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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 24: Atomic and Molecular Collision Mechanisms
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Invited Articles

Vibrational second-order perturbation theory (VPT2) using local monomer normal modes

Qi YuDepartment of Chemistry, Cherry L. Emerson Center for Scientific Computation. Emory University, Atlanta, GA, USA
&
Joel M. BowmanDepartment of Chemistry, Cherry L. Emerson Center for Scientific Computation. Emory University, Atlanta, GA, USACorrespondence[email protected]
Pages 3964-3971 | Received 24 Jun 2015, Accepted 14 Aug 2015, Published online: 07 Oct 2015

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Abuzar U. Bhatty & Kurt R. Brorsen. (2021) An alternative formulation of vibrational heat-bath configuration interaction. Molecular Physics 119:12.
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Articles from other publishers (16)

Chunting Yu, Zengjun Xiao, Wangyou Chu, Qiang Zhang, Yang Chen & Dongfeng Zhao. (2023) Rotationally resolved spectrum of the A 2  A ″- X 2  A ″ band of 1-indanyl radical . Chinese Journal of Chemical Physics 36:1, pages 9-14.
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Qin Yang & Julien Bloino. (2022) An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy. The Journal of Physical Chemistry A 126:49, pages 9276-9302.
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Chunting Yu, Zengjun Xiao, Bin Dong, Wangyou Chu, Jiwen Guan, Zhandong Wang, Qiang Zhang, Yang Chen & Dongfeng Zhao. (2022) Gas-Phase Optical Spectra of the Indenyl Radical and Its Quantitative Detection in a Jet-Stirred Reactor. The Journal of Physical Chemistry A 126:28, pages 4630-4635.
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Yukihiro Ozaki, Krzysztof B. Beć, Yusuke Morisawa, Shigeki Yamamoto, Ichiro Tanabe, Christian W. Huck & Thomas S. Hofer. (2021) Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase. Chemical Society Reviews 50:19, pages 10917-10954.
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Silvan Käser, Eric D. Boittier, Meenu Upadhyay & Markus Meuwly. (2021) Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models. Journal of Chemical Theory and Computation 17:6, pages 3687-3699.
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Mariana Rossi. (2021) Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems . The Journal of Chemical Physics 154:17.
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Benjamin N. Frandsen, Sara Farahani, Emil Vogt, Joseph R. Lane & Henrik G. Kjaergaard. (2020) Spectroscopy of OSSO and Other Sulfur Compounds Thought to be Present in the Venus Atmosphere. The Journal of Physical Chemistry A 124:35, pages 7047-7059.
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Marc Riera, Justin J. Talbot, Ryan P. Steele & Francesco Paesani. (2020) Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions. The Journal of Chemical Physics 153:4.
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Cristina Puzzarini, Julien Bloino, Nicola Tasinato & Vincenzo Barone. (2019) Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy. Chemical Reviews 119:13, pages 8131-8191.
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Chen Qu & Joel M. Bowman. (2019) Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?. Physical Chemistry Chemical Physics 21:7, pages 3397-3413.
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Yury Yu Rusakov, Irina L. Rusakova & Leonid B. Krivdin. (2018) Relativistic heavy atom effect on the 31 P NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts . Magnetic Resonance in Chemistry 56:11, pages 1061-1073.
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Leonid B. Krivdin. (2018) Theoretical calculations of carbon-hydrogen spin-spin coupling constants. Progress in Nuclear Magnetic Resonance Spectroscopy 108, pages 17-73.
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Diana Madsen, Ove Christiansen & Carolin König. (2018) Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. Physical Chemistry Chemical Physics 20:5, pages 3445-3456.
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Jonathan Tennyson. (2016) Perspective: Accurate ro-vibrational calculations on small molecules. The Journal of Chemical Physics 145:12, pages 120901.
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Daniel P. Tabor, Daniel M. Hewett, Sebastian Bocklitz, Joseph A. Korn, Anthony J. Tomaine, Arun K. Ghosh, Timothy S. Zwier & Edwin L. SibertIIIIII. (2016) Anharmonic modeling of the conformation-specific IR spectra of ethyl, n -propyl, and n -butylbenzene . The Journal of Chemical Physics 144:22.
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Krzysztof B. Beć, Yoshisuke Futami, Marek J. Wójcik & Yukihiro Ozaki. (2016) A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols. Physical Chemistry Chemical Physics 18:19, pages 13666-13682.
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