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Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation
Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation
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Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation

Chavez, Erik M. ; Bubin, Sergiy ; Adamowicz, Ludwik

Chemical physics letters, 2019-02, Vol.717, p.147-151 [Periódico revisado por pares]

Elsevier B.V

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Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]
Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]
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Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]

Iyengar, Srinivasan S ; Schlegel, H Bernhard ; Scuseria, Gustavo E ; Millam, John M ; Frisch, Michael J

The Journal of chemical physics, 2005-07, Vol.123 (2), p.27101; author reply 027102-27101; author reply 027102 [Periódico revisado por pares]

United States

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Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories' " [ J. Chem. Phys. 123 , 027101 ( 2005 ) ]
Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories' " [ J. Chem. Phys. 123 , 027101 ( 2005 ) ]
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Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories' " [ J. Chem. Phys. 123 , 027101 ( 2005 ) ]

Herbert, John M. ; Head-Gordon, Martin

The Journal of chemical physics, 2005-07, Vol.123 (2), p.027102-027102-2 [Periódico revisado por pares]

American Institute of Physics

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Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections
Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections
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Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections

Liévin, J. ; Demaison, J. ; Herman, M. ; Fayt, A. ; Puzzarini, C.

The Journal of chemical physics, 2011-02, Vol.134 (6), p.064119-064119-8 [Periódico revisado por pares]

United States: American Institute of Physics

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Aqueous Solvation of SmI2: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach
Aqueous Solvation of SmI2: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach
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Aqueous Solvation of SmI2: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

Ramı́rez-Solı́s, A ; Amaro-Estrada, J. I ; Hernández-Cobos, J ; Maron, L

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (11), p.2293-2297 [Periódico revisado por pares]

American Chemical Society

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Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
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Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Niklasson, Anders M N ; Cawkwell, Marc J

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164123-164123 [Periódico revisado por pares]

United States: American Institute of Physics

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Time-Dependent Properties of Liquid Water:  A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations
Time-Dependent Properties of Liquid Water:  A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations
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Time-Dependent Properties of Liquid Water:  A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations

Kuo, I-Feng W ; Mundy, Christopher J ; McGrath, Matthew J ; Siepmann, J. Ilja

Journal of chemical theory and computation, 2006-09, Vol.2 (5), p.1274-1281 [Periódico revisado por pares]

United States: American Chemical Society

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Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
Energy conserving, linear scaling Born-Oppenheimer molecular dynamics
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Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

Cawkwell, M J ; Niklasson, Anders M N

The Journal of chemical physics, 2012-10, Vol.137 (13), p.134105-134105 [Periódico revisado por pares]

United States

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9
Quantifying the breakdown of the Born―Oppenheimer approximation in surface chemistry
Quantifying the breakdown of the Born―Oppenheimer approximation in surface chemistry
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Quantifying the breakdown of the Born―Oppenheimer approximation in surface chemistry

RAHINOV, Igor ; COOPER, Russell ; MATSIEV, Daniel ; BARTELS, Christof ; AUERBACH, Daniel J ; WODTKE, Alec M

Physical chemistry chemical physics : PCCP, 2011-07, Vol.13 (28), p.12680-12692 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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Exclusion principle repulsion effects on the covalent bond beyond the Born-Oppenheimer approximation
Exclusion principle repulsion effects on the covalent bond beyond the Born-Oppenheimer approximation
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Exclusion principle repulsion effects on the covalent bond beyond the Born-Oppenheimer approximation

Sarsa, A ; Alcaraz-Pelegrina, J. M ; Le Sech, C

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (2), p.1411-1416 [Periódico revisado por pares]

England

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