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Gut microbiota among children living in areas contaminated by radiation and having the cardiac connective tissue dysplasia syndrome.

Problemy radiatsiinoi medytsyny ta radiobiolohii

Kondrashova VG, Vdovenko VY, Kolpakov IE, Popova AS, Mishchenko LP, Gritsenko TV, Stepanova EI.
PMID: 25536565
Probl Radiac Med Radiobiol. 2014 Sep;19:277-86.

Objective. The study examined the gut (colonic) microbiota in children being domiciled in contaminated zones and suffering the cardiac connective tissue dysplasia syndrome (CCTDS). Materials and methods. The study included 99 children living in contaminated zones. Study subjects were...

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Kondrashova VG, Vdovenko VY, Kolpakov IE, et al. Mikrobiocenoz kyshechnyka u ditej-meshkanciv radioaktyvno zabrudnenyh terytorij iz syndromom dyplazii' spoluchnoi' tkanyny sercja. Gut microbiota among children living in areas contaminated by radiation and having the cardiac connective tissue dysplasia syndrome. Probl Radiac Med Radiobiol. 2014;19:277-86
Kondrashova, V. G., Vdovenko, V. Y., Kolpakov, I. E., Popova, A. S., Mishchenko, L. P., Gritsenko, T. V., & Stepanova, E. I. (2014). Mikrobiocenoz kyshechnyka u ditej-meshkanciv radioaktyvno zabrudnenyh terytorij iz syndromom dyplazii' spoluchnoi' tkanyny sercja. Gut microbiota among children living in areas contaminated by radiation and having the cardiac connective tissue dysplasia syndrome. Problemy radiatsiinoi medytsyny ta radiobiolohii, 19277-86.
Kondrashova, V G, et al. "Mikrobiocenoz kyshechnyka u ditej-meshkanciv radioaktyvno zabrudnenyh terytorij iz syndromom dyplazii' spoluchnoi' tkanyny sercja." Gut microbiota among children living in areas contaminated by radiation and having the cardiac connective tissue dysplasia syndrome. Problemy radiatsiinoi medytsyny ta radiobiolohii vol. 19 (2014): 277-86.
Kondrashova VG, Vdovenko VY, Kolpakov IE, Popova AS, Mishchenko LP, Gritsenko TV, Stepanova EI. Mikrobiocenoz kyshechnyka u ditej-meshkanciv radioaktyvno zabrudnenyh terytorij iz syndromom dyplazii' spoluchnoi' tkanyny sercja. Gut microbiota among children living in areas contaminated by radiation and having the cardiac connective tissue dysplasia syndrome. Probl Radiac Med Radiobiol. 2014 Sep;19:277-86. Ukrainian. PMID: 25536565.
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Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

Journal of chemical theory and computation

van Meer R, Gritsenko OV, Baerends EJ.
PMID: 26588140
J Chem Theory Comput. 2014 Oct 14;10(10):4432-41. doi: 10.1021/ct500727c. Epub 2014 Sep 30.

In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies...

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van Meer R, Gritsenko OV, Baerends EJ. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. J Chem Theory Comput. 2014;10(10):4432-41doi: 10.1021/ct500727c.
van Meer, R., Gritsenko, O. V., & Baerends, E. J. (2014). Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. Journal of chemical theory and computation, 10(10), 4432-41. https://doi.org/10.1021/ct500727c
van Meer, R, et al. "Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations." Journal of chemical theory and computation vol. 10,10 (2014): 4432-41. doi: https://doi.org/10.1021/ct500727c
van Meer R, Gritsenko OV, Baerends EJ. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. J Chem Theory Comput. 2014 Oct 14;10(10):4432-41. doi: 10.1021/ct500727c. Epub 2014 Sep 30. PMID: 26588140.
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Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

The Journal of chemical physics

van Meer R, Gritsenko OV, Baerends EJ.
PMID: 24437859
J Chem Phys. 2014 Jan 14;140(2):024101. doi: 10.1063/1.4852195.

Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for...

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van Meer R, Gritsenko OV, Baerends EJ. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems. J Chem Phys. 2014;140(2):024101doi: 10.1063/1.4852195.
van Meer, R., Gritsenko, O. V., & Baerends, E. J. (2014). Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems. The Journal of chemical physics, 140(2), 024101. https://doi.org/10.1063/1.4852195
van Meer, R, et al. "Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems." The Journal of chemical physics vol. 140,2 (2014): 024101. doi: https://doi.org/10.1063/1.4852195
van Meer R, Gritsenko OV, Baerends EJ. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems. J Chem Phys. 2014 Jan 14;140(2):024101. doi: 10.1063/1.4852195. PMID: 24437859.
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A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule.

The Journal of chemical physics

Gritsenko O, Baerends EJ.
PMID: 16468859
J Chem Phys. 2006 Feb 07;124(5):054115. doi: 10.1063/1.2165183.

A treatment of van der Waals (vdW) interaction by density-matrix functional theory requires a description of this interaction in terms of natural orbitals (NOs) and their occupation numbers. From an analysis of the configuration-interaction (CI) wave function of the...

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Gritsenko O, Baerends EJ. A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule. J Chem Phys. 2006;124(5):054115doi: 10.1063/1.2165183.
Gritsenko, O., & Baerends, E. J. (2006). A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule. The Journal of chemical physics, 124(5), 054115. https://doi.org/10.1063/1.2165183
Gritsenko, Oleg, and Baerends, Evert Jan. "A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule." The Journal of chemical physics vol. 124,5 (2006): 054115. doi: https://doi.org/10.1063/1.2165183
Gritsenko O, Baerends EJ. A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen molecule. J Chem Phys. 2006 Feb 07;124(5):054115. doi: 10.1063/1.2165183. PMID: 16468859.
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A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation.

The Journal of chemical physics

Rohr DR, Pernal K, Gritsenko OV, Baerends EJ.
PMID: 19045245
J Chem Phys. 2008 Oct 28;129(16):164105. doi: 10.1063/1.2998201.

A recently proposed series of corrections to the earliest JK-only functionals has considerably improved the prospects of density matrix functional theory (DMFT). Still, the most advanced of these functionals (correction C3) requires a preselection of the terms in the...

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Rohr DR, Pernal K, Gritsenko OV, et al. A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. J Chem Phys. 2008;129(16):164105doi: 10.1063/1.2998201.
Rohr, D. R., Pernal, K., Gritsenko, O. V., & Baerends, E. J. (2008). A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. The Journal of chemical physics, 129(16), 164105. https://doi.org/10.1063/1.2998201
Rohr, Daniel R, et al. "A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation." The Journal of chemical physics vol. 129,16 (2008): 164105. doi: https://doi.org/10.1063/1.2998201
Rohr DR, Pernal K, Gritsenko OV, Baerends EJ. A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. J Chem Phys. 2008 Oct 28;129(16):164105. doi: 10.1063/1.2998201. PMID: 19045245.
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Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation.

Physical chemistry chemical physics : PCCP

Gritsenko OV, Baerends EJ.
PMID: 19475185
Phys Chem Chem Phys. 2009 Jun 14;11(22):4640-6. doi: 10.1039/b903123e. Epub 2009 Apr 23.

Time-dependent density functional (response) theory (TDDF(R)T) is applied almost exclusively in its adiabatic approximation (ATDDFT), which is restricted to predominantly single electronic excitations and neglects additional roots of the TDDFT eigenvalue problem stemming from the interaction between single and...

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Gritsenko OV, Baerends EJ. Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation. Phys Chem Chem Phys. 2009;11(22):4640-6doi: 10.1039/b903123e.
Gritsenko, O. V., & Baerends, E. J. (2009). Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation. Physical chemistry chemical physics : PCCP, 11(22), 4640-6. https://doi.org/10.1039/b903123e
Gritsenko, Oleg V, and Baerends, Evert Jan. "Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation." Physical chemistry chemical physics : PCCP vol. 11,22 (2009): 4640-6. doi: https://doi.org/10.1039/b903123e
Gritsenko OV, Baerends EJ. Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation. Phys Chem Chem Phys. 2009 Jun 14;11(22):4640-6. doi: 10.1039/b903123e. Epub 2009 Apr 23. PMID: 19475185.
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Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators.

Scientific reports

Ponomarenko SA, Surin NM, Borshchev OV, Luponosov YN, Akimov DY, Alexandrov IS, Burenkov AA, Kovalenko AG, Stekhanov VN, Kleymyuk EA, Gritsenko OT, Cherkaev GV, Kechek'yan AS, Serenko OA, Muzafarov AM, Bereiter C.
PMID: 25293808
Sci Rep. 2014 Oct 08;4:6549. doi: 10.1038/srep06549.

Organic luminophores are widely used in various optoelectronic devices, which serve for photonics, nuclear and particle physics, quantum electronics, medical diagnostics and many other fields of science and technology. Improving their spectral-luminescent characteristics for particular technical requirements of the...

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Ponomarenko SA, Surin NM, Borshchev OV, et al. Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators. Sci Rep. 2014;4:6549doi: 10.1038/srep06549.
Ponomarenko, S. A., Surin, N. M., Borshchev, O. V., Luponosov, Y. N., Akimov, D. Y., Alexandrov, I. S., Burenkov, A. A., Kovalenko, A. G., Stekhanov, V. N., Kleymyuk, E. A., Gritsenko, O. T., Cherkaev, G. V., Kechek'yan, A. S., Serenko, O. A., Muzafarov, A. M., & Bereiter, C. (2014). Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators. Scientific reports, 46549. https://doi.org/10.1038/srep06549
Ponomarenko, Sergei A, et al. "Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators." Scientific reports vol. 4 (2014): 6549. doi: https://doi.org/10.1038/srep06549
Ponomarenko SA, Surin NM, Borshchev OV, Luponosov YN, Akimov DY, Alexandrov IS, Burenkov AA, Kovalenko AG, Stekhanov VN, Kleymyuk EA, Gritsenko OT, Cherkaev GV, Kechek'yan AS, Serenko OA, Muzafarov AM, Bereiter C. Nanostructured organosilicon luminophores and their application in highly efficient plastic scintillators. Sci Rep. 2014 Oct 08;4:6549. doi: 10.1038/srep06549. PMID: 25293808; PMCID: PMC4189022.
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Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)].

The Journal of chemical physics

Baerends EJ, Gritsenko O.
PMID: 27448910
J Chem Phys. 2016 Jul 21;145(3):037101. doi: 10.1063/1.4958622.

No abstract available.

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Baerends EJ, Gritsenko O. Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]. J Chem Phys. 2016;145(3):037101doi: 10.1063/1.4958622.
Baerends, E. J., & Gritsenko, O. (2016). Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]. The Journal of chemical physics, 145(3), 037101. https://doi.org/10.1063/1.4958622
Baerends, Evert Jan, and Gritsenko, Oleg. "Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]." The Journal of chemical physics vol. 145,3 (2016): 037101. doi: https://doi.org/10.1063/1.4958622
Baerends EJ, Gritsenko O. Comment on "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices" [J. Chem. Phys. 143, 244116 (2015)]. J Chem Phys. 2016 Jul 21;145(3):037101. doi: 10.1063/1.4958622. PMID: 27448910.
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Self-consistent approximation to the Kohn-Sham exchange potential.

Physical review. A, Atomic, molecular, and optical physics

Baerends EJ, Gritsenko O, van Leeuwen R, van Lenthe E.
PMID: 9911804
Phys Rev A. 1995 Mar;51(3):1944-1954. doi: 10.1103/physreva.51.1944.

No abstract available.

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Baerends EJ, Gritsenko O, van Leeuwen R, et al. Self-consistent approximation to the Kohn-Sham exchange potential. Phys Rev A. 1995;51(3):1944-1954doi: 10.1103/physreva.51.1944.
Baerends, E. J., Gritsenko, O., van Leeuwen R, & van Lenthe E. (1995). Self-consistent approximation to the Kohn-Sham exchange potential. Physical review. A, Atomic, molecular, and optical physics, 51(3), 1944-1954. https://doi.org/10.1103/physreva.51.1944
Baerends, et al. "Self-consistent approximation to the Kohn-Sham exchange potential." Physical review. A, Atomic, molecular, and optical physics vol. 51,3 (1995): 1944-1954. doi: https://doi.org/10.1103/physreva.51.1944
Baerends EJ, Gritsenko O, van Leeuwen R, van Lenthe E. Self-consistent approximation to the Kohn-Sham exchange potential. Phys Rev A. 1995 Mar;51(3):1944-1954. doi: 10.1103/physreva.51.1944. PMID: 9911804.
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Self-consistent local-density approximation with model Coulomb pair-correlation functions for electronic systems.

Physical review. A, Atomic, molecular, and optical physics

Alonso JA, Balbás LC, Gritsenko OV, Rubio A.
PMID: 9909133
Phys Rev A. 1993 Mar;47(3):1811-1816. doi: 10.1103/physreva.47.1811.

No abstract available.

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Alonso JA, Balbás LC, Gritsenko OV, et al. Self-consistent local-density approximation with model Coulomb pair-correlation functions for electronic systems. Phys Rev A. 1993;47(3):1811-1816doi: 10.1103/physreva.47.1811.
Alonso, J. A., Balbás, L. C., Gritsenko, O. V., & Rubio, A. (1993). Self-consistent local-density approximation with model Coulomb pair-correlation functions for electronic systems. Physical review. A, Atomic, molecular, and optical physics, 47(3), 1811-1816. https://doi.org/10.1103/physreva.47.1811
Alonso, et al. "Self-consistent local-density approximation with model Coulomb pair-correlation functions for electronic systems." Physical review. A, Atomic, molecular, and optical physics vol. 47,3 (1993): 1811-1816. doi: https://doi.org/10.1103/physreva.47.1811
Alonso JA, Balbás LC, Gritsenko OV, Rubio A. Self-consistent local-density approximation with model Coulomb pair-correlation functions for electronic systems. Phys Rev A. 1993 Mar;47(3):1811-1816. doi: 10.1103/physreva.47.1811. PMID: 9909133.
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Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density.

The journal of physical chemistry letters

Hapka M, Pernal K, Gritsenko OV.
PMID: 32589027
J Phys Chem Lett. 2020 Aug 06;11(15):5883-5889. doi: 10.1021/acs.jpclett.0c01616. Epub 2020 Jul 13.

We discuss the interplay between the nondynamic and dynamic electron correlation in excited states from the perspective of the suppression of dynamic correlation (SDC) and enhancement of dynamic correlation (EDC) effects. We reveal that there exists a connection between...

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Hapka M, Pernal K, Gritsenko OV. Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density. J Phys Chem Lett. 2020;11(15):5883-5889doi: 10.1021/acs.jpclett.0c01616.
Hapka, M., Pernal, K., & Gritsenko, O. V. (2020). Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density. The journal of physical chemistry letters, 11(15), 5883-5889. https://doi.org/10.1021/acs.jpclett.0c01616
Hapka, Michał, et al. "Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density." The journal of physical chemistry letters vol. 11,15 (2020): 5883-5889. doi: https://doi.org/10.1021/acs.jpclett.0c01616
Hapka M, Pernal K, Gritsenko OV. Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density. J Phys Chem Lett. 2020 Aug 06;11(15):5883-5889. doi: 10.1021/acs.jpclett.0c01616. Epub 2020 Jul 13. PMID: 32589027; PMCID: PMC7467739.
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Molecular multibond dissociation with small complete active space augmented by correlation density functionals.

The Journal of chemical physics

Hapka M, Pernal K, Gritsenko OV.
PMID: 32486680
J Chem Phys. 2020 May 29;152(20):204118. doi: 10.1063/5.0009253.

Molecular multibond dissociation displays a variety of electron correlation effects posing a challenge for theoretical description. We propose a CASΠ(M)DFT approach, which includes these effects in an efficient way by combining the complete active space self-consistent field method with...

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Hapka M, Pernal K, Gritsenko OV. Molecular multibond dissociation with small complete active space augmented by correlation density functionals. J Chem Phys. 2020;152(20):204118doi: 10.1063/5.0009253.
Hapka, M., Pernal, K., & Gritsenko, O. V. (2020). Molecular multibond dissociation with small complete active space augmented by correlation density functionals. The Journal of chemical physics, 152(20), 204118. https://doi.org/10.1063/5.0009253
Hapka, Michał, et al. "Molecular multibond dissociation with small complete active space augmented by correlation density functionals." The Journal of chemical physics vol. 152,20 (2020): 204118. doi: https://doi.org/10.1063/5.0009253
Hapka M, Pernal K, Gritsenko OV. Molecular multibond dissociation with small complete active space augmented by correlation density functionals. J Chem Phys. 2020 May 29;152(20):204118. doi: 10.1063/5.0009253. PMID: 32486680.
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Showing 1 to 12 of 98 entries