1-16 of 16
Multipole expansion
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems

Thomas Noblet, Bertrand Busson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024704 (2024)
https://doi.org/10.1063/5.0187520
Published: January 2024
View article titled, Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems
Open the PDF for Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems in another window
Journal Articles

4D potential energy surface of NCCN–H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperatures

Apoorv Kushwaha, T. J. Dhilip Kumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074304 (2023)
https://doi.org/10.1063/5.0161335
Published: August 2023
View article titled, 4D potential energy surface of NCCN–H<sub>2</sub> collision: Rotational dynamics by <em>p-</em>H<sub>2</sub> and <em>o-</em>H<sub>2</sub> at interstellar temperatures
Open the PDF for 4D potential energy surface of NCCN–H<sub>2</sub> collision: Rotational dynamics by <em>p-</em>H<sub>2</sub> and <em>o-</em>H<sub>2</sub> at interstellar temperatures in another window
Includes: Supplementary data
Journal Articles

Applicability of multipole decomposition to plasmonic- and dielectric-lattice resonances

Aoxue Han, Jerome V. Moloney, Viktoriia E. Babicheva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114104 (2022)
https://doi.org/10.1063/5.0082005
Published: March 2022
View article titled, Applicability of multipole decomposition to plasmonic- and dielectric-lattice resonances
Open the PDF for Applicability of multipole decomposition to plasmonic- and dielectric-lattice resonances in another window
Journal Articles

Combining wavefunction frozen-density embedding with one-dimensional periodicity

Karin Fink, Sebastian Höfener
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104114 (2021)
https://doi.org/10.1063/5.0041501
Published: March 2021
View article titled, Combining wavefunction frozen-density embedding with one-dimensional periodicity
Open the PDF for Combining wavefunction frozen-density embedding with one-dimensional periodicity in another window
Includes: Supplementary data
Journal Articles

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Diptarka Hait, Yu Hsuan Liang, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074109 (2021)
https://doi.org/10.1063/5.0038694
Published: February 2021
View article titled, Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems
Open the PDF for Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems in another window
Includes: Supplementary data
Journal Articles

Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation

Ryo Urano, Wataru Shinoda, Noriyuki Yoshii, Susumu Okazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244115 (2020)
https://doi.org/10.1063/5.0007957
Published: June 2020
View article titled, Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation
Open the PDF for Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation in another window
Includes: Supplementary data
Journal Articles

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn, Trond Saue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184110 (2020)
https://doi.org/10.1063/5.0003103
Published: May 2020
View article titled, Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory
Open the PDF for Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory in another window
Journal Articles

Multipole-based distance-dependent screening of Coulomb integrals

Andreas Irmler, Fabian Pauly
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 084111 (2019)
https://doi.org/10.1063/1.5111054
Published: August 2019
View article titled, Multipole-based distance-dependent screening of Coulomb integrals
Open the PDF for Multipole-based distance-dependent screening of Coulomb integrals in another window
Journal Articles

From the molecular quadrupole moment of oxygen to the macroscopic quadrupolarizability of its liquid phase

Radomir I. Slavchov, Iglika M. Dimitrova, Angiras Menon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 064502 (2019)
https://doi.org/10.1063/1.5110675
Published: August 2019
View article titled, From the molecular quadrupole moment of oxygen to the macroscopic quadrupolarizability of its liquid phase
Open the PDF for From the molecular quadrupole moment of oxygen to the macroscopic quadrupolarizability of its liquid phase in another window
Includes: Supplementary data
Journal Articles

Quadrupolar mechanism for vibrational sum frequency generation at air/liquid interfaces: Theory and experiment

Korenobu Matsuzaki, Satoshi Nihonyanagi, Shoichi Yamaguchi, Takashi Nagata, Tahei Tahara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 064701 (2019)
https://doi.org/10.1063/1.5088192
Published: August 2019
View article titled, Quadrupolar mechanism for vibrational sum frequency generation at air/liquid interfaces: Theory and experiment
Open the PDF for Quadrupolar mechanism for vibrational sum frequency generation at air/liquid interfaces: Theory and experiment in another window
Includes: Supplementary data
Journal Articles

Anomalous multipole expansion: Charge regulation of patchy inhomogeneously charged spherical particles

Anže Lošdorfer Božič, Rudolf Podgornik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 163307 (2018)
https://doi.org/10.1063/1.5037044
Published: July 2018
View article titled, Anomalous multipole expansion: Charge regulation of patchy inhomogeneously charged spherical particles
Open the PDF for Anomalous multipole expansion: Charge regulation of patchy inhomogeneously charged spherical particles in another window
Journal Articles

Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

Hans-Joachim Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 201101 (2016)
https://doi.org/10.1063/1.4968595
Published: November 2016
View article titled, Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals
Open the PDF for Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals in another window
Includes: Supplementary data
Journal Articles

Periodic local MP2 method employing orbital specific virtuals

Denis Usvyat, Lorenzo Maschio, Martin Schütz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 102805 (2015)
https://doi.org/10.1063/1.4921301
Published: May 2015
View article titled, Periodic local MP2 method employing orbital specific virtuals
Open the PDF for Periodic local MP2 method employing orbital specific virtuals in another window
Includes: Supplementary data
Journal Articles

Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition

S. Reddig, H. Stark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 234902 (2013)
https://doi.org/10.1063/1.4809989
Published: June 2013
View article titled, Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition
Open the PDF for Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition in another window
Includes: Supplementary data
Journal Articles

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method

Mark A. Watson, Yuki Kurashige, Takahito Nakajima, Kimihiko Hirao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 054105 (2008)
https://doi.org/10.1063/1.2831914
Published: February 2008
View article titled, Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method
Open the PDF for Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method in another window
Journal Articles

Efficient implementation of the fast multipole method

Elias Rudberg, Paweł Sałek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 084106 (2006)
https://doi.org/10.1063/1.2244565
Published: August 2006
View article titled, Efficient implementation of the fast multipole method
Open the PDF for Efficient implementation of the fast multipole method in another window