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Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
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Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

Jensen, Jan H ; Swain, Christopher J ; Olsen, Lars

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-01, Vol.121 (3), p.699-707 [Periódico revisado por pares]

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12
Vanadium Imido NHC Complexes for Ring-Closing Olefin Metathesis Reactions
Vanadium Imido NHC Complexes for Ring-Closing Olefin Metathesis Reactions
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Vanadium Imido NHC Complexes for Ring-Closing Olefin Metathesis Reactions

Tejeda, Gabriela ; Belov, Dmitry S. ; Fenoll, Didac A. ; Rue, Kelly L. ; Tsay, Charlene ; Solans-Monfort, Xavier ; Bukhryakov, Konstantin V.

Organometallics, 2022-02, Vol.41 (4), p.361-365 [Periódico revisado por pares]

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13
Intramolecular Charge-Transfer Excited-State Processes in 4‑(N,N‑Dimethylamino)benzonitrile: The Role of Twisting and the πσ State
Intramolecular Charge-Transfer Excited-State Processes in 4‑(N,N‑Dimethylamino)benzonitrile: The Role of Twisting and the πσ State
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Intramolecular Charge-Transfer Excited-State Processes in 4‑(N,N‑Dimethylamino)benzonitrile: The Role of Twisting and the πσ State

Georgieva, Ivelina ; Aquino, Adélia J. A ; Plasser, Felix ; Trendafilova, Natasha ; Köhn, Andreas ; Lischka, Hans

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (24), p.6232-6243 [Periódico revisado por pares]

United States: American Chemical Society

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14
Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model
Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model
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Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

Thapa, Bishnu ; Schlegel, H Bernhard

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (24), p.4698-4706 [Periódico revisado por pares]

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15
Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium
Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium
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Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium

Lamberts, Thanja ; Kästner, Johannes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (51), p.9736-9741 [Periódico revisado por pares]

American Chemical Society

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16
A Modulated Hydrothermal (MHT) Approach for the Facile Synthesis of UiO-66-Type MOFs
A Modulated Hydrothermal (MHT) Approach for the Facile Synthesis of UiO-66-Type MOFs
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A Modulated Hydrothermal (MHT) Approach for the Facile Synthesis of UiO-66-Type MOFs

Hu, Zhigang ; Peng, Yongwu ; Kang, Zixi ; Qian, Yuhong ; Zhao, Dan

Inorganic chemistry, 2015-05, Vol.54 (10), p.4862-4868 [Periódico revisado por pares]

United States: American Chemical Society

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17
Thermally Activated Delayed Fluorescence (TADF) and Enhancing Photoluminescence Quantum Yields of [CuI(diimine)(diphosphine)]+ ComplexesPhotophysical, Structural, and Computational Studies
Thermally Activated Delayed Fluorescence (TADF) and Enhancing Photoluminescence Quantum Yields of [CuI(diimine)(diphosphine)]+ ComplexesPhotophysical, Structural, and Computational Studies
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Thermally Activated Delayed Fluorescence (TADF) and Enhancing Photoluminescence Quantum Yields of [CuI(diimine)(diphosphine)]+ ComplexesPhotophysical, Structural, and Computational Studies

Linfoot, Charlotte L ; Leitl, Markus J ; Richardson, Patricia ; Rausch, Andreas F ; Chepelin, Oleg ; White, Fraser J ; Yersin, Hartmut ; Robertson, Neil

Inorganic chemistry, 2014-10, Vol.53 (20), p.10854-10861 [Periódico revisado por pares]

United States: American Chemical Society

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18
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8
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Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8

Ahirwar, Mini Bharati ; Gadre, Shridhar R ; Deshmukh, Milind M

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-08, Vol.124 (33), p.6699-6706 [Periódico revisado por pares]

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19
Quantum Chemical Studies of Light Harvesting
Quantum Chemical Studies of Light Harvesting
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Quantum Chemical Studies of Light Harvesting

Curutchet, Carles ; Mennucci, Benedetta

Chemical reviews, 2017-01, Vol.117 (2), p.294-343 [Periódico revisado por pares]

United States: American Chemical Society

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20
Isomer-Selective Spectroscopy and Dynamics of Phenol-Arn (n ≤ 5) Clusters
Isomer-Selective Spectroscopy and Dynamics of Phenol-Arn (n ≤ 5) Clusters
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Isomer-Selective Spectroscopy and Dynamics of Phenol-Arn (n ≤ 5) Clusters

Miyazaki, Mitsuhiko ; Sakata, Yuri ; Ono, Megumi ; Otsuka, Remina ; Ohara, Ryuhei ; Dopfer, Otto ; Fujii, Masaaki

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-11, Vol.125 (46), p.9969-9981 [Periódico revisado por pares]

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