision protocols such as the Weizmann-3 and focal-point approaches, is revisited. Some minor improvements in theoretical rigor are introduced which do...

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Bomble YJ, Vázquez J, Kállay M, et al. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J Chem Phys. 2006;125(6):64108doi: 10.1063/1.2206789.
Bomble, Y. J., Vázquez, J., Kállay, M., Michauk, C., Szalay, P. G., Császár, A. G., Gauss, J., & Stanton, J. F. (2006). High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. The Journal of chemical physics, 125(6), 64108. https://doi.org/10.1063/1.2206789
Bomble, Yannick J, et al. "High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification." The Journal of chemical physics vol. 125,6 (2006): 64108. doi: https://doi.org/10.1063/1.2206789
Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J Chem Phys. 2006 Aug 14;125(6):64108. doi: 10.1063/1.2206789. PMID: 16942274.
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Coupled-cluster methods including noniterative corrections for quadruple excitations.

The Journal of chemical physics

Bomble YJ, Stanton JF, Kállay M, Gauss J.
PMID: 16108625
J Chem Phys. 2005 Aug 01;123(5):054101. doi: 10.1063/1.1950567.

A new method is presented for treating the effects of quadruple excitations in coupled-cluster theory. In the approach, quadruple excitation contributions are computed from a formula based on a non-Hermitian perturbation theory analogous to that used previously to justify...

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Bomble YJ, Stanton JF, Kállay M, et al. Coupled-cluster methods including noniterative corrections for quadruple excitations. J Chem Phys. 2005;123(5):054101doi: 10.1063/1.1950567.
Bomble, Y. J., Stanton, J. F., Kállay, M., & Gauss, J. (2005). Coupled-cluster methods including noniterative corrections for quadruple excitations. The Journal of chemical physics, 123(5), 054101. https://doi.org/10.1063/1.1950567
Bomble, Yannick J, et al. "Coupled-cluster methods including noniterative corrections for quadruple excitations." The Journal of chemical physics vol. 123,5 (2005): 054101. doi: https://doi.org/10.1063/1.1950567
Bomble YJ, Stanton JF, Kállay M, Gauss J. Coupled-cluster methods including noniterative corrections for quadruple excitations. J Chem Phys. 2005 Aug 01;123(5):054101. doi: 10.1063/1.1950567. PMID: 16108625.
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HEAT: High accuracy extrapolated ab initio thermochemistry.

The Journal of chemical physics

Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF.
PMID: 15634125
J Chem Phys. 2004 Dec 15;121(23):11599-613. doi: 10.1063/1.1811608.

A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation of atoms and small molecules is described. This approach is entirely independent of experimental data and contains no empirical scaling factors, and includes a treatment of...

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Tajti A, Szalay PG, Császár AG, et al. HEAT: High accuracy extrapolated ab initio thermochemistry. J Chem Phys. 2004;121(23):11599-613doi: 10.1063/1.1811608.
Tajti, A., Szalay, P. G., Császár, A. G., Kállay, M., Gauss, J., Valeev, E. F., Flowers, B. A., Vázquez, J., & Stanton, J. F. (2004). HEAT: High accuracy extrapolated ab initio thermochemistry. The Journal of chemical physics, 121(23), 11599-613. https://doi.org/10.1063/1.1811608
Tajti, Attila, et al. "HEAT: High accuracy extrapolated ab initio thermochemistry." The Journal of chemical physics vol. 121,23 (2004): 11599-613. doi: https://doi.org/10.1063/1.1811608
Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF. HEAT: High accuracy extrapolated ab initio thermochemistry. J Chem Phys. 2004 Dec 15;121(23):11599-613. doi: 10.1063/1.1811608. PMID: 15634125.
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Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants.

The Journal of chemical physics

Harding ME, Lenhart M, Auer AA, Gauss J.
PMID: 18601321
J Chem Phys. 2008 Jun 28;128(24):244111. doi: 10.1063/1.2943145.

Benchmark calculations of (19)F nuclear magnetic shielding constants are presented for a set of 28 molecules. Near-quantitative accuracy (ca. 2 ppm deviation from experiment) is achieved if (1) electron correlation is adequately treated by employing the coupled-cluster singles and...

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Harding ME, Lenhart M, Auer AA, et al. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. J Chem Phys. 2008;128(24):244111doi: 10.1063/1.2943145.
Harding, M. E., Lenhart, M., Auer, A. A., & Gauss, J. (2008). Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. The Journal of chemical physics, 128(24), 244111. https://doi.org/10.1063/1.2943145
Harding, Michael E, et al. "Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants." The Journal of chemical physics vol. 128,24 (2008): 244111. doi: https://doi.org/10.1063/1.2943145
Harding ME, Lenhart M, Auer AA, Gauss J. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. J Chem Phys. 2008 Jun 28;128(24):244111. doi: 10.1063/1.2943145. PMID: 18601321.
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Ibandronate: the first once-monthly oral bisphosphonate for treatment of postmenopausal osteoporosis.

Therapeutics and clinical risk management

Bauss F, Schimmer RC.
PMID: 18360577
Ther Clin Risk Manag. 2006 Mar;2(1):3-18.

Osteoporosis is a major healthcare problem that continues growing as the population ages. Sufferers become increasingly susceptible to fractures, which compromise physical and emotional health and increase healthcare costs. Bisphosphonates are the most widely used medicines for the treatment...

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Bauss F, Schimmer RC. Ibandronate: the first once-monthly oral bisphosphonate for treatment of postmenopausal osteoporosis. Ther Clin Risk Manag. 2006;2(1):3-18
Bauss, F., & Schimmer, R. C. (2006). Ibandronate: the first once-monthly oral bisphosphonate for treatment of postmenopausal osteoporosis. Therapeutics and clinical risk management, 2(1), 3-18.
Bauss, Frieder, and Schimmer, Ralph C. "Ibandronate: the first once-monthly oral bisphosphonate for treatment of postmenopausal osteoporosis." Therapeutics and clinical risk management vol. 2,1 (2006): 3-18.
Bauss F, Schimmer RC. Ibandronate: the first once-monthly oral bisphosphonate for treatment of postmenopausal osteoporosis. Ther Clin Risk Manag. 2006 Mar;2(1):3-18. PMID: 18360577; PMCID: PMC1661644.
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[A new chronometer for pregnancy, the term-clock].

Deutsche medizinische Wochenschrift (1946)

GAUSS CJ.
PMID: 15427491
Dtsch Med Wochenschr. 1950 May 12;75(19):641-3. doi: 10.1055/s-0028-1117958.

No abstract available.

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GAUSS CJ. Ein neuer Zeitmesser für die Schwangerschaft: die Terminuhr. [A new chronometer for pregnancy, the term-clock]. Dtsch Med Wochenschr. 1950;75(19):641-3doi: 10.1055/s-0028-1117958.
GAUSS, C. J. (1950). Ein neuer Zeitmesser für die Schwangerschaft: die Terminuhr. [A new chronometer for pregnancy, the term-clock]. Deutsche medizinische Wochenschrift (1946), 75(19), 641-3. https://doi.org/10.1055/s-0028-1117958
GAUSS, C J. "Ein neuer Zeitmesser für die Schwangerschaft: die Terminuhr." [A new chronometer for pregnancy, the term-clock]. Deutsche medizinische Wochenschrift (1946) vol. 75,19 (1950): 641-3. doi: https://doi.org/10.1055/s-0028-1117958
GAUSS CJ. Ein neuer Zeitmesser für die Schwangerschaft: die Terminuhr. [A new chronometer for pregnancy, the term-clock]. Dtsch Med Wochenschr. 1950 May 12;75(19):641-3. doi: 10.1055/s-0028-1117958. Undetermined. PMID: 15427491.
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Showing 1 to 12 of 259 entries