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Journal Articles

Quantifying the thickness of WTe2 using atomic-resolution STEM simulations and supervised machine learning

Nikalabh Dihingia, Gabriel A. Vázquez-Lizardi, Ryan J. Wu, Danielle Reifsnyder Hickey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 091101 (2024)
https://doi.org/10.1063/5.0188928
Published: March 2024
View article titled, Quantifying the thickness of WTe<sub>2</sub> using atomic-resolution STEM simulations and supervised machine learning
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Includes: Supplementary data
Journal Articles

Pressure-cycling induced transition behaviors of MnBi2Te4

Jie Wu, Yan Feng, Yifeng Ren, Ziyou Zhang, Yanping Yang, Xinyao Wang, Fuhai Su, Hongliang Dong, Yang Lu, Xiaojun Zhang, Yu Deng, Bin Xiang, Zhiqiang Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034707 (2024)
https://doi.org/10.1063/5.0184624
Published: January 2024
View article titled, Pressure-cycling induced transition behaviors of MnBi<sub>2</sub>Te<sub>4</sub>
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Journal Articles

Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations

Manas Sajjan, Hadiseh Alaeian, Sabre Kais
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224111 (2022)
https://doi.org/10.1063/5.0128283
Published: December 2022
View article titled, Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations
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Includes: Supplementary data
Journal Articles

A generic Slater–Koster description of the electronic structure of centrosymmetric halide perovskites

Ravi Kashikar, Mayank Gupta, B. R. K. Nanda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104706 (2021)
https://doi.org/10.1063/5.0044338
Published: March 2021
View article titled, A generic Slater–Koster description of the electronic structure of centrosymmetric halide perovskites
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Journal Articles

Nonadiabatic phenomena in molecular vibrational polaritons

Tamás Szidarovszky, Péter Badankó, Gábor J. Halász, Ágnes Vibók
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 064305 (2021)
https://doi.org/10.1063/5.0033338
Published: February 2021
View article titled, Nonadiabatic phenomena in molecular vibrational polaritons
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Journal Articles

Non-interferometric determination of Berry phases: Precession reversal in noiseless systems

R. Englman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 184105 (2016)
https://doi.org/10.1063/1.4966964
Published: November 2016
View article titled, Non-interferometric determination of Berry phases: Precession reversal in noiseless systems
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Journal Articles

A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections

A. Csehi, A. Bende, G. J. Halász, Á. Vibók, A. Das, D. Mukhopadhyay, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 024113 (2013)
https://doi.org/10.1063/1.4773352
Published: January 2013
View article titled, A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections
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Journal Articles

Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence

J. Russo, J. M. Tavares, P. I. C. Teixeira, M. M. Telo da Gama, F. Sciortino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 034501 (2011)
https://doi.org/10.1063/1.3605703
Published: July 2011
View article titled, Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence
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Journal Articles

Kinetic paths, time scale, and underlying landscapes: A path integral framework to study global natures of nonequilibrium systems and networks

Jin Wang, Kun Zhang, Erkwang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 125103 (2010)
https://doi.org/10.1063/1.3478547
Published: September 2010
View article titled, Kinetic paths, time scale, and underlying landscapes: A path integral framework to study global natures of nonequilibrium systems and networks
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Journal Articles

Renner–Teller intersections along the collinear axes of polyatomic molecules: H 2 CN as a case study

Anita Das, Debasis Mukhopadhyay, Satrajit Adhikari, Michael Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 084107 (2010)
https://doi.org/10.1063/1.3479399
Published: August 2010
View article titled, Renner–Teller intersections along the collinear axes of polyatomic molecules: H 2 CN as a case study
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Journal Articles

Born–Oppenheimer approximation and beyond for time-dependent electronic processes

L. S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 124101 (2008)
https://doi.org/10.1063/1.2895043
Published: March 2008
View article titled, Born–Oppenheimer approximation and beyond for time-dependent electronic processes
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Journal Articles

The electronic nonadiabatic coupling term: Can it be ignored in dynamic calculations?

G. J. Halász, A. Vibók, S. Suhai, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 244101 (2007)
https://doi.org/10.1063/1.2806167
Published: December 2007
View article titled, The electronic nonadiabatic coupling term: Can it be ignored in dynamic calculations?
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Journal Articles

Topological effects for nonsymmetrical configurations: The C 2 H 2 + as a case study

G. J. Halász, Á. Vibók, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 144108 (2007)
https://doi.org/10.1063/1.2779035
Published: October 2007
View article titled, Topological effects for nonsymmetrical configurations: The C 2 H 2 + as a case study
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Journal Articles

Renner-Teller/Jahn-Teller intersections along the collinear axes of polyatomic molecules: C 2 H 2 + as a case study

G. J. Halász, Á. Vibók, D. K. Hoffman, D. J. Kouri, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 154309 (2007)
https://doi.org/10.1063/1.2717934
Published: April 2007
View article titled, Renner-Teller/Jahn-Teller intersections along the collinear axes of polyatomic molecules: C 2 H 2 + as a case study
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Journal Articles

Spin-orbit vibronic coupling in Π 3 states of linear triatomic molecules

Sabyashachi Mishra, Leonid V. Poluyanov, Wolfgang Domcke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 134312 (2007)
https://doi.org/10.1063/1.2713382
Published: April 2007
View article titled, Spin-orbit vibronic coupling in Π 3 states of linear triatomic molecules
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Journal Articles

D matrix analysis of the Renner-Teller effect: An accurate three-state diabatization for N H 2

G. J. Halász, Á. Vibók, R. Baer, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 094102 (2006)
https://doi.org/10.1063/1.2336219
Published: September 2006
View article titled, D matrix analysis of the Renner-Teller effect: An accurate three-state diabatization for N H 2
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Journal Articles

Renner-Teller nonadiabatic coupling terms: An ab-initio study of the HNH molecule

G. J. Halász, Á. Vibók, R. Baer, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 081106 (2006)
https://doi.org/10.1063/1.2178789
Published: February 2006
View article titled, Renner-Teller nonadiabatic coupling terms: An <em>ab-initio</em> study of the HNH molecule
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Journal Articles

Two-state versus three-state quantization: An ab initio study of the three lower states of the { N , H 2 ∣ A ′ } system

Á. Vibók, G. J. Halász, S. Suhai, D. K. Hoffman, D. J. Kouri, M. Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 024312 (2006)
https://doi.org/10.1063/1.2151895
Published: January 2006
View article titled, Two-state versus three-state quantization: An <em>ab initio</em> study of the three lower states of the { N , H 2 ∣ A ′ } system
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Journal Articles

Assigning signs to the electronic nonadiabatic coupling terms:  The { H 2 ,O} system as a case study

Ágnes Vibók, Gábor J. Halász, Sándor Suhai, Michael Baer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 134109 (2005)
https://doi.org/10.1063/1.1867438
Published: April 2005
View article titled, Assigning signs to the electronic nonadiabatic coupling terms:  The { H 2 ,O} system as a case study
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