Pragya Verma - Publications, H-index & Citations

Pragya Verma

indian institute of technology system (iit system)

26H指数

67论文数

3.4K被引数

收录论文 22

发表时间

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures M11pz: 具有零hartree-fock交换且对化学能和结构具有广泛准确性的非局部元功能

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-12-14

PREAI

Kanchanakungwankul, Siriluk; Verma, Pragya; Janesko, Benjamin G.; Scalmani, Giovanni; Frisch, Michael J.; Truhlar, Donald G.

Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-12-15

PREAI

Zhang, Cheng; Verma, Pragya; Wang, Jiaxu; Liu, Yiwei; He, Xiao; Wang, Ying; Truhlar, Donald G.; Liu, Zhonghua

Reversible dehydrogenation and rehydrogenation of cyclohexane and methylcyclohexane by single-site platinum catalyst

NATURE COMMUNICATIONS

IF15.7

2022-03-01

OAAI

Chen, Luning; Verma, Pragya; Hou, Kaipeng; Qi, Zhiyuan; Zhang, Shuchen; Liu, Yi-Sheng; Guo, Jinghua; Stavila, Vitalie; Allendorf, Mark D.; Zheng, Lansun; Salmeron, Miquel; Prendergast, David; Somorjai, Gabor A.; Su, Ji

Machine learning model for predicting Major Depressive Disorder using RNA-Seq data: optimization of classification approach

COGNITIVE NEURODYNAMICS

IF3.9

2021-09-22

OAAI

Verma, Pragya; Shakya, Madhvi

Stabilized open metal sites in bimetallic metal-organic framework catalysts for hydrogen production from alcohols

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2021-01-01

OAAI

Snider, Jonathan L.; Su, Ji; Verma, Pragya; El Gabaly, Farid; Sugar, Joshua D.; Chen, Luning; Chames, Jeffery M.; Talin, A. Alec; Dun, Chaochao; Urban, Jeffrey J.; Stavila, Vitalie; Prendergast, David; Somorjai, Gabor A.; Allendorf, Mark D.

Status and Challenges of Density Functional Theory

TRENDS IN CHEMISTRY

IF13.6

2020-04-01

261

OAAI

Verma, Pragya; Truhlar, Donald G.

M06-SX screened-exchange density functional for chemistry and solid-state physics 用于化学和固态物理的M06-SX屏蔽交换密度泛函

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2020-01-17

OAAI

Wang, Ying; Verma, Pragya; Zhang, Lujia; Li, Yaqi; Liu, Zhonghua; Truhlar, Donald G.; He, Xiao

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-08-05

OAAI

Verma, Pragya; Janesko, Benjamin G.; Wang, Ying; He, Xiao; Scalmani, Giovanni; Frisch, Michael J.; Truhlar, Donald G.

Revised M06 density functional for main-group and transition-metal chemistry

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2018-09-20

185

OAAI

Wang, Ying; Verma, Pragya; Jin, Xinsheng; Truhlar, Donald G.; He, Xiao

Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2017-10-18

PREAI

Huang, Shuping; Verma, Pragya; Truhlar, Donald G.

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2017-08-30

PREAI

Varga, Zoltan; Verma, Pragya; Truhlar, Donald G.

HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2017-03-23

PREAI

Verma, Pragya; Truhlar, Donald G.

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2016-05-02

PREAI

Verma, Pragya; Maurice, Remi; Truhlar, Donald G.

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

INORGANIC CHEMISTRY

IF4.7

2016-05-02

PREAI

Borycz, Joshua; Paier, Joachim; Verma, Pragya; Darago, Lucy E.; Xiao, Dianne J.; Truhlar, Donald G.; Long, Jeffrey R.; Gagliardi, Laura

Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2015-12-14

PREAI

Verma, Pragya; Maurice, Remi; Truhlar, Donald G.

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc)

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2015-04-28

159

OAAI

Verma, Pragya; Vogiatzis, Konstantinos D.; Planas, Nora; Borycz, Joshua; Xiao, Dianne J.; Long, Jeffrey R.; Gagliardi, Laura; Truhlar, Donald G.

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites

NATURE CHEMISTRY

IF20.2

2014-05-18

430

OAAI

Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A.; Queen, Wendy L.; Hudson, Matthew R.; Planas, Nora; Borycz, Joshua; Dzubak, Allison L.; Verma, Pragya; Lee, Kyuho; Bonino, Francesca; Crocella, Valentina; Yano, Junko; Bordiga, Silvia; Truhlar, Donald G.; Gagliardi, Laura; Brown, Craig M.; Long, Jeffrey R.

Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2013-12-30

178

OAAI

Lee, Kyuho; Isley, William C., III; Dzubak, Allison L.; Verma, Pragya; Stoneburner, Samuel J.; Lin, Li-Chiang; Howe, Joshua D.; Bloch, Eric D.; Reed, Douglas A.; Hudson, Matthew R.; Brown, Craig M.; Long, Jeffrey R.; Neaton, Jeffrey B.; Smit, Berend; Cramer, Christopher J.; Truhlar, Donald G.; Gagliardi, Laura

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal-Organic Framework Fe2(dobdc)

INORGANIC CHEMISTRY

IF4.7

2013-07-30

OAAI

Maurice, Remi; Verma, Pragya; Zadrozny, Joseph M.; Luo, Sijie; Borycz, Joshua; Long, Jeffrey R.; Truhlar, Donald G.; Gagliardi, Laura

Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2013-06-11

129

OAAI

Verma, Pragya; Xu, Xuefei; Truhlar, Donald G.

研究方向