Chemical Physics

The international scientific journal Chemical Physics welcomes experimental and theoretical papers in the molecular, biological and materials sciences.

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Additional research articles see Current Chemistry Research Articles. Magazines with similar content (chemical physics):

 - ChemPhysChem.

 - Faraday Discussions.

 - Journal of Chemical Physics.

 - Journal of Physical Chemistry.

 - Physical Chemistry Chemical Physics PCCP.

TD-carbon: A new face-centered cubic carbon allotrope

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Yu Cao, Chao Zhang, Xian-Yong Ding, Hua-Jin Hu, Chengling Pan, Feng-Shou Zhang

Spin-orbit coupling effect on pressure-induced phase transitions, magnetic, and electronic properties in YFeO₃: A first-principles study

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Zhang-Yao Xing, Xiao-Yu Kuang, Ai-Jie Mao, Hao Tian, Miao Yu, Yingqi Cui, Jia-Si Qiu

Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Nicoleta Cazacu, Aurel I. Popescu, Claudia G. Chilom

An interpretable hybrid Machine learning prediction of dielectric constant of alkali halide crystals

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Jiandong Deng, Guozhu Jia

Phase transition in an 1D interacting dimers: An exact and simulational study

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): L.S. Ferreira, L.N. Jorge, Minos A. Neto, A.A. Caparica

The effects and mechanism of the magnetic field on the hydrogen abstraction reaction of benzophenone and isopropanol

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Ning Dai, Zhipeng Cai, Xu Zhang, Kejian Li

Investigation of [CHCl₃-CH₃OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Dhritabrata Pal, Amrita Chakraborty, Shamik Chakraborty

Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Alexander Y. Galashev, Ksenia A. Ivanichkina

Analytical treatment of the structure for systems interacting via core-softened potentials

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Jean-Louis Bretonnet, Jean-Marc Bomont

A novel ligand swing-mediated active site coordination change of human apurinic/apyrimidinic endonuclease 1: A potential cytotoxic mechanism of nickel ion in the base excision repair

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Zhixiang Wu, Huaichuan Duan, Yan Cheng, Du Guo, Lianxin Peng, Yichen Hu, Jianping Hu, Ting Luo

The multi-configurational time-dependent Hartree approach in optimized second quantization: Thermal ensembles and statistical sampling

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Thomas Weike, Uwe Manthe

A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Xin Cheng, Ya-Ling Ye, Li Zhang, Kai-Wen Zheng, Xiang-Hui Li, Wei-Ming Sun

Effects of van der Waals interaction on the adsorption of H₂ on MoS₂ monolayers and nanoribbons

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): R. Bertel, M.E. Mora-Ramos, J.D. Correa

First-principles calculations of molecular adsorption on the surface of two-dimensional BCOH

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Xing Hong Cai, Qiang Yang, Qun Hui, Min Wang

Structure of PtRu/Ru(0 0 0 1) and AgPd/Pd(1 1 1) surface alloys: A kinetic Monte Carlo study

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): David Mahlberg, Sung Sakong, Axel Groß

Defect modulated electronic structure and magnetism in the 1T′ phase of Janus MoSSe

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Jia-Wen Li, Sha-Sha Ke, Hong-Xiang Deng, Xu Sun, Yong Guo, Hai-Feng Lü

Adsorption and decomposition of <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si14.svg" class="math"><mrow><msub><mi mathvariant="bold">H</mi><mn>2</mn></msub><mi mathvariant="bold">S</mi></mrow></math> on <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si15.svg" class="math"><mrow><msub><mi mathvariant="bold">C</mi><mn>2</mn></msub><mi mathvariant="bold">N</mi></mrow></math> sheet with embedded manganese atom: First-principles calculations

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Thong Leng Lim

Tuning the electronic and optical properties of two-dimensional hydrogenated c-BN nanosheets by Be and C dopants and vacancy defects

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Jia Li, Yonghui Du, Miao Zhang, Jian Zhang, Jiajia Mu, Lili Gao, Chao Zhang, Xing Dai, Yibo Ma

Manipulating the dynamics of a Fermi resonance with light. A direct optimal control theory approach

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Alejandro R. Ramos Ramos, Oliver Kühn

Effect of single and double methylation on the position of the <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si12.svg" class="math"><mrow><msup><mrow><mi>π</mi></mrow><mrow><mo>∗</mo></mrow></msup></mrow></math> shape resonance of formamide and acetamide

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Murilo O. Silva, Giseli M. Moreira, Márcio H.F. Bettega, Sergio d’Almeida Sanchez

Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations: Implications for Saturn and Jupiter planets

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Mustapha Zidane, El Mehdi Salmani, Arnab Majumdar, Meryem Elmoulat, Mustapha Bghour, A. Labrag, Hamid Ez-Zahraouy, Abdelilah Benyoussef, Rajeev Ahuja

A comparative study of the structural, electronic, vibrational, dielectric and elastic properties of the two phases CaAgBi through first-principles calculations

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Wen-Xuan Xu, Li Deng, Zhao Wang, Jing Chang, Cai Cheng

Reactions of OH and OD radicals with ethanethiol and diethylsulfide: Branching ratio and vibrational energy disposal for the product water molecules

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Nadezhda I. Butkovskaya, Donald W. Setser

O₂ on Ag(110): A puzzle for exchange-correlation functionals

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi

Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(1&nbsp;1&nbsp;1)

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ce Hu, Qidong Lin, Hua Guo, Bin Jiang

Graphical abstract TOC

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s):

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Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s):

First principle molecular dynamics of hydroxyl radical induced oxidation of guanine and 2′-deoxyguanosine 5′-monophosphate in a cluster of water molecules

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Laure Lespade, Sylvie Bercion

Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Wei Zhao, Qikun Li, Chengming Jiang, Sheng Bi, Jinhui Song

Oxidation reactions of carbaryl in aqueous solutions

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Sreekanth R. Nair, Sunil Paul M. Menacherry, S. Renjith, T.K. Manojkumar, Usha K. Aravind, Charuvila T. Aravindakumar

Kinetics and thermodynamics of silicon carbide physical vapor transport reactions: A quantum chemistry and kinetic Monte Carlo approach

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ahmed Abubakar Alao, Wen-Dung Hsu

Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ajay L. Desai, Keyur Bhatt, Krunal M. Modi, Nihal P. Patel, Manthan Panchal, Anita Kongor, Chirag N. Patel, Alan Liška

Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Yunfan Yang, Jianjie Xu, Yonggang Liu, Qiangqiang Liu, Junhong Yu, Tengxiao Guo, Junhua Xiao, Jianbo Hu

Alkali-free synthesis of hexagonal star-like Fe-ethylene glycol (Fe-EG) complex and subsequently decomposition to α-Fe₂O₃ and Fe₃O₄/α-Fe/C composites

Publication date: 1 March 2022

Source: Chemical Physics, Volume 555

Author(s): Jia Ni, Yong Jia, Yin-Ping Jiang, Ren-Jie Zhang, Fang Fang, Yong-Xing Zhang

Graphical abstract TOC

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s):

Pulsed-cavity ring down spectroscopic study of NO₂ in 501–506 nm spectral region

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ayan Kumar Pal, Naveen Kumar, R.J. Kshirsagar

Relationship between ion vacancy mobility and hysteresis of perovskite solar cells

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Zedong Lin

First-principles calculations to investigate the electronic and optical properties of Cu₂ZnSnS₄ with Ag and Se codoping

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Diwen Liu, Huan Peng, Qiqi Zhang, Rongjian Sa

Cobalt, nickel and copper doped non-stoichiometric cadmium gallate as a prominent magnetic and photocatalytic material

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Pankaj Gupta, Richa Tomar, Mohit Sahni, Sunil Chauhan

Electrospun nano-Ir anchored mesoporous carbon nanofibers for hydrogen evolution reaction

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Ruilin He, Yingnan Yang, Pan Yang, Xiaochong Zhao, Jing Zhu, Ruizhu Yang, Qingsong Huang, Lijun Yang

A case study of dispersion behaviors of TiC nanoparticles in molten Al

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Xuehong Zhang, Hailong Li, Tao Wang, Shiguang Hao

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s): Haihan Zhou, Anthony Scemama, Guangming Wang, Abdulgani Annaberdiyev, Benjamin Kincaid, Michel Caffarel, Lubos Mitas

Editorial Board

Publication date: 1 February 2022

Source: Chemical Physics, Volume 554

Author(s):

Surprisal Analysis of Diffusion Processes

Publication date: Available online 20 January 2022

Source: Chemical Physics

Author(s): Rajendran Saravanan, R.D. Levine

Wave Function Identity: A New Symmetry for 2-electron Systems in an Electromagnetic Field

Publication date: Available online 10 January 2022

Source: Chemical Physics

Author(s): Marlina Slamet, Viraht Sahni

Category: Current Chemistry Research

Last update: 28.03.2018.

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