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Journal Articles

Reactions dynamics for X + H₂ insertion reactions (X = C(¹D), N(²D), O(¹D), S(¹D)) with Cayley propagator ring-polymer molecular dynamics

Wenbin Jiang, Yuhao Chen, Yongle Li

J. Chem. Phys. 160, 234107 (2024)

https://doi.org/10.1063/5.0209143

Published: June 2024

View article titled, Reactions dynamics for X + H2 insertion reactions (X = C(1D), N(2D), O(1D), S(1D)) with Cayley propagator ring-polymer molecular dynamics

Journal Articles

Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis

Rodrigo P. Carvalho, Cleber F. N. Marchiori, Daniel Brandell, C. Moyses Araujo

J. Chem. Phys. 157, 181101 (2022)

https://doi.org/10.1063/5.0119904

Published: November 2022

View article titled, Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis

Includes: Supplementary data

Journal Articles

Electrochemical proton insertion modulates the hydrogen evolution reaction on tungsten oxides

Michael A. Spencer, Jenelle Fortunato, Veronica Augustyn

J. Chem. Phys. 156, 064704 (2022)

https://doi.org/10.1063/5.0082459

Published: February 2022

View article titled, Electrochemical proton insertion modulates the hydrogen evolution reaction on tungsten oxides

Includes: Supplementary data

Journal Articles

Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Anders Brakestad, Peter Wind, Stig Rune Jensen, Luca Frediani, Kathrin Helen Hopmann

J. Chem. Phys. 154, 214302 (2021)

https://doi.org/10.1063/5.0046023

Published: June 2021

View article titled, Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Includes: Supplementary data

Journal Articles

Signature of shape resonances on the differential cross sections of the S(¹D)+H₂ reaction

P. G. Jambrina, Manuel Lara, F. J. Aoiz

J. Chem. Phys. 154, 124304 (2021)

https://doi.org/10.1063/5.0042967

Published: March 2021

View article titled, Signature of shape resonances on the differential cross sections of the S(1D)+H2 reaction

Includes: Supplementary data

Journal Articles

Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO₂ pouch cell under − 20 ○ C

Hieu Quang Pham, Gyeong Jun Chung, Jisoo Han, Eui-Hyung Hwang, Young-Gil Kwon, Seung-Wan Song

J. Chem. Phys. 152, 094709 (2020)

https://doi.org/10.1063/1.5144280

Published: March 2020

View article titled, Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO2 pouch cell under − 20 ○ C

Journal Articles

Potential energy surfaces of the electronic states of Li₂F and Li₂F⁻

Somnath Bhowmick, Denis Hagebaum-Reignier, Gwang-Hi Jeung

J. Chem. Phys. 145, 034306 (2016)

https://doi.org/10.1063/1.4958829

Published: July 2016

View article titled, Potential energy surfaces of the electronic states of Li2F and Li2F−

Includes: Supplementary data

Journal Articles

Growth of metalloid aluminum clusters on graphene vacancies

Sufian Alnemrat, Dennis H. Mayo, Samantha DeCarlo, Joseph P. Hooper

J. Chem. Phys. 144, 024703 (2016)

https://doi.org/10.1063/1.4939594

Published: January 2016

View article titled, Growth of metalloid aluminum clusters on graphene vacancies

Includes: Supplementary data

Journal Articles

A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

Trong-Nghia Nguyen, Raghunath Putikam, M. C. Lin

J. Chem. Phys. 142, 124312 (2015)

https://doi.org/10.1063/1.4914987

Published: March 2015

View article titled, A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

Includes: Supplementary data

Journal Articles

Communication: Improved pair approximations in local coupled-cluster methods

Max Schwilk, Denis Usvyat, Hans-Joachim Werner

J. Chem. Phys. 142, 121102 (2015)

https://doi.org/10.1063/1.4916316

Published: March 2015

View article titled, Communication: Improved pair approximations in local coupled-cluster methods

Includes: Supplementary data

Journal Articles

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

David W. Small, Eric J. Sundstrom, Martin Head-Gordon

J. Chem. Phys. 142, 024104 (2015)

https://doi.org/10.1063/1.4905120

Published: January 2015

View article titled, Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Includes: Supplementary data

Journal Articles

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H₂) → HX + H(X = C(¹D), S(¹D))

Yury V. Suleimanov, Wendi J. Kong, Hua Guo, William H. Green

J. Chem. Phys. 141, 244103 (2014)

https://doi.org/10.1063/1.4904080

Published: December 2014

View article titled, Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))

Journal Articles

Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters

Sufian Alnemrat, Joseph P. Hooper

J. Chem. Phys. 141, 144304 (2014)

https://doi.org/10.1063/1.4897256

Published: October 2014

View article titled, Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters

Journal Articles

Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán, Gustavo E. Scuseria

J. Chem. Phys. 139, 224110 (2013)

https://doi.org/10.1063/1.4840097

Published: December 2013

View article titled, Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

Journal Articles

Quantum reaction dynamics of the C(¹D) + H₂(D₂) → CH(D) + H(D) on a new potential energy surface

Zhaopeng Sun (孙兆鹏), Chunfang Zhang (张春芳), Shiying Lin (林世鹰), Yujun Zheng (郑雨军), Qingtian Meng (孟庆田), Wensheng Bian (边文生)

J. Chem. Phys. 139, 014306 (2013)

https://doi.org/10.1063/1.4811844

Published: July 2013

View article titled, Quantum reaction dynamics of the C(1D) + H2(D2) → CH(D) + H(D) on a new potential energy surface

Journal Articles

Imaging the O(¹D) + CD₄ → OD + CD₃ reaction dynamics: Probing vibrationally and rotationally excited CD₃ products

Quan Shuai (帅全), Huilin Pan (潘慧琳), Jiayue Yang (杨家岳), Dong Zhang (张冬), Bo Jiang (姜波), Dongxu Dai (戴东旭), Xueming Yang (杨学明)

J. Chem. Phys. 137, 224301 (2012)

https://doi.org/10.1063/1.4767397

Published: December 2012

View article titled, Imaging the O(1D) + CD4 → OD + CD3 reaction dynamics: Probing vibrationally and rotationally excited CD3 products

Includes: Supplementary data

Journal Articles

Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications

Sanghamitra Das, Shubhrodeep Pathak, Dipayan Datta, Debashis Mukherjee

J. Chem. Phys. 136, 164104 (2012)

https://doi.org/10.1063/1.3703312

Published: April 2012

View article titled, Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications

Journal Articles

Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better

Francesco A. Evangelista

J. Chem. Phys. 134, 224102 (2011)

https://doi.org/10.1063/1.3598471

Published: June 2011

View article titled, Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better

Includes: Supplementary data

Journal Articles

Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

Wojciech Skomorowski, Filip Pawłowski, Tatiana Korona, Robert Moszynski, Piotr S. Żuchowski, Jeremy M. Hutson

J. Chem. Phys. 134, 114109 (2011)

https://doi.org/10.1063/1.3563613

Published: March 2011

View article titled, Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

Journal Articles

An orbital-invariant internally contracted multireference coupled cluster approach

Francesco A. Evangelista, Jürgen Gauss

J. Chem. Phys. 134, 114102 (2011)

https://doi.org/10.1063/1.3559149

Published: March 2011

View article titled, An orbital-invariant internally contracted multireference coupled cluster approach

Includes: Supplementary data

NARROW

Topics

Reactions dynamics for X + H₂ insertion reactions (X = C(¹D), N(²D), O(¹D), S(¹D)) with Cayley propagator ring-polymer molecular dynamics

Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis

Electrochemical proton insertion modulates the hydrogen evolution reaction on tungsten oxides

Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors

Signature of shape resonances on the differential cross sections of the S(¹D)+H₂ reaction

Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO₂ pouch cell under − 20 ○ C

Potential energy surfaces of the electronic states of Li₂F and Li₂F⁻

Growth of metalloid aluminum clusters on graphene vacancies

A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

Communication: Improved pair approximations in local coupled-cluster methods

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H₂) → HX + H(X = C(¹D), S(¹D))

Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters

Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations

Quantum reaction dynamics of the C(¹D) + H₂(D₂) → CH(D) + H(D) on a new potential energy surface

Imaging the O(¹D) + CD₄ → OD + CD₃ reaction dynamics: Probing vibrationally and rotationally excited CD₃ products

Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications

Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better

Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

An orbital-invariant internally contracted multireference coupled cluster approach

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