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The Journal of Physical Chemistry Letters
|
June 23, 2022
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
Sebastian P Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2014
Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes
Ferran Acuña-Parés, Zoel Codolà, Miquel Costas, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 23, 2020
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Pau Besalú-Sala, Sebastian P Sitkiewicz, Pedro Salvador, et al.
The Journal of Chemical Physics
|
May 28, 2005
Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene
Josep M Luis, Miquel Torrent-Sucarrat, Miquel Solà, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 29, 2016
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Robert Zaleśny, Marc Garcia-Borràs, Robert W Góra, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
Robert Zaleśny, Robert W Góra, Justyna Kozłowska, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, et al.
Journal of Chemical Theory and Computation
|
March 2, 2023
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, et al.
The Journal of Organic Chemistry
|
February 11, 2025
Isoelectronic Push-Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 19, 2023
Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes
Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', et al.
Page
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Search research articles
Search
Showing results (101-110 of 210) with videos related to
Sort By:
Page
of 21
The Journal of Physical Chemistry Letters
|
June 23, 2022
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
Sebastian P Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2014
Unraveling the mechanism of water oxidation catalyzed by nonheme iron complexes
Ferran Acuña-Parés, Zoel Codolà, Miquel Costas, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 23, 2020
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Pau Besalú-Sala, Sebastian P Sitkiewicz, Pedro Salvador, et al.
The Journal of Chemical Physics
|
May 28, 2005
Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene
Josep M Luis, Miquel Torrent-Sucarrat, Miquel Solà, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 29, 2016
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Robert Zaleśny, Marc Garcia-Borràs, Robert W Góra, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
Robert Zaleśny, Robert W Góra, Justyna Kozłowska, et al.
Journal of Chemical Theory and Computation
|
November 22, 2015
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, et al.
Journal of Chemical Theory and Computation
|
March 2, 2023
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, et al.
The Journal of Organic Chemistry
|
February 11, 2025
Isoelectronic Push-Pull Fluorescent Difluoroborates: Halogen Bonding and Photophysical Properties
Alex Iglesias-Reguant, Izabela Barańska, Damian Plażuk, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 19, 2023
Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes
Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', et al.
Page
of 21