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Using Cathodoluminescence from Continuous and Pulsed-Mode SEM to Elucidate the Nanostructure of Hybrid Halide Perovskite Materials

Microscopy and microanalysis, 2022-08, Vol.28 (S1), p.2006-2008

2022

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Solvent effect on the 195 Pt NMR properties in pyridonate-bridged Pt III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (22), p.12864-12880

2021

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NMR J‑Coupling Constants of Tl–Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

Inorganic chemistry, 2016-11, Vol.55 (22), p.12011-12023

2016

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space J FH coupling in fluorinated amino alcohols

Organic & biomolecular chemistry, 2024-03, Vol.22 (13), p.2580-2595

2024

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Ternary Complexes of BiI 3 /CuI and SbI 3 /CuI with Tetrahydrothiophene

Inorganic chemistry, 2024-06, Vol.63 (25), p.11688-11699

2024

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Quadrupolar 14 N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.509-519

2019

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Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

Theoretical chemistry accounts, 2020-08, Vol.139 (8), Article 130

2020

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Molecules with all triple bonds: OCBBCO, N2BBN2, and [OBBBBO](2-)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11693-11698

2009

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Metastable Crystalline AuGe Catalysts Formed During Isothermal Germanium Nanowire Growth

Physical review letters, 2012-06, Vol.108 (25), Article 255702

2012

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The halogen effect on the 13 C NMR chemical shift in substituted benzenes

Physical chemistry chemical physics : PCCP, 2018-04, Vol.20 (16), p.11247-11259

2018

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Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (29), p.19315-19324

2015

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The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13 C NMR chemical shifts in substituted benzenes

Chemical science (Cambridge), 2017-09, Vol.8 (9), p.6570-6576

2017

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Cover Feature: Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms (Chem. Eur. J. 61/2017)

Chemistry : a European journal, 2017-11, Vol.23 (61), p.15234-15234

2017

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A new Pu(iii) coordination geometry in (C 5 H 5 NBr) 2 [PuCl 3 (H 2 O) 5 ]·2Cl·2H 2 O as obtained via supramolecular assembly in aqueous, high chloride media

Chemical communications (Cambridge, England), 2017-09, Vol.53 (78), p.10816-10819

2017

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A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media

Chemical communications (Cambridge, England), 2017-09, Vol.53 (78), p.10816-10819

2017

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Heavy Halogen Atom Effect on (13)C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2222-2228

2009

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H NMR and theoretical studies on the conformational equilibrium of tryptophan methyl ester

Journal of molecular structure, 2013, Vol.1050, p.174-179

2013

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Unexpected Geometrical Effects on Paramagnetic Spin–Orbit and Spin–Dipolar 2 J FF Couplings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (20), p.4930-4933

2012

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Gold and iodine diffusion in large area perovskite solar cells under illuminationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7nr00784a

2017-04

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Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by molecular dynamics and localized orbital analysis

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (22), p.12864-1288

2021

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Stereochemical Dependence of 3 J CH Coupling Constants in 2-Substituted 4-t-Butyl-cyclohexanone and Their Alcohol Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (50), p.14539-14545

2011

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Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR 1 J CF Coupling Constants in Fluorobenzene Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-02, Vol.115 (7), p.1272-1279

2011

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Aminobenzoic acid protonation dynamics in an evaporating droplet by molecular dynamics

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19659-19672

2021

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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space coupling in fluorinated amino alcohols

Organic & biomolecular chemistry, 2024-03, Vol.22 (13), p.258-2595

2024

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Quadrupolar ^sup 14^N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.509

2019

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Using Cathodoluminescence from Continuous and Pulsed-Mode SEM to Elucidate the Nanostructure of Hybrid Halide Perovskite Materials

Solvent effect on the 195 Pt NMR properties in pyridonate-bridged Pt III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

NMR J‑Coupling Constants of Tl–Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space J FH coupling in fluorinated amino alcohols

Ternary Complexes of BiI 3 /CuI and SbI 3 /CuI with Tetrahydrothiophene

Quadrupolar 14 N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

Molecules with all triple bonds: OCBBCO, N2BBN2, and [OBBBBO](2-)

Metastable Crystalline AuGe Catalysts Formed During Isothermal Germanium Nanowire Growth

The halogen effect on the 13 C NMR chemical shift in substituted benzenes

Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13 C NMR chemical shifts in substituted benzenes

Cover Feature: Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms (Chem. Eur. J. 61/2017)

A new Pu(iii) coordination geometry in (C 5 H 5 NBr) 2 [PuCl 3 (H 2 O) 5 ]·2Cl·2H 2 O as obtained via supramolecular assembly in aqueous, high chloride media

A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media

Heavy Halogen Atom Effect on (13)C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study

H NMR and theoretical studies on the conformational equilibrium of tryptophan methyl ester

Unexpected Geometrical Effects on Paramagnetic Spin–Orbit and Spin–Dipolar 2 J FF Couplings

Gold and iodine diffusion in large area perovskite solar cells under illuminationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7nr00784a

Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by molecular dynamics and localized orbital analysis

Stereochemical Dependence of 3 J CH Coupling Constants in 2-Substituted 4-t-Butyl-cyclohexanone and Their Alcohol Derivatives

Experimental, SOPPA(CCSD), and DFT Analysis of Substitutent Effects on NMR 1 J CF Coupling Constants in Fluorobenzene Derivatives

Aminobenzoic acid protonation dynamics in an evaporating droplet by molecular dynamics

Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space coupling in fluorinated amino alcohols

Quadrupolar ^sup 14^N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

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