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MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
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MA’AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants

Meredith, Reagan J. ; Sernau, Luke ; Serianni, Anthony S.

Journal of chemical information and modeling, 2022-07, Vol.62 (13), p.3135-3141 [Periódico revisado por pares]

Washington: American Chemical Society

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2
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

de Souza, Bernardo ; Farias, Giliandro ; Neese, Frank ; Izsák, Róbert

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1896-1904 [Periódico revisado por pares]

United States: American Chemical Society

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3
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
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Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins

Morado, João ; Mortenson, Paul N. ; Nissink, J. Willem M. ; Essex, Jonathan W. ; Skylaris, Chris-Kriton

Journal of chemical information and modeling, 2023-05, Vol.63 (9), p.2810-2827 [Periódico revisado por pares]

United States: American Chemical Society

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4
Computational 1H and 13C NMR in structural and stereochemical studies
Computational 1H and 13C NMR in structural and stereochemical studies
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Computational 1H and 13C NMR in structural and stereochemical studies

Krivdin, Leonid B.

Magnetic resonance in chemistry, 2022-08, Vol.60 (8), p.733-828 [Periódico revisado por pares]

Bognor Regis: Wiley Subscription Services, Inc

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5
Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained
Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained
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Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained

Vícha, Jan ; Komorovsky, Stanislav ; Repisky, Michal ; Marek, Radek ; Straka, Michal

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3025-3039 [Periódico revisado por pares]

United States: American Chemical Society

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6
Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces
Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces
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Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

Ricciarelli, Damiano ; Belpassi, Leonardo ; Harvey, Jeremy N. ; Belanzoni, Paola

Chemistry : a European journal, 2020-03, Vol.26 (14), p.3080-3089 [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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7
Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study
Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study
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Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study

Zinna, Francesco ; Bruhn, Torsten ; Guido, Ciro A. ; Ahrens, Johannes ; Bröring, Martin ; Di Bari, Lorenzo ; Pescitelli, Gennaro

Chemistry : a European journal, 2016-11, Vol.22 (45), p.16089-16098 [Periódico revisado por pares]

Germany: Blackwell Publishing Ltd

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8
Challenges in Multireference Perturbation Theory for the Calculations of the g‑Tensor of First-Row Transition-Metal Complexes
Challenges in Multireference Perturbation Theory for the Calculations of the g‑Tensor of First-Row Transition-Metal Complexes
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Challenges in Multireference Perturbation Theory for the Calculations of the g‑Tensor of First-Row Transition-Metal Complexes

Singh, Saurabh Kumar ; Atanasov, Mihail ; Neese, Frank

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4662-4677 [Periódico revisado por pares]

United States: American Chemical Society

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9
Simulating Non‐linear Chemical and Physical (CAP) Dynamics of Signal Amplification By Reversible Exchange (SABRE)
Simulating Non‐linear Chemical and Physical (CAP) Dynamics of Signal Amplification By Reversible Exchange (SABRE)
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Simulating Non‐linear Chemical and Physical (CAP) Dynamics of Signal Amplification By Reversible Exchange (SABRE)

Pravdivtsev, Andrey N. ; Hövener, Jan‐Bernd

Chemistry : a European journal, 2019-06, Vol.25 (32), p.7659-7668 [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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10
Computational study of the energy landscape of water on the ThO2 {111} surface
Computational study of the energy landscape of water on the ThO2 {111} surface
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Computational study of the energy landscape of water on the ThO2 {111} surface

Han, Xiaoyu ; Kaltsoyannis, Nikolas

Journal of nuclear materials, 2022-02, Vol.559, p.153476, Article 153476 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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