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Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies.

Journal of chemical theory and computation

Van Dornshuld E, Tschumper GS.
PMID: 26999433
J Chem Theory Comput. 2016 Apr 12;12(4):1534-41. doi: 10.1021/acs.jctc.5b01105. Epub 2016 Mar 30.

This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging noncovalent homogeneous dimers, (P2)2 and (PCCP)2. The work was motivated by the rather large differences between MP2 and CCSD(T) energetics that...

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Van Dornshuld E, Tschumper GS. Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies. J Chem Theory Comput. 2016;12(4):1534-41doi: 10.1021/acs.jctc.5b01105.
Van Dornshuld, E., & Tschumper, G. S. (2016). Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies. Journal of chemical theory and computation, 12(4), 1534-41. https://doi.org/10.1021/acs.jctc.5b01105
Van Dornshuld, Eric, and Tschumper, Gregory S. "Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies." Journal of chemical theory and computation vol. 12,4 (2016): 1534-41. doi: https://doi.org/10.1021/acs.jctc.5b01105
Van Dornshuld E, Tschumper GS. Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies. J Chem Theory Comput. 2016 Apr 12;12(4):1534-41. doi: 10.1021/acs.jctc.5b01105. Epub 2016 Mar 30. PMID: 26999433.
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Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices.

Journal of chemical theory and computation

Copeland KL, Tschumper GS.
PMID: 26593658
J Chem Theory Comput. 2012 May 08;8(5):1646-56. doi: 10.1021/ct300132e. Epub 2012 Apr 10.

In this work, ab initio electronic structure computations have been used to systematically examine the structures and energetics of nine small hydrocarbon molecules interacting with water. Full geometry optimizations and harmonic vibrational frequency calculations were performed on 30 unique...

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Copeland KL, Tschumper GS. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices. J Chem Theory Comput. 2012;8(5):1646-56doi: 10.1021/ct300132e.
Copeland, K. L., & Tschumper, G. S. (2012). Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices. Journal of chemical theory and computation, 8(5), 1646-56. https://doi.org/10.1021/ct300132e
Copeland, Kari L, and Tschumper, Gregory S. "Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices." Journal of chemical theory and computation vol. 8,5 (2012): 1646-56. doi: https://doi.org/10.1021/ct300132e
Copeland KL, Tschumper GS. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices. J Chem Theory Comput. 2012 May 08;8(5):1646-56. doi: 10.1021/ct300132e. Epub 2012 Apr 10. PMID: 26593658.
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Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP.

Journal of chemical theory and computation

Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD.
PMID: 26605475
J Chem Theory Comput. 2011 Sep 13;7(9):2842-51. doi: 10.1021/ct200374m. Epub 2011 Aug 09.

All intermolecular interactions involve London dispersion forces. The accurate treatment of dispersion is essential for the computation of realistic interaction potentials. In general, the most reliable method for computing intermolecular interactions is coupled-cluster singles and doubles with perturbative triples...

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Hohenstein EG, Jaeger HM, Carrell EJ, et al. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. J Chem Theory Comput. 2011;7(9):2842-51doi: 10.1021/ct200374m.
Hohenstein, E. G., Jaeger, H. M., Carrell, E. J., Tschumper, G. S., & Sherrill, C. D. (2011). Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. Journal of chemical theory and computation, 7(9), 2842-51. https://doi.org/10.1021/ct200374m
Hohenstein, Edward G, et al. "Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP." Journal of chemical theory and computation vol. 7,9 (2011): 2842-51. doi: https://doi.org/10.1021/ct200374m
Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. J Chem Theory Comput. 2011 Sep 13;7(9):2842-51. doi: 10.1021/ct200374m. Epub 2011 Aug 09. PMID: 26605475.
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Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen.

Journal of chemical theory and computation

Copeland KL, Tschumper GS.
PMID: 26605591
J Chem Theory Comput. 2012 Nov 13;8(11):4279-84. doi: 10.1021/ct300644a. Epub 2012 Sep 06.

The homo- and heterogeneous dimers of diacetylene (H-C≡C-C≡C-H) and cyanogen (N≡C-C≡N) were studied using ab initio electronic structure computations to probe the effects of heterogeneity on noncovalent interactions between systems with delocalized π electron networks. Full geometry optimizations and...

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Copeland KL, Tschumper GS. Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen. J Chem Theory Comput. 2012;8(11):4279-84doi: 10.1021/ct300644a.
Copeland, K. L., & Tschumper, G. S. (2012). Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen. Journal of chemical theory and computation, 8(11), 4279-84. https://doi.org/10.1021/ct300644a
Copeland, Kari L, and Tschumper, Gregory S. "Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen." Journal of chemical theory and computation vol. 8,11 (2012): 4279-84. doi: https://doi.org/10.1021/ct300644a
Copeland KL, Tschumper GS. Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen. J Chem Theory Comput. 2012 Nov 13;8(11):4279-84. doi: 10.1021/ct300644a. Epub 2012 Sep 06. PMID: 26605591.
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Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy.

Chemphyschem : a European journal of chemical physics and physical chemistry

Kelly JT, McClellan AK, Joe LV, Wright AM, Lloyd LT, Tschumper GS, Hammer NI.
PMID: 27350289
Chemphyschem. 2016 Sep 19;17(18):2782-6. doi: 10.1002/cphc.201600678. Epub 2016 Jul 07.

The competition for binding and charge-transfer (CT) from the nitrogen containing heterocycle pyrimidine to either silver or to water in surface enhanced Raman spectroscopy (SERS) is discussed. The correlation between the shifting observed for vibrational normal modes and CT...

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Kelly JT, McClellan AK, Joe LV, et al. Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy. Chemphyschem. 2016;17(18):2782-6doi: 10.1002/cphc.201600678.
Kelly, J. T., McClellan, A. K., Joe, L. V., Wright, A. M., Lloyd, L. T., Tschumper, G. S., & Hammer, N. I. (2016). Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy. Chemphyschem : a European journal of chemical physics and physical chemistry, 17(18), 2782-6. https://doi.org/10.1002/cphc.201600678
Kelly, John T, et al. "Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 17,18 (2016): 2782-6. doi: https://doi.org/10.1002/cphc.201600678
Kelly JT, McClellan AK, Joe LV, Wright AM, Lloyd LT, Tschumper GS, Hammer NI. Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy. Chemphyschem. 2016 Sep 19;17(18):2782-6. doi: 10.1002/cphc.201600678. Epub 2016 Jul 07. PMID: 27350289.
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Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.

The Journal of chemical physics

Russ NJ, Crawford TD, Tschumper GS.
PMID: 15267639
J Chem Phys. 2004 Apr 22;120(16):7298-306. doi: 10.1063/1.1687336.

We have examined the relative abilities of Hartree-Fock, density-functional theory (DFT), and coupled-cluster theory in describing second-order (pseudo) Jahn-Teller (SOJT) effects, perhaps the most commonly encountered form of symmetry breaking in polyatomic molecules. As test cases, we have considered...

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Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. J Chem Phys. 2004;120(16):7298-306doi: 10.1063/1.1687336.
Russ, N. J., Crawford, T. D., & Tschumper, G. S. (2004). Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. The Journal of chemical physics, 120(16), 7298-306. https://doi.org/10.1063/1.1687336
Russ, Nicholas J, et al. "Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods." The Journal of chemical physics vol. 120,16 (2004): 7298-306. doi: https://doi.org/10.1063/1.1687336
Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. J Chem Phys. 2004 Apr 22;120(16):7298-306. doi: 10.1063/1.1687336. PMID: 15267639.
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Molecular analysis of immunoglobulin genes reveals frequent clonal relatedness in double monoclonal gammopathies.

Blood cancer journal

Tschumper RC, Dispenzieri A, Abraham RS, Henderson KJ, Jelinek DF.
PMID: 23599024
Blood Cancer J. 2013 Apr 19;3:e112. doi: 10.1038/bcj.2013.12.

Monoclonal gammopathies (MGs) are hematological diseases characterized by high levels of a monoclonal immunoglobulin (Ig) or M-protein. Within this group are patients with more than one M-protein, referred to as double MGs (DMGs). The M-proteins in DMG patients may...

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Tschumper RC, Dispenzieri A, Abraham RS, et al. Molecular analysis of immunoglobulin genes reveals frequent clonal relatedness in double monoclonal gammopathies. Blood Cancer J. 2013;3:e112doi: 10.1038/bcj.2013.12.
Tschumper, R. C., Dispenzieri, A., Abraham, R. S., Henderson, K. J., & Jelinek, D. F. (2013). Molecular analysis of immunoglobulin genes reveals frequent clonal relatedness in double monoclonal gammopathies. Blood cancer journal, 3e112. https://doi.org/10.1038/bcj.2013.12
Tschumper, R C, et al. "Molecular analysis of immunoglobulin genes reveals frequent clonal relatedness in double monoclonal gammopathies." Blood cancer journal vol. 3 (2013): e112. doi: https://doi.org/10.1038/bcj.2013.12
Tschumper RC, Dispenzieri A, Abraham RS, Henderson KJ, Jelinek DF. Molecular analysis of immunoglobulin genes reveals frequent clonal relatedness in double monoclonal gammopathies. Blood Cancer J. 2013 Apr 19;3:e112. doi: 10.1038/bcj.2013.12. PMID: 23599024; PMCID: PMC3641320.
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Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound.

The journal of physical chemistry. A

Pittman KM, McAlexander HR, Tschumper GS, Shukla MK.
PMID: 30920835
J Phys Chem A. 2019 Apr 25;123(16):3504-3509. doi: 10.1021/acs.jpca.9b00736. Epub 2019 Apr 11.

In order to minimize unintentional detonation, munitions researchers have focused on the development of chemical compounds that are insensitive to external stimuli while maintaining their effectiveness. Although these compounds, known as high-performance insensitive munition compounds, are promising in terms...

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Pittman KM, McAlexander HR, Tschumper GS, et al. Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound. J Phys Chem A. 2019;123(16):3504-3509doi: 10.1021/acs.jpca.9b00736.
Pittman, K. M., McAlexander, H. R., Tschumper, G. S., & Shukla, M. K. (2019). Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound. The journal of physical chemistry. A, 123(16), 3504-3509. https://doi.org/10.1021/acs.jpca.9b00736
Pittman, Katarina M, et al. "Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound." The journal of physical chemistry. A vol. 123,16 (2019): 3504-3509. doi: https://doi.org/10.1021/acs.jpca.9b00736
Pittman KM, McAlexander HR, Tschumper GS, Shukla MK. Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound. J Phys Chem A. 2019 Apr 25;123(16):3504-3509. doi: 10.1021/acs.jpca.9b00736. Epub 2019 Apr 11. PMID: 30920835.
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Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide.

Physical chemistry chemical physics : PCCP

Westbrook BR, Dreux KM, Tschumper GS, Francisco JS, Fortenberry RC.
PMID: 30298145
Phys Chem Chem Phys. 2018 Oct 17;20(40):25967-25973. doi: 10.1039/c8cp05378b.

Water and hydrogen sulfide will bind with every atomic cation from the first three rows of the periodic table. While some atoms bind more tightly than others, explicitly correlated coupled cluster theory computations show that energy is required to...

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Westbrook BR, Dreux KM, Tschumper GS, et al. Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide. Phys Chem Chem Phys. 2018;20(40):25967-25973doi: 10.1039/c8cp05378b.
Westbrook, B. R., Dreux, K. M., Tschumper, G. S., Francisco, J. S., & Fortenberry, R. C. (2018). Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide. Physical chemistry chemical physics : PCCP, 20(40), 25967-25973. https://doi.org/10.1039/c8cp05378b
Westbrook, Brent R, et al. "Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide." Physical chemistry chemical physics : PCCP vol. 20,40 (2018): 25967-25973. doi: https://doi.org/10.1039/c8cp05378b
Westbrook BR, Dreux KM, Tschumper GS, Francisco JS, Fortenberry RC. Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide. Phys Chem Chem Phys. 2018 Oct 17;20(40):25967-25973. doi: 10.1039/c8cp05378b. PMID: 30298145.
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Dissociation Energy of the H.

The journal of physical chemistry. A

Sexton TM, Howard JC, Tschumper GS.
PMID: 29668288
J Phys Chem A. 2018 May 31;122(21):4902-4908. doi: 10.1021/acs.jpca.8b03397. Epub 2018 May 14.

Even though (H

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Sexton TM, Howard JC, Tschumper GS. Dissociation Energy of the H. J Phys Chem A. 2018;122(21):4902-4908doi: 10.1021/acs.jpca.8b03397.
Sexton, T. M., Howard, J. C., & Tschumper, G. S. (2018). Dissociation Energy of the H. The journal of physical chemistry. A, 122(21), 4902-4908. https://doi.org/10.1021/acs.jpca.8b03397
Sexton, Thomas More, et al. "Dissociation Energy of the H." The journal of physical chemistry. A vol. 122,21 (2018): 4902-4908. doi: https://doi.org/10.1021/acs.jpca.8b03397
Sexton TM, Howard JC, Tschumper GS. Dissociation Energy of the H. J Phys Chem A. 2018 May 31;122(21):4902-4908. doi: 10.1021/acs.jpca.8b03397. Epub 2018 May 14. PMID: 29668288.
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Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface.

Angewandte Chemie (International ed. in English)

Schwan R, Qu C, Mani D, Pal N, Schwaab G, Bowman JM, Tschumper GS, Havenith M.
PMID: 32307809
Angew Chem Int Ed Engl. 2020 Jul 06;59(28):11399-11407. doi: 10.1002/anie.202003851. Epub 2020 May 28.

Intermolecular interactions in bulk water are dominated by pairwise and non-pairwise cooperative interactions. While accurate descriptions of the pairwise interactions are available and can be tested by precise low-frequency spectra of the water dimer up to 550 cm

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Schwan R, Qu C, Mani D, et al. Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface. Angew Chem Int Ed Engl. 2020;59(28):11399-11407doi: 10.1002/anie.202003851.
Schwan, R., Qu, C., Mani, D., Pal, N., Schwaab, G., Bowman, J. M., Tschumper, G. S., & Havenith, M. (2020). Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface. Angewandte Chemie (International ed. in English), 59(28), 11399-11407. https://doi.org/10.1002/anie.202003851
Schwan, Raffael, et al. "Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface." Angewandte Chemie (International ed. in English) vol. 59,28 (2020): 11399-11407. doi: https://doi.org/10.1002/anie.202003851
Schwan R, Qu C, Mani D, Pal N, Schwaab G, Bowman JM, Tschumper GS, Havenith M. Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface. Angew Chem Int Ed Engl. 2020 Jul 06;59(28):11399-11407. doi: 10.1002/anie.202003851. Epub 2020 May 28. PMID: 32307809; PMCID: PMC7383990.
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Relative energetics of CH.

The Journal of chemical physics

Williams AE, Hammer NI, Tschumper GS.
PMID: 34551536
J Chem Phys. 2021 Sep 21;155(11):114306. doi: 10.1063/5.0062809.

This study has examined the relative energetics of nine stationary points associated with the three different radical isomers generated by removing a H atom from ethanol at the O atom (ethoxy, CH

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Williams AE, Hammer NI, Tschumper GS. Relative energetics of CH. J Chem Phys. 2021;155(11):114306doi: 10.1063/5.0062809.
Williams, A. E., Hammer, N. I., & Tschumper, G. S. (2021). Relative energetics of CH. The Journal of chemical physics, 155(11), 114306. https://doi.org/10.1063/5.0062809
Williams, Ashley E, et al. "Relative energetics of CH." The Journal of chemical physics vol. 155,11 (2021): 114306. doi: https://doi.org/10.1063/5.0062809
Williams AE, Hammer NI, Tschumper GS. Relative energetics of CH. J Chem Phys. 2021 Sep 21;155(11):114306. doi: 10.1063/5.0062809. PMID: 34551536.
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Showing 1 to 12 of 50 entries