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Journal of Chemical Theory and Computation
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November 25, 2015
Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach
Angelo Giussani, Manuela Merchán, Daniel Roca-Sanjuán, et al.
Journal of the American Chemical Society
|
April 11, 2009
Theoretical study of the chemiluminescent decomposition of dioxetanone
Fengyi Liu, Yajun Liu, Luca De Vico, et al.
Journal of Chemical Theory and Computation
|
July 25, 2022
Regularized CASPT2: an Intruder-State-Free Approach
Stefano Battaglia, Lina Fransén, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 30, 2015
Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane
Pooria Farahani, Marcus Lundberg, Roland Lindh, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Revisiting the Nonadiabatic Process in 1,2-Dioxetane
Pooria Farahani, Daniel Roca-Sanjuán, Felipe Zapata, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.
The Journal of Physical Chemistry. A
|
June 22, 2007
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U)
Björn O Roos, Roland Lindh, Han-Gook Cho, et al.
The Journal of Chemical Physics
|
August 3, 2015
Analytical gradients of the state-average complete active space self-consistent field method with density fitting
Mickaël G Delcey, Thomas Bondo Pedersen, Francesco Aquilante, et al.
The Journal of Chemical Physics
|
July 21, 2004
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations
Martin Schütz, Hans-Joachim Werner, Roland Lindh, et al.
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of 12
Search research articles
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Showing results (31-40 of 114) with videos related to
Sort By:
Page
of 12
Journal of Chemical Theory and Computation
|
November 25, 2015
Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach
Angelo Giussani, Manuela Merchán, Daniel Roca-Sanjuán, et al.
Journal of the American Chemical Society
|
April 11, 2009
Theoretical study of the chemiluminescent decomposition of dioxetanone
Fengyi Liu, Yajun Liu, Luca De Vico, et al.
Journal of Chemical Theory and Computation
|
July 25, 2022
Regularized CASPT2: an Intruder-State-Free Approach
Stefano Battaglia, Lina Fransén, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 30, 2015
Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane
Pooria Farahani, Marcus Lundberg, Roland Lindh, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Revisiting the Nonadiabatic Process in 1,2-Dioxetane
Pooria Farahani, Daniel Roca-Sanjuán, Felipe Zapata, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
Jonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.
The Journal of Physical Chemistry. A
|
June 22, 2007
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U)
Björn O Roos, Roland Lindh, Han-Gook Cho, et al.
The Journal of Chemical Physics
|
August 3, 2015
Analytical gradients of the state-average complete active space self-consistent field method with density fitting
Mickaël G Delcey, Thomas Bondo Pedersen, Francesco Aquilante, et al.
The Journal of Chemical Physics
|
July 21, 2004
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations
Martin Schütz, Hans-Joachim Werner, Roland Lindh, et al.
Page
of 12