Samanta A - Search Results

1

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations.

Zepeda-Ruiz LA, Sadigh B, Chernov AA, Haxhimali T, Samanta A, Oppelstrup T, Hamel S, Benedict LX, Belof JL. Zepeda-Ruiz LA, et al. Among authors: samanta a. J Chem Phys. 2017 Nov 21;147(19):194704. doi: 10.1063/1.4997595. J Chem Phys. 2017. PMID: 29166088

2

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions.

Yu TQ, Chen PY, Chen M, Samanta A, Vanden-Eijnden E, Tuckerman M. Yu TQ, et al. Among authors: samanta a. J Chem Phys. 2014 Jun 7;140(21):214109. doi: 10.1063/1.4878665. J Chem Phys. 2014. PMID: 24907992 Free PMC article.

3

Exploring the free energy surface using ab initio molecular dynamics.

Samanta A, Morales MA, Schwegler E. Samanta A, et al. J Chem Phys. 2016 Apr 28;144(16):164101. doi: 10.1063/1.4945653. J Chem Phys. 2016. PMID: 27131525

4

The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa.

Samanta A, Belof JL. Samanta A, et al. J Chem Phys. 2018 Sep 28;149(12):124703. doi: 10.1063/1.5028268. J Chem Phys. 2018. PMID: 30278656

5

Representing local atomic environment using descriptors based on local correlations.

Samanta A. Samanta A. J Chem Phys. 2018 Dec 28;149(24):244102. doi: 10.1063/1.5055772. J Chem Phys. 2018. PMID: 30599737

6

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange.

Kumar S, Sadigh B, Zhu S, Suryanarayana P, Hamel S, Gallagher B, Bulatov V, Klepeis J, Samanta A. Kumar S, et al. Among authors: samanta a. J Chem Phys. 2022 Jan 14;156(2):024107. doi: 10.1063/5.0065217. J Chem Phys. 2022. PMID: 35032977

7

Accurate parameterization of the kinetic energy functional.

Kumar S, Borda EL, Sadigh B, Zhu S, Hamel S, Gallagher B, Bulatov V, Klepeis J, Samanta A. Kumar S, et al. Among authors: samanta a. J Chem Phys. 2022 Jan 14;156(2):024110. doi: 10.1063/5.0063629. J Chem Phys. 2022. PMID: 35032986

8

Sampling saddle points on a free energy surface.

Samanta A, Chen M, Yu TQ, Tuckerman M, E W. Samanta A, et al. J Chem Phys. 2014 Apr 28;140(16):164109. doi: 10.1063/1.4869980. J Chem Phys. 2014. PMID: 24784255

9

Temperature dependence of the photodissociation of CO₂ from high vibrational levels: 205-230 nm imaging studies of CO(X¹Σ⁺) and O(³P, ¹D) products.

Sutradhar S, Samanta BR, Samanta AK, Reisler H. Sutradhar S, et al. Among authors: samanta br, samanta ak. J Chem Phys. 2017 Jul 7;147(1):013916. doi: 10.1063/1.4979952. J Chem Phys. 2017. PMID: 28688402

10

Atomistic simulations of rare events using gentlest ascent dynamics.

Samanta A, E W. Samanta A, et al. J Chem Phys. 2012 Mar 28;136(12):124104. doi: 10.1063/1.3692803. J Chem Phys. 2012. PMID: 22462832

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