Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 413

Sort by

Sort Order Select

Journal Articles

The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Gianmarco Munaò, Franz Saija, Giuseppe Cassone

J. Chem. Phys. 161, 094503 (2024)

https://doi.org/10.1063/5.0220328

Published: September 2024

View article titled, The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Journal Articles

Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Fangya Li, Ying Wang, Jianyu Zhang

J. Chem. Phys. 159, 124103 (2023)

https://doi.org/10.1063/5.0169285

Published: September 2023

View article titled, Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Includes: Supplementary data

Journal Articles

Molecular dynamics simulation to reveal the transport mechanism of LiPF₆ in ethylene carbonate + dimethylcarbonate binary solvent

Tetsu Kiyobayashi, Satoshi Uchida, Hiroyuki Ozaki, Kenji Kiyohara

J. Chem. Phys. 159, 074501 (2023)

https://doi.org/10.1063/5.0164099

Published: August 2023

View article titled, Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate + dimethylcarbonate binary solvent

Includes: Supplementary data

Journal Articles

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 158, 164308 (2023)

https://doi.org/10.1063/5.0139728

Published: April 2023

View article titled, Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Includes: Supplementary data

Journal Articles

The nature of the chemical bond

Thom H. Dunning, Jr., Mark S. Gordon, Sotiris S. Xantheas

J. Chem. Phys. 158, 130401 (2023)

https://doi.org/10.1063/5.0148500

Published: April 2023

View article titled, The nature of the chemical bond

Journal Articles

Influence of pressure-induced formation of dihydrogen bonds on lattice parameters, volume, and vibrational modes of ammonia borane

Satoshi Nakano, Hiroshi Fujihisa, Hiroshi Yamawaki, Takumi Kikegawa

J. Chem. Phys. 157, 234702 (2022)

https://doi.org/10.1063/5.0128003

Published: December 2022

View article titled, Influence of pressure-induced formation of dihydrogen bonds on lattice parameters, volume, and vibrational modes of ammonia borane

Includes: Supplementary data

Journal Articles

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Włodzimierz Makulski, Juan J. Aucar, Gustavo A. Aucar

J. Chem. Phys. 157, 084306 (2022)

https://doi.org/10.1063/5.0096523

Published: August 2022

View article titled, Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

Journal Articles

Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Luke D. Gibson, Jim Pfaendtner, Christopher J. Mundy

J. Chem. Phys. 155, 204703 (2021)

https://doi.org/10.1063/5.0067687

Published: November 2021

View article titled, Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Journal Articles

Anharmonic vibrational frequencies of ammonia borane (BH₃NH₃)

Brent R. Westbrook, E. Michael Valencia, Spencer C. Rushing, Gregory S. Tschumper, Ryan C. Fortenberry

J. Chem. Phys. 154, 041104 (2021)

https://doi.org/10.1063/5.0040050

Published: January 2021

View article titled, Anharmonic vibrational frequencies of ammonia borane (BH3NH3)

Includes: Supplementary data

Journal Articles

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Denis Saric, Maximilian Kohns, Jadran Vrabec

J. Chem. Phys. 152, 164502 (2020)

https://doi.org/10.1063/1.5144991

Published: April 2020

View article titled, Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Includes: Supplementary data

Journal Articles

Extending and assessing composite electronic structure methods to the solid state

L. Doná, J. G. Brandenburg, B. Civalleri

J. Chem. Phys. 151, 121101 (2019)

https://doi.org/10.1063/1.5123627

Published: September 2019

View article titled, Extending and assessing composite electronic structure methods to the solid state

Includes: Supplementary data

Journal Articles

Ionic conductivity of molten alkali-metal carbonates A₂CO₃ (A = Li, Na, K, Rb, and Cs) and binary mixtures (Li_1−xCs_x)₂CO₃ and (Li_1−xK_x)₂CO₃: A molecular dynamics simulation

Tetsu Kiyobayashi, Toshikatsu Kojima, Hiroyuki Ozaki, Kenji Kiyohara

J. Chem. Phys. 151, 074503 (2019)

https://doi.org/10.1063/1.5109912

Published: August 2019

View article titled, Ionic conductivity of molten alkali-metal carbonates A2CO3 (A = Li, Na, K, Rb, and Cs) and binary mixtures (Li1−xCsx)2CO3 and (Li1−xKx)2CO3: A molecular dynamics simulation

Includes: Supplementary data

Journal Articles

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

Kota Murakami, Yuta Tanaka, Sasuga Hayashi, Ryuya Sakai, Yudai Hisai, Yuta Mizutani, Atsushi Ishikawa, Takuma Higo, Shuhei Ogo, Jeong Gil Seo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine

J. Chem. Phys. 151, 064708 (2019)

https://doi.org/10.1063/1.5111920

Published: August 2019

View article titled, Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

Includes: Supplementary data

Journal Articles

The origin of the conductivity maximum in molten salts. III. Zinc halides

Nikhil P. Aravindakshan, Keith E. Johnson, Allan L. L. East

J. Chem. Phys. 151, 034507 (2019)

https://doi.org/10.1063/1.5109138

Published: July 2019

View article titled, The origin of the conductivity maximum in molten salts. III. Zinc halides

Journal Articles

The v₂ = 1, 2 and v₄ = 1 bending states of ¹⁵NH₃ and their analysis at experimental accuracy

E. Canè, G. Di Lonardo, L. Fusina, F. Tamassia, A. Predoi-Cross

J. Chem. Phys. 150, 194301 (2019)

https://doi.org/10.1063/1.5088751

Published: May 2019

View article titled, The v2 = 1, 2 and v4 = 1 bending states of 15NH3 and their analysis at experimental accuracy

Includes: Supplementary data

Journal Articles

An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates

Xiaoliu Zhang, Daniel G. Kuroda

J. Chem. Phys. 150, 184501 (2019)

https://doi.org/10.1063/1.5088820

Published: May 2019

View article titled, An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates

Includes: Supplementary data

Journal Articles

A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

Thorsten L. Teuteberg, Marco Eckhoff, Ricardo A. Mata

J. Chem. Phys. 150, 154118 (2019)

https://doi.org/10.1063/1.5080427

Published: April 2019

View article titled, A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

Includes: Supplementary data

Journal Articles

The counterdiffusion of HCl and NH₃: An experimental and modeling analysis of topochemistry, diffusion, reaction, and phase transitions

Stephen Thompson, Patrick D. Shipman, Stephen P. Shipman, Todd J. Zurlinden

J. Chem. Phys. 150, 154306 (2019)

https://doi.org/10.1063/1.5083927

Published: April 2019

View article titled, The counterdiffusion of HCl and NH3: An experimental and modeling analysis of topochemistry, diffusion, reaction, and phase transitions

Journal Articles

A chalcogen-bonded complex H₃N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Eva Gougoula, Chris Medcraft, Ibon Alkorta, Nicholas R. Walker, Anthony C. Legon

J. Chem. Phys. 150, 084307 (2019)

https://doi.org/10.1063/1.5085281

Published: February 2019

View article titled, A chalcogen-bonded complex H3N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Includes: Supplementary data

Journal Articles

Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study

Bingbing Zhang, Qian-Rui Huang, Shukang Jiang, Li-Wei Chen, Po-Jen Hsu, Chong Wang, Ce Hao, Xiangtao Kong, Dongxu Dai, Xueming Yang, Jer-Lai Kuo, Ling Jiang

J. Chem. Phys. 150, 064317 (2019)

https://doi.org/10.1063/1.5086095

Published: February 2019

View article titled, Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study

Includes: Supplementary data

NARROW

Topics

The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Molecular dynamics simulation to reveal the transport mechanism of LiPF₆ in ethylene carbonate + dimethylcarbonate binary solvent

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

The nature of the chemical bond

Influence of pressure-induced formation of dihydrogen bonds on lattice parameters, volume, and vibrational modes of ammonia borane

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Anharmonic vibrational frequencies of ammonia borane (BH₃NH₃)

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Extending and assessing composite electronic structure methods to the solid state

Ionic conductivity of molten alkali-metal carbonates A₂CO₃ (A = Li, Na, K, Rb, and Cs) and binary mixtures (Li_1−xCs_x)₂CO₃ and (Li_1−xK_x)₂CO₃: A molecular dynamics simulation

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

The origin of the conductivity maximum in molten salts. III. Zinc halides

The v₂ = 1, 2 and v₄ = 1 bending states of ¹⁵NH₃ and their analysis at experimental accuracy

An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates

A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions

The counterdiffusion of HCl and NH₃: An experimental and modeling analysis of topochemistry, diffusion, reaction, and phase transitions

A chalcogen-bonded complex H₃N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only