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State-to-state models for CO2 molecules: From the theory to an application to hypersonic boundary layers
State-to-state models for CO2 molecules: From the theory to an application to hypersonic boundary layers
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State-to-state models for CO2 molecules: From the theory to an application to hypersonic boundary layers

Armenise, I. ; Kustova, E.V.

Chemical physics, 2013-03, Vol.415, p.269-281 [Periódico revisado por pares]

Elsevier B.V

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2
Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems
Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems
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Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems

Sahoo, Tapas ; Gangopadhyay, Gautam

Molecular physics, 2023-12, Vol.121 (24) [Periódico revisado por pares]

Abingdon: Taylor & Francis

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3
Quantum and quasi-classical dynamics of the C(3P) + O2(3Σg−) → CO(1Σ+) + O(1D) reaction on its electronic ground state
Quantum and quasi-classical dynamics of the C(3P) + O2(3Σg−) → CO(1Σ+) + O(1D) reaction on its electronic ground state
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Quantum and quasi-classical dynamics of the C(3P) + O2(3Σg−) → CO(1Σ+) + O(1D) reaction on its electronic ground state

Goswami, Sugata ; Juan Carlos San Vicente Veliz ; Upadhyay, Meenu ; Bemish, Raymond J ; Meuwly, Markus

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (38), p.23309-23322 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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4
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures
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Influence of dispersive long-range interactions on transport and excess properties of simple mixtures

Fertig, David ; Stephan, Simon

Molecular physics, 2023-10, Vol.ahead-of-print (ahead-of-print) [Periódico revisado por pares]

Abingdon: Taylor & Francis

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5
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
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A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy

Roemelt, Michael ; Maganas, Dimitrios ; DeBeer, Serena ; Neese, Frank

The Journal of chemical physics, 2013-05, Vol.138 (20), p.204101-204101 [Periódico revisado por pares]

United States

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6
Bond selective dissociation of the BrHBr transition state complex using linear chirp laser pulses
Bond selective dissociation of the BrHBr transition state complex using linear chirp laser pulses
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Bond selective dissociation of the BrHBr transition state complex using linear chirp laser pulses

Garzón‐Ramírez, Antonio J. ; López, José G. ; Arango, Carlos A.

International journal of quantum chemistry, 2018-12, Vol.118 (24), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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7
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver
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Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver

Greene‐Diniz, Gabriel ; Muñoz Ramo, David

International journal of quantum chemistry, 2021-02, Vol.121 (4), p.n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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8
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction
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The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction

WEI TANG ; PETERSON, Andrew A ; SOFIA VARELA, Ana ; JOVANOV, Zarko P ; BECH, Lone ; DURAND, William J ; DAHL, Seren ; NØRSKOV, Jens K ; CHORKENDORFF, Ib

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (1), p.76-81 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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9
Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO
Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO
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Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO

Ariyarathna, Isuru R ; Cho, Yeongsu ; Duan, Chenru ; Kulik, Heather J

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (39), p.26632-26639 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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10
Solvent dependence of ESIPT process in 2-(2-carbonmethoxy-3,4-dichloro-6-hydroxyphenyl) compounds
Solvent dependence of ESIPT process in 2-(2-carbonmethoxy-3,4-dichloro-6-hydroxyphenyl) compounds
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Solvent dependence of ESIPT process in 2-(2-carbonmethoxy-3,4-dichloro-6-hydroxyphenyl) compounds

Zhao, Guijie ; Shi, Wei ; Xin, Xin ; Ma, Fengcai ; Li, Yongqing

Journal of molecular liquids, 2022-05, Vol.354, p.118807, Article 118807 [Periódico revisado por pares]

Elsevier B.V

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