Search Results - "Samultsev, Dmitry O."

Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes—Part 2: Nitrogen-Coordinated Complexes of Cobalt by Samultsev, Dmitry O., Semenov, Valentin A., Rusakova, Irina L., Krivdin, Leonid B.

“…Both four-component relativistic and nonrelativistic computations within the GIAO-DFT(PBE0) formalism have been carried out for 15N and 59Co NMR shielding…”
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Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes—Part 3: Fe, Co, Ni, Pd, and Pt Glycinates by Samultsev, Dmitry O., Semenov, Valentin A., Krivdin, Leonid B.

“…The relativistic effects of the values of the shielding constants of 1H, 13C, 15N, 57Fe, 59Co, 61Ni, 105Pd, and 195Pt nuclei were studied at the four-component…”
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On the accuracy factors and computational cost of the GIAO–DFT calculation of 15N NMR chemical shifts of amides by Samultsev, Dmitry O., Semenov, Valentin A., Krivdin, Leonid B.

“…The main factors affecting the accuracy and computational cost of Gauge‐independent Atomic Orbital–density functional theory (GIAO–DFT) calculation of 15N NMR…”
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Theoretical and experimental study of 15N NMR protonation shifts by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…A combined theoretical and experimental study revealed that the nature of the upfield (shielding) protonation effect in 15N NMR originates in the change of the…”
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1H and 13C NMR spectra of Strychnos alkaloids: Selected NMR updates by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…The PBE0/pcSseg‐2//pcseg‐2 calculations of 1H and 13C NMR chemical shifts were performed for a classical series of 12 Strychnos alkaloids (except for the…”
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Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium by Samultsev, Dmitry O., Semenov, Valentin A., Krivdin, Leonid B.

“…The nonrelativistic and four‐component fully relativistic calculations of 1H, 15N, 59Co, 103Rh, and 193Ir shielding constants of pentaammineaquacomplexes of…”
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Computational Multinuclear NMR of Platinum Complexes: A Relativistic Four-Component Study by Semenov, Valentin A, Samultsev, Dmitry O, Rusakova, Irina L, Krivdin, Leonid B

“…The structures of 16 derivatives of cisplatin and transplatin were optimized at the DFT/dyall.ae2z levels, and their 1H, 15N, and 195Pt NMR chemical shifts…”
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Correction to "Calculation of 15 N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels" by Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B

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Calculation of 15 N NMR Chemical Shifts in a Diversity of Nitrogen-Containing Compounds Using Composite Method Approximation at the DFT, MP2, and CCSD Levels by Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B

“…Computations of N NMR chemical shifts in 93 diverse nitrogen-containing compounds representing almost all known classes are performed at the density functional…”
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DFT computational schemes for 15N NMR chemical shifts of the condensed nitrogen‐containing heterocycles by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…A systematic density functional theory (DFT) study of the accuracy factors (functionals, basis sets, and solvent effects) for the computation of 15N NMR…”
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The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level by Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B

“…The density functional theory calculation of H and C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton…”
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The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…The density functional theory calculation of 1H and 13C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine…”
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On the long‐range relativistic effects in the 15N NMR chemical shifts of halogenated azines by Samultsev, Dmitry O., Rusakov, Yury Yu, Krivdin, Leonid B.

“…Long‐range β‐ and γ‐relativistic effects of halogens in 15N NMR chemical shifts of 20 halogenated azines (pyridines, pyrimidines, pyrazines, and…”
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GIAO‐DFT calculation of 15N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…15N NMR chemical shifts in the representative series of Schiff bases together with their protonated forms have been calculated at the density functional theory…”
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Substitution effects in the 15N NMR chemical shifts of heterocyclic azines evaluated at the GIAO‐DFT level by Semenov, Valentin A., Samultsev, Dmitry O., Krivdin, Leonid B.

“…A systematic study of the accuracy factors for the computation of 15N NMR chemical shifts in comparison with available experiment in the series of 72 diverse…”
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DFT computational schemes for 15 N NMR chemical shifts of the condensed nitrogen-containing heterocycles by Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B

“…A systematic density functional theory (DFT) study of the accuracy factors (functionals, basis sets, and solvent effects) for the computation of N NMR chemical…”
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On the long-range relativistic effects in the 15 N NMR chemical shifts of halogenated azines by Samultsev, Dmitry O, Rusakov, Yury Yu, Krivdin, Leonid B

“…Long-range β- and γ-relativistic effects of halogens in N NMR chemical shifts of 20 halogenated azines (pyridines, pyrimidines, pyrazines, and 1,3,5-triazines)…”
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Calculation of 15N and 31P NMR Chemical Shifts of Azoles, Phospholes, and Phosphazoles: A Gateway to Higher Accuracy at Less Computational Cost by Rusakov, Yury Yu, Rusakova, Irina L, Semenov, Valentin A, Samultsev, Dmitry O, Fedorov, Sergei V, Krivdin, Leonid B

“…A number of computational schemes for the calculation of 15N and 31P NMR chemical shifts and shielding constants in a series of azoles, phospholes, and…”
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Calculation of 15 N and 31 P NMR Chemical Shifts of Azoles, Phospholes, and Phosphazoles: A Gateway to Higher Accuracy at Less Computational Cost by Rusakov, Yury Yu, Rusakova, Irina L, Semenov, Valentin A, Samultsev, Dmitry O, Fedorov, Sergei V, Krivdin, Leonid B

“…A number of computational schemes for the calculation of N and P NMR chemical shifts and shielding constants in a series of azoles, phospholes, and…”
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GIAO-DFT calculation of 15 N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects by Semenov, Valentin A, Samultsev, Dmitry O, Krivdin, Leonid B

“…N NMR chemical shifts in the representative series of Schiff bases together with their protonated forms have been calculated at the density functional theory…”
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