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Ammonia Solvation of Alkaline Earth Dications: Mg(II), Ca(II), Sr(II), and Ba(II); Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (15), p.3317-3329

2023

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Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

The Journal of chemical physics, 2017-02, Vol.146 (8), p.084307-084307

2017

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Aqueous solvation of Mg(ii) and Ca(ii): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters

The Journal of chemical physics, 2018-04, Vol.148 (14), p.144307-144307

2018

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Aqueous microsolvation of CdCl₂: density functional theory and Born-Oppenheimer molecular dynamics studies

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094304-094304

2014

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Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.1195-1205

2015

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Aqueous Solvation of Hg(OH)2: Energetic and Dynamical Density Functional Theory Studies of the Hg(OH)2–(H2O) n (n = 1–24) Structures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (37), p.9069-9075

2013

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The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

International journal of quantum chemistry, 2012-11, Vol.112 (22), p.3559-3563

Ramírez-Solís, A.

2012

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The molecular and electronic structure of poly-[2,7-(benzo[2,1;3,4-b′]dithiophene)-alt-2,2′-(3,3′-didodecyl-5,5′-bithiophenyl)] (PBTT): A periodic DFT approach

Chemical physics letters, 2014-06, Vol.607, p.47-51

2014

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Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-12, Vol.114 (47), p.12378-12383

2010

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Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164904-164904-9

2009

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Study of a Linear Acoustooptic Laser Modulator Based on All-Fibre Sagnac Interferometer

Advances in OptoElectronics (Hindawi), 2016-01, Vol.2016, p.1-9

2016

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Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains

Journal of physical chemistry. C, 2008-06, Vol.112 (25), p.9493-9500

2008

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The molecular structure of AgBr 2 and AgBr 2 + . A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

International journal of quantum chemistry, 2012-11, Vol.112 (22), p.3559-3563

Ramírez‐Solís, A.

2012

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The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin-orbit effects

International journal of quantum chemistry, 2012-11, Vol.112 (21), p.3535-3542

Ramírez-Solís, A.

2012

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On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born-Oppenheimer molecular dynamics density functional theory cluster studies

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (24), p.16568-16578

2018

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On the stability of the cuboid singlet (S2)4 supermolecule: benchmark ab initio studies

The Journal of chemical physics, 2013-03, Vol.138 (9), p.094317-094317

2013

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Ab initio study of the spectroscopy of AgBr: A CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124308-124308-9

2009

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On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104311-104311

2011

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New Nonsymmetric P(OH)3 Species. Comparison with the C 3 Isomer and Themochemistry at the DFT, MP2, and CCSD(T) Levels of Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-04, Vol.111 (16), p.3173-3177

2007

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Potential Energy Surface of the C3H9 + Cations. Protonated Propane

Journal of the American Chemical Society, 1998-04, Vol.120 (13), p.3213-3219

1998

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New Nonsymmetric P(OH)3 Species. Comparison with the C3 Isomer and Themochemistry at the DFT, MP2, and CCSD(T) Levels of Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-04, Vol.111 (16), p.3173-3177

2007

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New Effective Potentials Extraction Method for the Interaction between Cations and Water

The journal of physical chemistry. B, 1998-10, Vol.102 (43), p.8579-8587

1998

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Periodic DFT Studies of AlPO-11: The Role of Hydration on Structural Properties

Journal of physical chemistry. C, 2007-07, Vol.111 (27), p.9664-9670

2007

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Mg(II) and Ca(II) Microsolvation by Ammonia: Born–Oppenheimer Molecular Dynamics Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (21), p.4565-4577

2021

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Theoretical study of the activation of methane by photoexcited zinc atoms

Molecular physics, 1994-03, Vol.81 (4), p.825-836

1994

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Ammonia Solvation of Alkaline Earth Dications: Mg(II), Ca(II), Sr(II), and Ba(II); Hybrid Density Functional Theory Born–Oppenheimer Molecular Dynamics Studies

Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

Aqueous solvation of Mg(ii) and Ca(ii): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters

Aqueous microsolvation of CdCl₂: density functional theory and Born-Oppenheimer molecular dynamics studies

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

Aqueous Solvation of Hg(OH)2: Energetic and Dynamical Density Functional Theory Studies of the Hg(OH)2–(H2O) n (n = 1–24) Structures

The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

The molecular and electronic structure of poly-[2,7-(benzo[2,1;3,4-b′]dithiophene)-alt-2,2′-(3,3′-didodecyl-5,5′-bithiophenyl)] (PBTT): A periodic DFT approach

Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4

Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

Study of a Linear Acoustooptic Laser Modulator Based on All-Fibre Sagnac Interferometer

Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains

The molecular structure of AgBr 2 and AgBr 2 + . A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin-orbit effects

On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born-Oppenheimer molecular dynamics density functional theory cluster studies

On the stability of the cuboid singlet (S2)4 supermolecule: benchmark ab initio studies

Ab initio study of the spectroscopy of AgBr: A CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings

On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

New Nonsymmetric P(OH)3 Species. Comparison with the C 3 Isomer and Themochemistry at the DFT, MP2, and CCSD(T) Levels of Theory

Potential Energy Surface of the C3H9 + Cations. Protonated Propane

New Nonsymmetric P(OH)3 Species. Comparison with the C3 Isomer and Themochemistry at the DFT, MP2, and CCSD(T) Levels of Theory

New Effective Potentials Extraction Method for the Interaction between Cations and Water

Periodic DFT Studies of AlPO-11: The Role of Hydration on Structural Properties

Mg(II) and Ca(II) Microsolvation by Ammonia: Born–Oppenheimer Molecular Dynamics Studies

Theoretical study of the activation of methane by photoexcited zinc atoms

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