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Journal Articles

Coupled cluster-inspired geminal wavefunctions

Pratiksha B. Gaikwad, Taewon D. Kim, M. Richer, Rugwed A. Lokhande, Gabriela Sánchez-Díaz, Peter A. Limacher, Paul W. Ayers, Ramón Alain Miranda-Quintana

J. Chem. Phys. 160, 144108 (2024)

https://doi.org/10.1063/5.0202035

Published: April 2024

View article titled, Coupled cluster-inspired geminal wavefunctions

Includes: Supplementary data

Journal Articles

Structures and bonding characteristics of KCl(H₂O)_n clusters with n = 1–10 based on density functional theory

Ying Shi, Mengxu Li, Nan Jia, Ruili Shi, Yan Su

J. Chem. Phys. 160, 114316 (2024)

https://doi.org/10.1063/5.0194237

Published: March 2024

View article titled, Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory

Includes: Supplementary data

Journal Articles

Gradual weakening down to complete disappearance of the velocity correlated cluster emission effect in keV collisions of C₆₀ with light metallic targets: Microscopic insights via molecular dynamics simulations

V. Bernstein, A. Bekkerman, E. Kolodney

J. Chem. Phys. 160, 054705 (2024)

https://doi.org/10.1063/5.0180649

Published: February 2024

View article titled, Gradual weakening down to complete disappearance of the velocity correlated cluster emission effect in keV collisions of C60 with light metallic targets: Microscopic insights via molecular dynamics simulations

Journal Articles

NMR spectroscopy of a ¹⁸O-labeled rhodium paddlewheel complex: Isotope shifts, ¹⁰³Rh–¹⁰³Rh spin–spin coupling, and ¹⁰³Rh singlet NMR

Harry Harbor-Collins, Mohamed Sabba, Christian Bengs, Gamal Moustafa, Markus Leutzsch, Malcolm H. Levitt

J. Chem. Phys. 160, 014305 (2024)

https://doi.org/10.1063/5.0182233

Published: January 2024

View article titled, NMR spectroscopy of a 18O-labeled rhodium paddlewheel complex: Isotope shifts, 103Rh–103Rh spin–spin coupling, and 103Rh singlet NMR

Includes: Supplementary data

Journal Articles

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing Cheng, Toon Verstraelen

J. Chem. Phys. 159, 094111 (2023)

https://doi.org/10.1063/5.0163842

Published: September 2023

View article titled, The significance of fluctuating charges for molecular polarizability and dispersion coefficients

Includes: Supplementary data

Journal Articles

A geminal theory based on the generalized electron pairing

Kaho Nakatani, Hirofumi Sato

J. Chem. Phys. 158, 211104 (2023)

https://doi.org/10.1063/5.0152555

Published: June 2023

View article titled, A geminal theory based on the generalized electron pairing

Journal Articles

Diffusion within pores fully revealed by magnetic resonance

Evren Özarslan, Cem Yolcu, Alfredo Ordinola, Deneb Boito, Tom Dela Haije, Mathias Højgaard Jensen, Magnus Herberthson

J. Chem. Phys. 158, 161102 (2023)

https://doi.org/10.1063/5.0146304

Published: April 2023

View article titled, Diffusion within pores fully revealed by magnetic resonance

Includes: Supplementary data

Journal Articles

Effects of the ¹⁰B/¹¹B isotopic substitution on shear relaxation in supercooled B₂O₃ liquid: A validation of the elastic model of viscous flow

Jacob M. Lovi, Sabyasachi Sen

J. Chem. Phys. 158, 141103 (2023)

https://doi.org/10.1063/5.0147333

Published: April 2023

View article titled, Effects of the 10B/11B isotopic substitution on shear relaxation in supercooled B2O3 liquid: A validation of the elastic model of viscous flow

Includes: Supplementary data

Journal Articles

Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses

Yuxuan Chen, Shidong Feng, Xiaoqian Lu, Shaopeng Pan, Chaoqun Xia, Li-Min Wang

J. Chem. Phys. 158, 134511 (2023)

https://doi.org/10.1063/5.0146108

Published: April 2023

View article titled, Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses

Journal Articles

Spectra of CO₂-Rg₂ and CO₂-Rg-He trimers (Rg = Ne, Ar, Kr, and Xe): Intermolecular CO₂ rock, vibrational shifts and three-body effects

A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi

J. Chem. Phys. 157, 204303 (2022)

https://doi.org/10.1063/5.0128133

Published: November 2022

View article titled, Spectra of CO2-Rg2 and CO2-Rg-He trimers (Rg = Ne, Ar, Kr, and Xe): Intermolecular CO2 rock, vibrational shifts and three-body effects

Includes: Supplementary data

Journal Articles

Pivot invariance of multiconfiguration perturbation theory via frame vectors

Á. Szabados, Á. Margócsy, P. R. Surján

J. Chem. Phys. 157, 174118 (2022)

https://doi.org/10.1063/5.0112563

Published: November 2022

View article titled, Pivot invariance of multiconfiguration perturbation theory via frame vectors

Includes: Supplementary data

Journal Articles

Density matrices of seniority-zero geminal wavefunctions

Jean-David Moisset, Charles-Émile Fecteau, Paul A. Johnson

J. Chem. Phys. 156, 214110 (2022)

https://doi.org/10.1063/5.0088602

Published: June 2022

View article titled, Density matrices of seniority-zero geminal wavefunctions

Journal Articles

CH₄, an ab initio story of an archetypal species

Apostolos Kalemos

J. Chem. Phys. 156, 214303 (2022)

https://doi.org/10.1063/5.0088788

Published: June 2022

View article titled, CH4, an ab initio story of an archetypal species

Journal Articles

How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?

Yongji Guan, Ryan Clark, Frederik Philippi, Xiaoping Zhang, Tom Welton

J. Chem. Phys. 156, 204312 (2022)

https://doi.org/10.1063/5.0091322

Published: May 2022

View article titled, How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?

Includes: Supplementary data

Journal Articles

Unified theory of atom-centered representations and message-passing machine-learning schemes

Jigyasa Nigam, Sergey Pozdnyakov, Guillaume Fraux, Michele Ceriotti

J. Chem. Phys. 156, 204115 (2022)

https://doi.org/10.1063/5.0087042

Published: May 2022

View article titled, Unified theory of atom-centered representations and message-passing machine-learning schemes

Includes: Supplementary data

Journal Articles

The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory

Moneesha Ravi, Young choon Park, Ajith Perera, Rodney J. Bartlett

J. Chem. Phys. 156, 201102 (2022)

https://doi.org/10.1063/5.0091715

Published: May 2022

View article titled, The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory

Includes: Supplementary data

Journal Articles

Stereoinversion of tetrahedral p-block element hydrides

Lukas M. Sigmund, Christopher Ehlert, Ganna Gryn’ova, Lutz Greb

J. Chem. Phys. 156, 194113 (2022)

https://doi.org/10.1063/5.0090267

Published: May 2022

View article titled, Stereoinversion of tetrahedral p-block element hydrides

Includes: Supplementary data

Journal Articles

Constrained iterative Hirshfeld charges: A variational approach

Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W. Ayers, Farnaz Heidar-Zadeh

J. Chem. Phys. 156, 194109 (2022)

https://doi.org/10.1063/5.0089466

Published: May 2022

View article titled, Constrained iterative Hirshfeld charges: A variational approach

Includes: Supplementary data

Journal Articles

Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field

Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, Paul A. Johnson

J. Chem. Phys. 156, 194103 (2022)

https://doi.org/10.1063/5.0091338

Published: May 2022

View article titled, Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field

Journal Articles

The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors

Benjamin A. Jackson, Evangelos Miliordos

J. Chem. Phys. 156, 194302 (2022)

https://doi.org/10.1063/5.0089815

Published: May 2022

View article titled, The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors

Includes: Supplementary data

NARROW

Topics

Coupled cluster-inspired geminal wavefunctions

Structures and bonding characteristics of KCl(H₂O)_n clusters with n = 1–10 based on density functional theory

Gradual weakening down to complete disappearance of the velocity correlated cluster emission effect in keV collisions of C₆₀ with light metallic targets: Microscopic insights via molecular dynamics simulations

NMR spectroscopy of a ¹⁸O-labeled rhodium paddlewheel complex: Isotope shifts, ¹⁰³Rh–¹⁰³Rh spin–spin coupling, and ¹⁰³Rh singlet NMR

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

A geminal theory based on the generalized electron pairing

Diffusion within pores fully revealed by magnetic resonance

Effects of the ¹⁰B/¹¹B isotopic substitution on shear relaxation in supercooled B₂O₃ liquid: A validation of the elastic model of viscous flow

Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses

Spectra of CO₂-Rg₂ and CO₂-Rg-He trimers (Rg = Ne, Ar, Kr, and Xe): Intermolecular CO₂ rock, vibrational shifts and three-body effects

Pivot invariance of multiconfiguration perturbation theory via frame vectors

Density matrices of seniority-zero geminal wavefunctions

CH₄, an ab initio story of an archetypal species

How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?

Unified theory of atom-centered representations and message-passing machine-learning schemes

The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory

Stereoinversion of tetrahedral p-block element hydrides

Constrained iterative Hirshfeld charges: A variational approach

Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field

The nature of supermolecular bonds: Investigating hydrocarbon linked beryllium solvated electron precursors

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