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The Journal of Physical Chemistry. A
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May 19, 2025
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
Andreas Hansen, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
December 22, 2022
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes
Andreas Hesselmann, Hans-Joachim Werner, Peter J Knowles
Journal of Chemical Theory and Computation
|
December 1, 2015
High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene
Róbert Izsák, Milán Szőri, Peter J Knowles, et al.
The Journal of Chemical Physics
|
June 1, 2022
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
Marta L Vidal, Frederick R Manby, Peter J Knowles
The Journal of Chemical Physics
|
February 24, 2020
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
David A Kreplin, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
May 24, 2019
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
David A Kreplin, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
October 2, 2020
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
Marat Sibaev, Iakov Polyak, Frederick R Manby, et al.
The Journal of Chemical Physics
|
February 3, 2019
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
Iakov Polyak, Gareth W Richings, Scott Habershon, et al.
Journal of Chemical Theory and Computation
|
November 5, 2025
Band Structure from the Reduced Density-Matrix Functional Theory: Application to Si and Diamond
Marinela Irimia, Yu Wang, Yifan Fei, et al.
The Journal of Chemical Physics
|
August 3, 2017
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
So Hirata, Alexander E Doran, Peter J Knowles, et al.
Page
of 4
Search research articles
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Showing results (11-20 of 34) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
May 19, 2025
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
Andreas Hansen, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
December 22, 2022
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes
Andreas Hesselmann, Hans-Joachim Werner, Peter J Knowles
Journal of Chemical Theory and Computation
|
December 1, 2015
High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene
Róbert Izsák, Milán Szőri, Peter J Knowles, et al.
The Journal of Chemical Physics
|
June 1, 2022
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
Marta L Vidal, Frederick R Manby, Peter J Knowles
The Journal of Chemical Physics
|
February 24, 2020
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
David A Kreplin, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
May 24, 2019
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
David A Kreplin, Peter J Knowles, Hans-Joachim Werner
The Journal of Chemical Physics
|
October 2, 2020
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
Marat Sibaev, Iakov Polyak, Frederick R Manby, et al.
The Journal of Chemical Physics
|
February 3, 2019
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
Iakov Polyak, Gareth W Richings, Scott Habershon, et al.
Journal of Chemical Theory and Computation
|
November 5, 2025
Band Structure from the Reduced Density-Matrix Functional Theory: Application to Si and Diamond
Marinela Irimia, Yu Wang, Yifan Fei, et al.
The Journal of Chemical Physics
|
August 3, 2017
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
So Hirata, Alexander E Doran, Peter J Knowles, et al.
Page
of 4