Non-empirical quantum-mechanical calculation of the electronic structure and equilibrium geometry of phosphate and arsenate ions

B. F. Shchegolev; A. N. Lazarev

doi:10.1007/bf00745614

Non-empirical quantum-mechanical calculation of the electronic structure and equilibrium geometry of phosphate and arsenate ions

Journal of Structural Chemistry ◽

10.1007/bf00745614 ◽

1993 ◽

Vol 33 (6) ◽

pp. 925-927

Author(s):

B. F. Shchegolev ◽

A. N. Lazarev

Keyword(s):

Electronic Structure ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Equilibrium Geometry ◽

Mechanical Calculation

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Ab initio quantum mechanical calculation of vibrational frequencies, infrared intensities and equilibrium geometry of the allyl radical

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(93)80009-y ◽

1990 ◽

Vol 46 (1) ◽

pp. 47-49 ◽

Cited By ~ 15

Author(s):

Espen Fjogstad ◽

Martin Ystenes

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Equilibrium Geometry ◽

Mechanical Calculation ◽

Allyl Radical ◽

Infrared Intensities

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Semiempirical quantum-mechanical calculation of the electronic structure of DNA. Double-minimum potential curves of the singlet and triplet excited electronic states, tunneling and tautomeric equilibrium of the NH...N and O...HN bonds in the adenine-thymine base pair

The Journal of Physical Chemistry ◽

10.1021/j150619a013 ◽

1981 ◽

Vol 85 (19) ◽

pp. 2751-2759 ◽

Cited By ~ 12

Author(s):

Horacio Grinberg ◽

Alberto C. Capparelli ◽

Alejandro Spina ◽

Julio Maranon ◽

Oscar M. Sorarrain

Keyword(s):

Electronic Structure ◽

Electronic States ◽

Tautomeric Equilibrium ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Excited Electronic States ◽

Mechanical Calculation ◽

Minimum Potential ◽

Potential Curves ◽

Adenine Thymine

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Spectroscopic investigations and quantum-mechanical calculation of electronic structure and optical properties of fluorene, fluorenone, and some of their derivatives

Soviet Physics Journal ◽

10.1007/bf00816613 ◽

1968 ◽

Vol 11 (5) ◽

pp. 79-80

Author(s):

V. I. Danilova ◽

O. K. Bazyl

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Spectroscopic Investigations

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SCF ab initio quantum mechanical calculation of equilibrium geometry, vibrational frequencies and infrared intensities for the thiophosphate ions PS3− and PS43−

Vibrational Spectroscopy ◽

10.1016/0924-2031(92)85005-l ◽

1992 ◽

Vol 3 (4) ◽

pp. 285-290 ◽

Cited By ~ 13

Author(s):

Martin Ystenes ◽

Wolfgang Brockner ◽

Frank Menzel

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Equilibrium Geometry ◽

Mechanical Calculation ◽

Infrared Intensities

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Semiempirical quantum mechanical calculation of the electronic structure of DNA. Molecular orbitals correlation and orbital energy shifts in the double hydrogen bonding of the adenine—thymine base pair

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(82)80178-4 ◽

1982 ◽

Vol 88 (3-4) ◽

pp. 283-293 ◽

Cited By ~ 3

Author(s):

Julio Marañon ◽

Horacio Grinberg

Keyword(s):

Hydrogen Bonding ◽

Electronic Structure ◽

Base Pair ◽

Quantum Mechanical Calculation ◽

Molecular Orbitals ◽

Orbital Energy ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Double Hydrogen ◽

Adenine Thymine

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Quantum‐mechanical calculation of three‐dimensional atom–diatom collisions in the presence of intense laser radiation

The Journal of Chemical Physics ◽

10.1063/1.438497 ◽

1979 ◽

Vol 71 (4) ◽

pp. 1543-1549 ◽

Cited By ~ 4

Author(s):

Paul L. DeVries ◽

Thomas F. George

Keyword(s):

Laser Radiation ◽

Three Dimensional ◽

Quantum Mechanical Calculation ◽

Intense Laser ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Intense Laser Radiation

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Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

The Journal of Physical Chemistry A ◽

10.1021/jp400779t ◽

2013 ◽

Vol 117 (32) ◽

pp. 7149-7161 ◽

Cited By ~ 62

Author(s):

Xianwei Wang ◽

Jinfeng Liu ◽

John Z. H. Zhang ◽

Xiao He

Keyword(s):

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Protein Energy ◽

Full Quantum ◽

Molecular Fractionation

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On the Quantum‐Mechanical Calculation of the Cohesive Energy of Molecules and Crystals. Part I. A General Energy Formula for the Ground State

The Journal of Chemical Physics ◽

10.1063/1.1748125 ◽

1951 ◽

Vol 19 (12) ◽

pp. 1570-1578 ◽

Cited By ~ 33

Author(s):

Per‐Olov Löwdin

Keyword(s):

Ground State ◽

Cohesive Energy ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

General Energy ◽

Energy Formula

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Quantum mechanical calculation of QCA molecule properties

Device Research Conference. Conference Digest (Cat. No.01TH8561) ◽

10.1109/drc.2001.937916 ◽

2002 ◽

Author(s):

C.J. Russo ◽

C.S. Lent

Keyword(s):

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02911 ◽

2021 ◽

Vol 12 (39) ◽

pp. 9684-9690

Author(s):

Pierre Beaujean ◽

Benoît Champagne ◽

Stefan Grimme ◽

Marc de Wergifosse

Keyword(s):

Second Harmonic Generation ◽

Harmonic Generation ◽

Fluorescent Proteins ◽

Second Harmonic ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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