direct dynamics Latest Research Papers

Direct Dynamics

10.1007/978-3-030-88102-3_9 ◽

2021 ◽

pp. 207-246

Author(s):

Dan B. Marghitu ◽

Hamid Ghaednia ◽

Jing Zhao

Keyword(s):

Direct Dynamics

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Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

Accounts of Chemical Research ◽

10.1021/acs.accounts.1c00575 ◽

2021 ◽

Author(s):

Daniel H. Ess

Keyword(s):

Organometallic Reactions ◽

Direct Dynamics ◽

Trajectory Simulations

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Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory

Accounts of Chemical Research ◽

10.1021/acs.accounts.1c00516 ◽

2021 ◽

Author(s):

Zhen Tao ◽

Qi Yu ◽

Saswata Roy ◽

Sharon Hammes-Schiffer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Direct Dynamics ◽

Orbital Density

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Ab Initio Direct Dynamics

Accounts of Chemical Research ◽

10.1021/acs.accounts.1c00390 ◽

2021 ◽

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Direct Dynamics

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Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C–H Activation

Journal of the American Chemical Society ◽

10.1021/jacs.1c01709 ◽

2021 ◽

Author(s):

Bo Yang ◽

Anna Schouten ◽

Daniel H. Ess

Keyword(s):

Direct Dynamics

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Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c02216 ◽

2021 ◽

Author(s):

Bhumika Jayee ◽

Reed Nieman ◽

Timothy K. Minton ◽

William L. Hase ◽

Hua Guo

Keyword(s):

Direct Dynamics ◽

Dynamics Simulations

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Improved algorithm for the direct dynamics variational multi-configurational Gaussian method

The Journal of Chemical Physics ◽

10.1063/5.0043720 ◽

2021 ◽

Vol 154 (12) ◽

pp. 124127

Author(s):

Georgia Christopoulou ◽

Antonia Freibert ◽

Graham A. Worth

Keyword(s):

Direct Dynamics ◽

Gaussian Method ◽

Improved Algorithm

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Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2020.116504 ◽

2021 ◽

Vol 461 ◽

pp. 116504

Author(s):

Haixue Cheng ◽

Siwei Zhao ◽

Meng Gu ◽

Xu Liu ◽

Jiaxu Zhang ◽

...

Keyword(s):

Direct Dynamics ◽

Dynamics Simulations

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Photodissociation Dynamics of CO-Forming Channels on the Ground-State Surface of Methyl Formate at 248 nm: Direct Dynamics Study and Assessment of Generalized Multicenter Impulsive Models

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c10464 ◽

2021 ◽

Vol 125 (5) ◽

pp. 1198-1220

Author(s):

Federico Palazzetti ◽

Po-Yu Tsai

Keyword(s):

Ground State ◽

Methyl Formate ◽

Direct Dynamics

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Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c09945 ◽

2021 ◽

Author(s):

Sandhiya Lakshmanan ◽

Subha Pratihar ◽

William L. Hase

Keyword(s):

High Temperature ◽

Direct Dynamics ◽

Dynamics Simulations

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direct dynamics
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TOTAL DOCUMENTS

H-INDEX

Direct Dynamics

Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory

Ab Initio Direct Dynamics

Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C–H Activation

Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

Improved algorithm for the direct dynamics variational multi-configurational Gaussian method

Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction

Photodissociation Dynamics of CO-Forming Channels on the Ground-State Surface of Methyl Formate at 248 nm: Direct Dynamics Study and Assessment of Generalized Multicenter Impulsive Models

Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

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direct dynamicsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Direct Dynamics

Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory

Ab Initio Direct Dynamics

Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C–H Activation

Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

Improved algorithm for the direct dynamics variational multi-configurational Gaussian method

Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction

Photodissociation Dynamics of CO-Forming Channels on the Ground-State Surface of Methyl Formate at 248 nm: Direct Dynamics Study and Assessment of Generalized Multicenter Impulsive Models

Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

direct dynamics
Recently Published Documents