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

Quantum Mechanical ◽

Excited Electronic States ◽

Mechanical Calculation ◽

Minimum Potential ◽

Potential Curves ◽

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 ◽

Molecular Orbitals ◽

Orbital Energy ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Double Hydrogen ◽

Semiempirical CNDO/2 calculation of the electronic structure of the DNA molecule I. Ground state potential curves; Tunneling and tautomeric equilibrium in the NHN and OHN bonds of the adenine-thymine base pair

Journal of Theoretical Biology ◽

10.1016/0022-5193(78)90286-2 ◽

1978 ◽

Vol 74 (1) ◽

pp. 11-22 ◽

Cited By ~ 10

Author(s):

Julio Marañon ◽

Oscar M. Sorarrain ◽

Horacio Grinberg ◽

Samuel Lamdan ◽

Carlos H. Gaozza

Keyword(s):

Electronic Structure ◽

Ground State ◽

Base Pair ◽

Tautomeric Equilibrium ◽

Dna Molecule ◽

State Potential ◽

Potential Curves ◽

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 ◽

Equilibrium Geometry ◽

Mechanical Calculation

Quantum-mechanical calculation of the relative line intensities in resonance Raman spectra of adenine-thymine and adenine-uracil molecular base pairs

Optics and Spectroscopy ◽

10.1134/s0030400x08050020 ◽

2008 ◽

Vol 104 (5) ◽

pp. 650-655

Author(s):

T. G. Burova ◽

G. N. Ten ◽

A. A. Anashkin

Keyword(s):

Raman Spectra ◽

Quantum Mechanical ◽

Base Pairs ◽

Mechanical Calculation ◽

Line Intensities ◽

Relative Line ◽

Resonance Raman Spectra ◽

Molecular Base ◽

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 ◽

Mechanical Calculation ◽

Spectroscopic Investigations

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 ◽

Intense Laser ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Intense Laser Radiation

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 ◽

Mechanical Calculation ◽

Protein Energy ◽

Full Quantum ◽

Molecular Fractionation

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 ◽

Mechanical Calculation ◽

General Energy ◽

Energy Formula

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 ◽

Mechanical Calculation

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 ◽

Mechanical Calculation