ab initio computations Latest Research Papers

Stability of Ca2CO4-Pnma against the Main Mantle Minerals from Ab Initio Computations

ACS Earth and Space Chemistry ◽

10.1021/acsearthspacechem.1c00065 ◽

2021 ◽

Author(s):

Dinara N. Sagatova ◽

Anton F. Shatskiy ◽

Pavel N. Gavryushkin ◽

Nursultan E. Sagatov ◽

Konstantin D. Litasov

Keyword(s):

Ab Initio ◽

Mantle Minerals ◽

Ab Initio Computations

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Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations

Chemical Physics ◽

10.1016/j.chemphys.2021.111112 ◽

2021 ◽

Vol 545 ◽

pp. 111112

Author(s):

P.K. Sruthi ◽

Shubhra Sarkar ◽

N. Ramanathan ◽

K. Sundararajan

Keyword(s):

Ab Initio ◽

Low Temperatures ◽

Phosphoryl Chloride ◽

Ab Initio Computations

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Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130638 ◽

2021 ◽

pp. 130638

Author(s):

P.K. Sruthi ◽

N. Ramanathan ◽

K. Sundararajan

Keyword(s):

Ab Initio ◽

Nitrogen Bases ◽

Ab Initio Computations

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Erosion of Refractory Carbides in High‐Temperature Hydrogen from Ab Initio Computations

Journal of the American Ceramic Society ◽

10.1111/jace.17844 ◽

2021 ◽

Author(s):

William C. Tucker ◽

Charles W. Bauschlicher ◽

Lauren J. Abbott ◽

Dean Cheikh ◽

Michael Preudhomme ◽

...

Keyword(s):

High Temperature ◽

Ab Initio ◽

Ab Initio Computations

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Phase Relations in the Ni–S System at High Pressures from ab Initio Computations

ACS Earth and Space Chemistry ◽

10.1021/acsearthspacechem.0c00328 ◽

2021 ◽

Author(s):

Nursultan E. Sagatov ◽

Assyl-Dastan B. Bazarbek ◽

Talgat M. Inerbaev ◽

Pavel N. Gavryushkin ◽

Abdirash T. Akilbekov ◽

...

Keyword(s):

Ab Initio ◽

High Pressures ◽

Phase Relations ◽

Ab Initio Computations

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Nitrogen as a pnicogen?: Evidence for π-hole driven novel N…N interaction in nitromethane-ammonia dimers using matrix isolation infrared spectroscopy and ab initio computations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06273a ◽

2021 ◽

Author(s):

Swaroop Chandra ◽

B. Suryaprasad ◽

Nagarajan Ramanathan ◽

Sundararajan Kalyanasundaram

Keyword(s):

Infrared Spectroscopy ◽

Ab Initio ◽

Electron Donor ◽

Matrix Isolation ◽

Non Covalent Interactions ◽

Ab Initio Computations ◽

Covalent Interactions

The role of nitrogen, the first member of pnicogen group, as an electron donor in hypervalent non-covalent interactions, has been established long ago, while observation of its electron accepting capability...

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Pentavalent P…π phosphorus bonding with associated Cl…π halogen bonding in influencing the geometry of POCl3-Phenylacetylene heterodimers: Evidence from matrix isolation infrared spectroscopy and ab initio computations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129288 ◽

2021 ◽

Vol 1224 ◽

pp. 129288 ◽

Cited By ~ 1

Author(s):

B. Suryaprasad ◽

Swaroop Chandra ◽

N. Ramanathan ◽

K. Sundararajan

Keyword(s):

Infrared Spectroscopy ◽

Ab Initio ◽

Matrix Isolation ◽

Halogen Bonding ◽

Ab Initio Computations

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Ab-initio computations of CaV2S4 and CaMn2S4 spinels for spintronics and energy storage system applications

Journal of Materials Research and Technology ◽

10.1016/j.jmrt.2020.10.073 ◽

2020 ◽

Vol 9 (6) ◽

pp. 14783-14791

Author(s):

Asif Mahmood ◽

Shahid M. Ramay ◽

Waheed Al-Masry ◽

Ateyah A. Al-Zahrani ◽

Najib Y.A. Al-Garadi

Keyword(s):

Energy Storage ◽

Ab Initio ◽

Storage System ◽

Energy Storage System ◽

Ab Initio Computations

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Reliable reduction potentials of diaryliodonium cations and aryl radicals in acetonitrile from high-level ab initio computations

Electrochimica Acta ◽

10.1016/j.electacta.2020.136404 ◽

2020 ◽

Vol 351 ◽

pp. 136404 ◽

Cited By ~ 1

Author(s):

Piotr P. Romańczyk ◽

Stefan S. Kurek

Keyword(s):

Ab Initio ◽

Aryl Radicals ◽

Reduction Potentials ◽

Ab Initio Computations ◽

High Level

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SEQUENTIAL CAPTURE OF O(3P) AND HCN BY HELIUM NANODROPLETS: INFRARED SPECTROSCOPY OF THE VAN DER WAALS COMPLEX SUPPLEMENTED BY AB INITIO COMPUTATIONS OF THE POTENTIAL ENERGY SURFACE AND BOUND STATES

Proceedings of the 2020 International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2020.wd08 ◽

2020 ◽

Author(s):

Peter Franke ◽

Gary Douberly

Keyword(s):

Infrared Spectroscopy ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Bound States ◽

Energy Surface ◽

Van Der Waals ◽

Helium Nanodroplets ◽

Van Der Waals Complex ◽

Ab Initio Computations

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ab initio computations
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Stability of Ca2CO4-Pnma against the Main Mantle Minerals from Ab Initio Computations

Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations

Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations

Erosion of Refractory Carbides in High‐Temperature Hydrogen from Ab Initio Computations

Phase Relations in the Ni–S System at High Pressures from ab Initio Computations

Nitrogen as a pnicogen?: Evidence for π-hole driven novel N…N interaction in nitromethane-ammonia dimers using matrix isolation infrared spectroscopy and ab initio computations

Pentavalent P…π phosphorus bonding with associated Cl…π halogen bonding in influencing the geometry of POCl3-Phenylacetylene heterodimers: Evidence from matrix isolation infrared spectroscopy and ab initio computations

Ab-initio computations of CaV2S4 and CaMn2S4 spinels for spintronics and energy storage system applications

Reliable reduction potentials of diaryliodonium cations and aryl radicals in acetonitrile from high-level ab initio computations

SEQUENTIAL CAPTURE OF O(3P) AND HCN BY HELIUM NANODROPLETS: INFRARED SPECTROSCOPY OF THE VAN DER WAALS COMPLEX SUPPLEMENTED BY AB INITIO COMPUTATIONS OF THE POTENTIAL ENERGY SURFACE AND BOUND STATES

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ab initio computationsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Stability of Ca2CO4-Pnma against the Main Mantle Minerals from Ab Initio Computations

Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations

Pentavalent P…N Phosphorus Bonding in the Heterodimers of POCl3…Nitrogen Bases: Evidence from Matrix IsolationInfrared Spectroscopy and Ab Initio Computations

Erosion of Refractory Carbides in High‐Temperature Hydrogen from Ab Initio Computations

Phase Relations in the Ni–S System at High Pressures from ab Initio Computations

Nitrogen as a pnicogen?: Evidence for π-hole driven novel N…N interaction in nitromethane-ammonia dimers using matrix isolation infrared spectroscopy and ab initio computations

Pentavalent P…π phosphorus bonding with associated Cl…π halogen bonding in influencing the geometry of POCl3-Phenylacetylene heterodimers: Evidence from matrix isolation infrared spectroscopy and ab initio computations

Ab-initio computations of CaV2S4 and CaMn2S4 spinels for spintronics and energy storage system applications

Reliable reduction potentials of diaryliodonium cations and aryl radicals in acetonitrile from high-level ab initio computations

SEQUENTIAL CAPTURE OF O(3P) AND HCN BY HELIUM NANODROPLETS: INFRARED SPECTROSCOPY OF THE VAN DER WAALS COMPLEX SUPPLEMENTED BY AB INITIO COMPUTATIONS OF THE POTENTIAL ENERGY SURFACE AND BOUND STATES

ab initio computations
Recently Published Documents