Journal de Chimie Physique et de Physico-Chimie Biologique

Advances in Quantum Chemistry Volume 4

J.P. Dahl and C.J. Ballhausen
Advances in Quantum Chemistry, Advances in Quantum Chemistry Volume 4 4 170 (1968)
DOI: 10.1016/S0065-3276(08)60394-9
See this article

Electronic overlap population as measure of reactivity in electrocyclic reactions, Stilbenes and analogs

K.A. Muzkat and S. Sharafi-Ozeri
Chemical Physics Letters 20 (4) 397 (1973)
DOI: 10.1016/0009-2614(73)80076-4
See this article

Theoretical determination of the absolute electron impact ionization cross-section function for silver clusters Agn (n=2–7)

H. Deutsch, J. Pittner, V. Bonacic-Koutecky, et al.
The Journal of Chemical Physics 111 (5) 1964 (1999)
DOI: 10.1063/1.479464
See this article

Determination of the charge distribution in nonmetallic crystals. I. Theory and application to tetrahedrally coordinated solids

André Julg, Francis Marinelli and Alain Pellégatti
International Journal of Quantum Chemistry 14 (2) 181 (1978)
DOI: 10.1002/qua.560140206
See this article

Extension ofEWMO model to particle-hole excitations

Pranawa Deshmukh and Jan Linderberg
International Journal of Quantum Chemistry 19 (4) 575 (1981)
DOI: 10.1002/qua.560190411
See this article

Energy calculations with the extended-hückel method

P. Politzer, R.K. Smith and S.D. Kasten
Chemical Physics Letters 15 (2) 226 (1972)
DOI: 10.1016/0009-2614(72)80155-6
See this article

Symmetric and symmetry-broken Hartree-Fock solutions of one-dimensional models

Chengzheng Hu and Hendrik J. Monkhorst
International Journal of Quantum Chemistry 36 (5) 659 (1989)
DOI: 10.1002/qua.560360510
See this article

Quantum Science

Jan Linderberg, Yngve Öhrn and Poul W. Thulstrup
Quantum Science 93 (1976)
DOI: 10.1007/978-1-4757-1659-7_7
See this article

Nonreactivity of rydberg states woodward-hoffmann forbidden [2s+2s] photochemical cycloadditions

Klaus Wittel
Tetrahedron 33 (20) 2687 (1977)
DOI: 10.1016/0040-4020(77)80290-1
See this article

Structure and bonding in proteins

David Peters and Jane Peters
Journal of Molecular Structure 50 (1) 133 (1978)
DOI: 10.1016/0022-2860(78)87107-5
See this article

Electron population analysis. Gross atomic charges in molecules

R.E. Christoffersen and K.A. Baker
Chemical Physics Letters 8 (1) 4 (1971)
DOI: 10.1016/0009-2614(71)80561-4
See this article

On the usefulness of approximate exchange integrals in calculations of the long-range forces

L. Piela
Chemical Physics Letters 7 (6) 591 (1970)
DOI: 10.1016/0009-2614(70)87012-9
See this article

On the justifiability of neglect of differential overlap molecular orbital methods

K.R. Roby
Chemical Physics Letters 11 (1) 6 (1971)
DOI: 10.1016/0009-2614(71)80519-5
See this article

Consistency requirement in the Pariser-Parr-Pople model

Jan Linderberg
Chemical Physics Letters 1 (2) 39 (1967)
DOI: 10.1016/0009-2614(67)80061-7
See this article

On the Calculation of Electronic Levels in Pyridine and the Isomeric Picolines

Gertrud P. Nordheim and H. Sponer
The Journal of Chemical Physics 20 (2) 285 (1952)
DOI: 10.1063/1.1700393
See this article

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

Per‐Olov Löwdin
The Journal of Chemical Physics 19 (12) 1570 (1951)
DOI: 10.1063/1.1748125
See this article

Theorie der Chemischen Bindung

H. Hartmann
Theorie der Chemischen Bindung 207 (1954)
DOI: 10.1007/978-3-662-22527-1_4
See this article

Hyperconjugation and its role in group IV chemistry

Colin G. Pitt
Journal of Organometallic Chemistry 61 49 (1973)
DOI: 10.1016/S0022-328X(00)86535-3
See this article

Shielding Efficiencies Determined from Atomic Spectroscopy for Use in Semi Empirical SCF-MO Calculations

Leif Åsbrink
Physica Scripta 28 (3) 394 (1983)
DOI: 10.1088/0031-8949/28/3/018
See this article

On the definition of the atomic charge. Relationship between13C NMR chemical shifts, dipole moments, and charges in saturated hydrocarbons

Guglielmo Monaco
International Journal of Quantum Chemistry 68 (3) 201 (1998)
DOI: 10.1002/(SICI)1097-461X(1998)68:3<201::AID-QUA6>3.0.CO;2-Z
See this article

On the charge distribution in ethanes and disilanes and correlations with equilibrium bond lengths; an ab initio study

M.H. Palmer
Journal of Molecular Structure: THEOCHEM 500 (1-3) 225 (2000)
DOI: 10.1016/S0166-1280(00)00391-2
See this article

LCAOSelf‐Consistent Field Calculation of the π‐Electron Energy Levels ofcis‐ andtrans−1,3‐Butadiene

Robert G. Parr and Robert S. Mulliken
The Journal of Chemical Physics 18 (10) 1338 (1950)
DOI: 10.1063/1.1747474
See this article

Electron correlations in one dimension: The Hubbard model

Anna Painelli and Alberto Girlando
Physical Review B 39 (4) 2830 (1989)
DOI: 10.1103/PhysRevB.39.2830
See this article

AtomicK- andL-shell Compton defects for the study of electronic structures

F. Gasser and C. Tavard
Physical Review A 27 (1) 117 (1983)
DOI: 10.1103/PhysRevA.27.117
See this article

Analysis of Valence‐Bond Wave Functions for LiH

J. C. Browne
The Journal of Chemical Physics 36 (7) 1814 (1962)
DOI: 10.1063/1.1701272
See this article

New parametrization scheme for the resonance integrals (H??) within the INDO/1 approximation. Main group elements

Joaquim Delphino Da Motta Neto and Michael C. Zerner
International Journal of Quantum Chemistry 81 (3) 187 (2001)
DOI: 10.1002/1097-461X(2001)81:3<187::AID-QUA1>3.0.CO;2-B
See this article

Theoretical determination of absolute electron-impact ionization cross sections of molecules

H. Deutsch, K. Becker, S. Matt and T.D. Märk
International Journal of Mass Spectrometry 197 (1-3) 37 (2000)
DOI: 10.1016/S1387-3806(99)00257-2
See this article

Semiempirical π-electron models for the calculation of MCD B terms for systems with approximate alternant pairing symmetry. MCD of biphenylene

N. H. Jørgensen, P. B. Pedersen, E. W. Thulstrup and Josef Michl
International Journal of Quantum Chemistry 14 (S12) 419 (2009)
DOI: 10.1002/qua.560140835
See this article

Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. III. Topological Matrix as Generatrix of Bond Orders

Klaus Ruedenberg
The Journal of Chemical Physics 34 (6) 1884 (1961)
DOI: 10.1063/1.1731787
See this article

Calculations of the Lower Excited Energy Levels of the Cyclic Polyenes, Radicals, and Ions

Nicolaas Bouman
The Journal of Chemical Physics 35 (5) 1661 (1961)
DOI: 10.1063/1.1732127
See this article

Mobile Bond Orders in Conjugated Systems

Norman S. Ham and Klaus Ruedenberg
The Journal of Chemical Physics 29 (6) 1215 (1958)
DOI: 10.1063/1.1744701
See this article

Studies of the Interaction between Stable Molecules and Atoms. I. A Molecular Orbital Theory of the Activation Energy between Molecules and Atoms

Virginia Griffing
The Journal of Chemical Physics 23 (6) 1015 (1955)
DOI: 10.1063/1.1742183
See this article

Note on Hyperconjugation

Y. I'Haya
The Journal of Chemical Physics 23 (6) 1165 (1955)
DOI: 10.1063/1.1742206
See this article

Relativistically parameterized extended hückel calculations. IX. An iterative version with applications to some xenon, thorium and uranium compounds

Sven Larsson and Pekka Pyykkö
Chemical Physics 101 (3) 355 (1986)
DOI: 10.1016/0301-0104(86)85071-6
See this article

Modelling of repulsive potentials from atom charge density distributions: interactions of inert gas atoms

Carl Nyeland and J.Peter Toennies
Chemical Physics Letters 127 (2) 172 (1986)
DOI: 10.1016/S0009-2614(86)80250-0
See this article

INDUCTIVE AND MESOMERIC EFFECTS IN SUBSTITUTED FULVENE AND PYRIDINE DERIVATIVES

J. P. Cartier and C. Sandorfy
Canadian Journal of Chemistry 41 (11) 2759 (1963)
DOI: 10.1139/v63-406
See this article

The status of molecular orbital calculations on porphyrins and their complexes

S.J. Chantrell, C.A. McAuliffe, R.W. Munn and A.C. Pratt
Coordination Chemistry Reviews 16 (4) 259 (1975)
DOI: 10.1016/S0010-8545(00)80437-3
See this article

Bond—bond pair potentials describing barrier to rotations around single bonds

Péter R. Surján
Chemical Physics Letters 92 (5) 483 (1982)
DOI: 10.1016/0009-2614(82)87045-0
See this article

Vibronic calculations in aromatic hydrocarbons

Koichi Ohno
Chemical Physics Letters 70 (3) 526 (1980)
DOI: 10.1016/0009-2614(80)80117-5
See this article

Direct calculation of energy differences by a common unitary transformation of two model states, with application to ionization potentials

H. Reitz and W. Kutzelnigg
Chemical Physics Letters 66 (1) 111 (1979)
DOI: 10.1016/0009-2614(79)80379-6
See this article

Electronic states of trapped charge carriers in crystals with narrow continuum

Kazumichi Nakagawa and Noriaki Itoh
Chemical Physics Letters 47 (2) 367 (1977)
DOI: 10.1016/0009-2614(77)80039-0
See this article

Dissociation of cyclobutane, studied with HAM/3

L. Åsbrink, C. Fridh, E. Lindholm and G. Ahlgren
Chemical Physics 33 (2) 195 (1978)
DOI: 10.1016/0301-0104(78)87129-8
See this article

Étude Théorique Des Dérivés Azotés Des Hydrocarbures Conjugués Alternants I. L'évaluation semi-empirique des paramètres

G. Leroy, C. Aussems and F. van Remoortere
Bulletin des Sociétés Chimiques Belges 76 (11-12) 639 (2010)
DOI: 10.1002/bscb.19670761109
See this article

Étude Théorique de Molécules Conjuguées. III. Les fondements théoriques des procédés de Pariser et Parr

G. Leroy
Bulletin des Sociétés Chimiques Belges 75 (1-2) 70 (2010)
DOI: 10.1002/bscb.19660750107
See this article

Calcul semi empirique des energies empiriques. Mise en evidence d'interactions entre groupes non lies

C. Coulombeau and A. Rassat
Tetrahedron 28 (17) 4559 (1972)
DOI: 10.1016/0040-4020(72)80037-1
See this article

The application of the Biot-Savart law to the ring current analysis of proton chemical shifts—II

R.C. Haddon
Tetrahedron 28 (14) 3635 (1972)
DOI: 10.1016/S0040-4020(01)93811-6
See this article

Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane

K.B. Wiberg
Tetrahedron 24 (3) 1083 (1968)
DOI: 10.1016/0040-4020(68)88057-3
See this article

Étude conformationnelle de la molécule MgF2 à l'aide de calculs a priori et semi-empiriques

M. Allavena and S. Besnainou
Journal of Molecular Structure 11 (3) 439 (1972)
DOI: 10.1016/0022-2860(72)85009-9
See this article

Structure of acrylonitrile as determined by electron diffraction and spectroscopy

Tsutomu Fukuyama and Kozo Kuchitsu
Journal of Molecular Structure 5 (1-2) 131 (1970)
DOI: 10.1016/0022-2860(70)87028-4
See this article

brabo: a program for ab initio studies on large molecular systems

Christian Van Alsenoy and Anik Peeters
Journal of Molecular Structure: THEOCHEM 286 19 (1993)
DOI: 10.1016/0166-1280(93)87148-7
See this article

Atomic partitioning of long-range two-center potentials

J. Fernandez Rico, R. Lopez, J.M. Garcia De La Vega and J.I. Fernandez Alonso
Journal of Molecular Structure: THEOCHEM 120 163 (1985)
DOI: 10.1016/0166-1280(85)85104-6
See this article

An iterative semi-empirical method for the study of large-size metal aggregates

Andre Julg, Istvan Laszlo and Alain Pellegatti
Journal of Molecular Structure: THEOCHEM 105 (3-4) 393 (1983)
DOI: 10.1016/0166-1280(83)80217-6
See this article

Electronic Structure of Molecules

Electronic Structure of Molecules 217 (1966)
DOI: 10.1016/B978-0-08-011546-7.50015-9
See this article

A new concept for an approximate MO formalism

Christian Kollmar
Chemical Physics Letters 269 (3-4) 215 (1997)
DOI: 10.1016/S0009-2614(97)00290-X
See this article

The electronic structure of resonance stabilized dicyanocarbene and carbonylcarbene

J.F. Olsen and L. Burnelle
Tetrahedron 25 (22) 5451 (1969)
DOI: 10.1016/S0040-4020(01)83047-7
See this article

Molecular orbital theory of transition metal complexes

David A Brown, W.J Chambers and N.J Fitzpatrick
Inorganica Chimica Acta Reviews 6 7 (1972)
DOI: 10.1016/0073-8085(72)80009-3
See this article

The electronic spectra and optical activity of phenanthroline and dipyridyl metal complexes

S.F Mason
Inorganica Chimica Acta Reviews 2 89 (1968)
DOI: 10.1016/0073-8085(68)80016-6
See this article

Molecular orbital calculations on transition metal compounds

D.R. Davies and G.A. Webb
Coordination Chemistry Reviews 6 (2-3) 95 (1971)
DOI: 10.1016/S0010-8545(00)80037-5
See this article

Molecular Orbital Study of Be4

Robert D. Cloney and John S. Dooling
The Journal of Chemical Physics 29 (2) 425 (1958)
DOI: 10.1063/1.4757206
See this article

A molecular orbital treatment of diborane as a four-centre, four-electron problem

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 235 (1202) 395 (1956)
DOI: 10.1098/rspa.1956.0092
See this article

Colour centres in irradiated diamonds. I

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 241 (1227) 433 (1957)
DOI: 10.1098/rspa.1957.0138
See this article

The theory of the electronic spectra of aromatic hydrocarbon dimers

J.N. Murrell and J. Tanaka
Molecular Physics 7 (4) 363 (1964)
DOI: 10.1080/00268976300101131
See this article

Theorien auf dem Prüfstand - II. Semiempirische Verfahren

Rudolf Janoschek
Nachrichten aus Chemie, Technik und Laboratorium 26 (10) 653 (1978)
DOI: 10.1002/nadc.19780261009
See this article

Non-orthogonal localized orbitals and orthogonal atomic hybrids derived from Mulliken's population analysis

I. Mayer
Chemical Physics Letters 242 (4-5) 499 (1995)
DOI: 10.1016/0009-2614(95)00748-S
See this article

Calculated absolute electron impact ionization cross-section for the molecules CF3X (X=H, Br, I)

U Onthong, H Deutsch, K Becker, et al.
International Journal of Mass Spectrometry 214 (1) 53 (2002)
DOI: 10.1016/S1387-3806(01)00556-5
See this article

Quantum theory of cohesive properties of solids

Per-Olov Löwdin
Advances in Physics 50 (6) 597 (2001)
DOI: 10.1080/00018730110102196
See this article

Current methods in mo theory for inorganic systems and their future development-an interpretative review

P.G. Burton
Coordination Chemistry Reviews 12 (1) 37 (1974)
DOI: 10.1016/S0010-8545(00)80385-9
See this article

Studies of the ionization of molecules by electron impact - II. Excited states of the molecular ions of methane and the methyl halides

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 241 (1225) 194 (1957)
DOI: 10.1098/rspa.1957.0122
See this article

Second-order nonadiabatic polarization potentials for positron-hydrogen and positron-helium elastic scattering

Y. -C. Jean and D. M. Schrader
Physical Review A 18 (5) 2030 (1978)
DOI: 10.1103/PhysRevA.18.2030
See this article

Molecular-Orbital Treatment for Deep Levels in Semiconductors: Substitutional Nitrogen and the Lattice Vacancy in Diamond

R. P. Messmer and G. D. Watkins
Physical Review B 7 (6) 2568 (1973)
DOI: 10.1103/PhysRevB.7.2568
See this article

Carbon Interstitial in the Diamond Lattice

C. Weigel, D. Peak, J. W. Corbett, G. D. Watkins and R. P. Messmer
Physical Review B 8 (6) 2906 (1973)
DOI: 10.1103/PhysRevB.8.2906
See this article

The electronic structure of impurities and other point defects in semiconductors

Sokrates T. Pantelides
Reviews of Modern Physics 50 (4) 797 (1978)
DOI: 10.1103/RevModPhys.50.797
See this article

A molecular orbital approach to chemisorption

Alan J. Bennett, Bruce McCarroll and Richard P. Messmer
Surface Science 24 (1) 191 (1971)
DOI: 10.1016/0039-6028(71)90228-7
See this article

Mulliken type MO calculations with exact kinetic energy

H. A. Germer
The Journal of Chemical Physics 58 (8) 3524 (1973)
DOI: 10.1063/1.1679687
See this article

Experimental Quantum Chemistry

PETER HEDVIG
Experimental Quantum Chemistry 253 (1975)
DOI: 10.1016/B978-0-12-336450-0.50009-4
See this article

Electron emission in fast heavy ion impact ionization of C60 and Ne: giant plasmon excitation

A. H. Kelkar, D. Misra, L. Gulyás and Lokesh C. Tribedi
The European Physical Journal D 74 (7) (2020)
DOI: 10.1140/epjd/e2020-10139-y
See this article

Theory of alkali halide photofragmentation: Potential energy curves and transition dipole moments

Y. Zeiri and G.G. Balint-Kurti
Journal of Molecular Spectroscopy 99 (1) 1 (1983)
DOI: 10.1016/0022-2852(83)90288-6
See this article

PPP-VB Theory of π-Electron Systems: Electron Delocalization, Molecular Symmetry, and Resonance

Josef Paldus and Xiangzhu Li
Israel Journal of Chemistry 31 (4) 351 (1991)
DOI: 10.1002/ijch.199100040
See this article

The electronic properties of tetrahedral intermetallic compounds IV. The determination of valence bands by a method of linear combination of bond orbitals

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 270 (1342) 397 (1962)
DOI: 10.1098/rspa.1962.0232
See this article

Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations

Yasuhito Ohta, Yoshiko Okamoto, Stephan Irle and Keiji Morokuma
The Journal of Physical Chemistry C 113 (1) 159 (2009)
DOI: 10.1021/jp808493f
See this article

Electronic structure of large molecular systems

E Clementi and D.R Davis
Journal of Computational Physics 1 (2) 223 (1966)
DOI: 10.1016/0021-9991(66)90004-0
See this article

Electronic Properties of Organic Conductors

Takehiko Mori
Electronic Properties of Organic Conductors 183 (2016)
DOI: 10.1007/978-4-431-55264-2_5
See this article

Electron Affinities, Methyl Affinities, and Ionization Energies of Condensed Ring Aromatic Hydrocarbons

F. A. Matsen
The Journal of Chemical Physics 24 (3) 602 (1956)
DOI: 10.1063/1.1742553
See this article

SCF LCAO MO Study of Li2

James E. Faulkner
The Journal of Chemical Physics 27 (2) 369 (1957)
DOI: 10.1063/1.1743730
See this article

Inner-electron rearrangement in the Hartree-Fock scheme

F A Gianturco
Journal of Physics B: Atomic and Molecular Physics 1 (6) 1011 (1968)
DOI: 10.1088/0022-3700/1/6/301
See this article

Bond length alternation in cyclic polyenes. VII. Valence bond theory approach

Xiangzhu Li and Josef Paldus
International Journal of Quantum Chemistry 60 (1) 513 (1996)
DOI: 10.1002/(SICI)1097-461X(1996)60:1<513::AID-QUA50>3.0.CO;2-8
See this article

Semiclassical calculations of the cross section for electron-impact ionization of

H Deutsch, K Becker, J Pittner, et al.
Journal of Physics B: Atomic, Molecular and Optical Physics 29 (21) 5175 (1996)
DOI: 10.1088/0953-4075/29/21/027
See this article

The Ionization and Dissociation of Complex Molecules by Electron Impact

J D Craggs and C A McDowell
Reports on Progress in Physics 18 (1) 374 (1955)
DOI: 10.1088/0034-4885/18/1/309
See this article

Charge Transfer and the Mobility of H-Ions in Atomic Hydrogen

A Dalgarno and M R C McDowell
Proceedings of the Physical Society. Section A 69 (8) 615 (1956)
DOI: 10.1088/0370-1298/69/8/306
See this article

Modeling the charge dependence of total energy and its relevance to electrophilicity

L�szl� Von Szentp�ly
International Journal of Quantum Chemistry 76 (2) 222 (2000)
DOI: 10.1002/(SICI)1097-461X(2000)76:2<222::AID-QUA11>3.0.CO;2-6
See this article

Approximate molecular orbital theory for inorganic molecules

R. D. Brown and K. R. Roby
Theoretica Chimica Acta 16 (4) 278 (1970)
DOI: 10.1007/BF00529429
See this article

Molecular orbital study of hyperfine splitting constants in ethyl and cyclohexadienyl radicals

Pierluigi Nordio, Maria V. Pavan and Giovanni Giacometti
Theoretica Chimica Acta 1 (4) 302 (1963)
DOI: 10.1007/BF00528761
See this article

Theoretical study of the photodimerization of pyrimidine bases

J. Bertran
Theoretica Chimica Acta 25 (4) 372 (1972)
DOI: 10.1007/BF00526569
See this article

Calculation of the ?-electronic structures of vinyl boron compounds by the free-electron Method

D. R. Armstrong and P. G. Perkins
Theoretica Chimica Acta 4 (1) 69 (1966)
DOI: 10.1007/BF00526012
See this article

Semi-empirical SCF-LCAO theory with overlap

H. M. Gladney
Theoretica Chimica Acta 1 (3) 245 (1963)
DOI: 10.1007/BF00526877
See this article

SCF andMC-SCF Study of CO2 with bond angle variation

Leon L. Combs and Sten Lunell
International Journal of Quantum Chemistry 23 (2) 465 (1983)
DOI: 10.1002/qua.560230215
See this article

Bond length alternation in cyclic polyenes. VI. Coupled cluster approach with wannier orbital basis

M. Takahashi and J. Paldus
International Journal of Quantum Chemistry 28 (4) 459 (1985)
DOI: 10.1002/qua.560280405
See this article

Bond length alternation in cyclic polyenes. IV. Finite-order purturbation theory approach

J. Paldus and M. Takahashi
International Journal of Quantum Chemistry 25 (2) 423 (1984)
DOI: 10.1002/qua.560250212
See this article

Bond length alternation in cyclic polyenes. V. Local finite-order perturbation theory approach

M. Takahashi and J. Paldus
International Journal of Quantum Chemistry 26 (3) 349 (1984)
DOI: 10.1002/qua.560260305
See this article

Bond length alternation in cyclic polyenes. I. Restricted Hartree-Fock method

J. Paldus and E. Chin
International Journal of Quantum Chemistry 24 (4) 373 (1983)
DOI: 10.1002/qua.560240405
See this article

Nova methodus adhibendi approximationem molecularium orbitalium ad plures iuxtapositas unitates

Mich�le Suard, Gaston Berthier and Giuseppe Re
Theoretica Chimica Acta 7 (3) 236 (1967)
DOI: 10.1007/BF01045581
See this article

Interactions between nucleic acid bases

J. Bertran
Journal of Theoretical Biology 34 (2) 353 (1972)
DOI: 10.1016/0022-5193(72)90167-1
See this article

Dipolar ion of phenylalanine: Conformational analysis and electronic structure

Sungzong Kang, John F. Olsen and Jon R. Hamann
Journal of Theoretical Biology 28 (2) 195 (1970)
DOI: 10.1016/0022-5193(70)90052-4
See this article

Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations

Yuta Tsuji, Ramis Movassagh, Supriyo Datta and Roald Hoffmann
ACS Nano 9 (11) 11109 (2015)
DOI: 10.1021/acsnano.5b04615
See this article

L'Étude Théorique des Systèmes Périodiques. II. La MéthodeLCAOSCFCO

Jean-Marie André, Louis Gouverneur and Et Georges Leroy
International Journal of Quantum Chemistry 1 (4) 451 (1967)
DOI: 10.1002/qua.560010416
See this article

Concept of bond in theMOmethodHAM

L. Åsbrink, C. Fridh and E. Lindholm
International Journal of Quantum Chemistry 19 (6) 1203 (1981)
DOI: 10.1002/qua.560190633
See this article

Electron Population Analysis of LiH and HF

A. M. Karo
The Journal of Chemical Physics 31 (1) 182 (1959)
DOI: 10.1063/1.1730292
See this article

Some Semiempirical Quantum‐Mechanical Calculations for Ammonia and for Diimide

G. W. Wheland and P. S. K. Chen
The Journal of Chemical Physics 24 (1) 67 (1956)
DOI: 10.1063/1.1700856
See this article

Studies of the Interaction between Atoms and Stable Molecules. VI. The Interaction of a Be Atom with an H2 Molecule

Virginia Griffing, J. P. Hoare and Joseph T. Vanderslice
The Journal of Chemical Physics 24 (1) 71 (1956)
DOI: 10.1063/1.1700857
See this article

Delayed Fluorescence Due to Triplet—Triplet Annihilation: A Theoretical Study

V. G. Krishna
The Journal of Chemical Physics 46 (5) 1735 (1967)
DOI: 10.1063/1.1840928
See this article

Some Comments on the Photolysis of Saturated Hydrocarbons

David Peters
The Journal of Chemical Physics 41 (4) 1046 (1964)
DOI: 10.1063/1.1726004
See this article

Effect of Spin—Orbit Interactions on the Zero‐Field Splitting of the NH Radical

James W. McIver and Hendrik F. Hameka
The Journal of Chemical Physics 45 (3) 767 (1966)
DOI: 10.1063/1.1727678
See this article

LCAO Molecular Orbital Computation of Resonance Energies of Benzene and Butadiene, with General Analysis of Theoretical Versus Thermochemical Resonance Energies

Robert S. Mulliken and Robert G. Parr
The Journal of Chemical Physics 19 (10) 1271 (1951)
DOI: 10.1063/1.1748011
See this article

The Interlayer Binding in Graphite

Robert O. Brennan
The Journal of Chemical Physics 20 (1) 40 (1952)
DOI: 10.1063/1.1700193
See this article

Spin—Orbit Interactions and Their Effect on the Zero‐Field Splitting of the Methylene Radical

Sidney J. Fogel and Hendrik F. Hameka
The Journal of Chemical Physics 42 (1) 132 (1965)
DOI: 10.1063/1.1695658
See this article

Molecular Orbitals for Excited States

Sten Lunell and Peter Lindner
Physica Scripta 10 (6) 337 (1974)
DOI: 10.1088/0031-8949/10/6/010
See this article

Energy partitioning in association processes

Alexandre R. F. Carvalho and André Melo
International Journal of Quantum Chemistry 104 (2) 240 (2005)
DOI: 10.1002/qua.20419
See this article

Theory of the Relation between Bond Length and Bond Order by an Extended INDO Method

Kei Odai, Hideki Ono and Hideo Suzuki
Journal of the Physical Society of Japan 65 (6) 1641 (1996)
DOI: 10.1143/JPSJ.65.1641
See this article

Electronic spectra of mono-, Di- and tri-azines of the naphtalene series I. Benzotriazine and its derivatives

M. Simonettaa, G. Favini, S. Carrà and V. Plerpaoli
Il Nuovo Cimento 4 (6) 1364 (1956)
DOI: 10.1007/BF02746367
See this article

Instrumental Inorganic Chemistry

Robert W. Kiser
Topics in Current Chemistry, Instrumental Inorganic Chemistry 85 89 (1979)
DOI: 10.1007/BFb0049981
See this article

Fortschritte der Chemischen Forschung Volume 3

Friedrich Becker
Fortschritte der Chemischen Forschung, Fortschritte der Chemischen Forschung Volume 3 3/2 187 (1955)
DOI: 10.1007/BFb0051775
See this article

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

R. S. Mulliken
The Journal of Chemical Physics 23 (10) 1833 (1955)
DOI: 10.1063/1.1740588
See this article

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

R. S. Mulliken
The Journal of Chemical Physics 23 (10) 1841 (1955)
DOI: 10.1063/1.1740589
See this article

Studies of the Interaction between Stable Molecules and Atoms. III. A Molecular Orbital Treatment of the Quadratic Form of H4

Virginia Griffing and Andrej Maček
The Journal of Chemical Physics 23 (6) 1029 (1955)
DOI: 10.1063/1.1742185
See this article

Structure Éxectronique du Nitrosométhane Dimère Trans

M. van Meerssche and G. Leroy
Bulletin des Sociétés Chimiques Belges 69 (9-10) 492 (2010)
DOI: 10.1002/bscb.19600690906
See this article

Ionization and Dissociation of Molecules by Monoenergetic Electrons V. Acetylene and Ethylene

Jacques E. Collin
Bulletin des Sociétés Chimiques Belges 71 (1-2) 15 (2010)
DOI: 10.1002/bscb.19620710103
See this article

Étude Théorique des Systèmes Hétéroatomiques Conjugués. I. L'évaluation Semi-Empirique des Paramètres

C. Aussems, S. Jaspers, G. Leroy and F. Van Remoortere
Bulletin des Sociétés Chimiques Belges 78 (7-8) 407 (2010)
DOI: 10.1002/bscb.19690780709
See this article

Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression

Yuta Tsuji, Kazuki Okazawa, Bo Chen and Kazunari Yoshizawa
The Journal of Physical Chemistry C 124 (42) 22941 (2020)
DOI: 10.1021/acs.jpcc.0c06198
See this article

Analysis of the A3(X3)3nuclear spin system and π-electron coupled hyperfine splitting constants in aromatic hydrocarbons

J.V. Acrivos
Molecular Physics 5 (1) 1 (1962)
DOI: 10.1080/00268976200100011
See this article

A determination of the electronegativity parameter in molecular orbital calculations on heteronuclear molecules containing nitrogen

Alf Lofthus
Molecular Physics 2 (4) 367 (1959)
DOI: 10.1080/00268975900100351
See this article

Quantum mechanical description of electrode reactions

Marzio A. Leban and Arthur T. Hubbard
Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 74 (3) 253 (1976)
DOI: 10.1016/S0022-0728(76)80111-8
See this article

Bond Localization and the Hyperconjugative Effect in the Aromatic Carbonium Ions. I. Absorption Spectra of Benzenium-,Toluenium-, and Mesitylenium- Ions

Toshifumi Morita
Bulletin of the Chemical Society of Japan 31 (3) 322 (1958)
DOI: 10.1246/bcsj.31.322
See this article

Electronic Spectra and Electronic Structures of BenzonitrileN-Oxide and Its Derivatives

Masumi Yamakawa, Tanekazu Kubota, Hideko Akazawa and Itaru Tanaka
Bulletin of the Chemical Society of Japan 41 (5) 1046 (1968)
DOI: 10.1246/bcsj.41.1046
See this article

Interacting Electrons in Reduced Dimensions

Anna Painelli and Alberto Girlando
NATO ASI Series, Interacting Electrons in Reduced Dimensions 213 165 (1989)
DOI: 10.1007/978-1-4613-0565-1_19
See this article

Metal-Ligand Interactions

Michael C. Zerner
Metal-Ligand Interactions 493 (1996)
DOI: 10.1007/978-94-009-0155-1_18
See this article

The bond orders of alternant hydrocarbon molecules

Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences 229 (1177) 251 (1955)
DOI: 10.1098/rspa.1955.0085
See this article

Theory and Applications of Computational Chemistry

Stephan Irle, Guishan Zheng, Marcus Elstner and Keiji Morokuma
Theory and Applications of Computational Chemistry 875 (2005)
DOI: 10.1016/B978-044451719-7/50074-3
See this article

Analogies among chemical properties of metal surfaces, organometallic molecules, and enzymes

Keith H. Johnson
Critical Reviews in Solid State and Materials Sciences 7 (2) 101 (1978)
DOI: 10.1080/10408437808243434
See this article

Alternations in the secondary emission of molecular ions from noble metals

P. Joyes
Journal of Physics and Chemistry of Solids 32 (6) 1269 (1971)
DOI: 10.1016/S0022-3697(71)80184-1
See this article

Electron emission from fluorene (C13H10) upon 3.5 MeV/u Si8+ ion impact: double differential distributions

Chandan Bagdia, Anuvab Mandal, Madhusree Roy Chowdhury, Shamik Bhattacharjee, M Nrisimha Murty, Deepankar Misra, Christophe Champion, László Gulyás, Philippe F Weck and Lokesh C Tribedi
Journal of Physics B: Atomic, Molecular and Optical Physics 54 (15) 155202 (2021)
DOI: 10.1088/1361-6455/ac1a1e
See this article

Molecular Orbital Studies in Chemical Pharmacology

James R. Hoyland
Molecular Orbital Studies in Chemical Pharmacology 31 (1970)
DOI: 10.1007/978-3-642-87536-6_2
See this article

Calculations of total electron-impact ionization cross sections for Fluoroketone C 5 F 10 O and Fluoronitrile C 4 F 7 N using modified Deutsch–Märk formula

Jiayu Xiong, Xingwen Li, Jian Wu, Xiaoxue Guo and Hu Zhao
Journal of Physics D: Applied Physics 50 (44) 445206 (2017)
DOI: 10.1088/1361-6463/aa881d
See this article

Semiempirical Methods of Electronic Structure Calculation

Josef Michl
Semiempirical Methods of Electronic Structure Calculation 99 (1977)
DOI: 10.1007/978-1-4684-2559-8_3
See this article

Photoswitching of the magnetic properties of one-dimensional π-electron systems

F. Dietz, A. Staykov, S. Karabunarliev and N. Tyutyulkov
Journal of Photochemistry and Photobiology A: Chemistry 155 (1-3) 21 (2003)
DOI: 10.1016/S1010-6030(02)00365-9
See this article

Bond Characters and Nuclear Quadrupole Coupling Constants of Halogen Molecules

H. Hamano
The Journal of Chemical Physics 30 (2) 598 (1959)
DOI: 10.1063/1.1730007
See this article

Electron-Rich Three-Center Bonding: Role of s,p Interactions across the p-Block

Markéta L. Munzarová and Roald Hoffmann
Journal of the American Chemical Society 124 (17) 4787 (2002)
DOI: 10.1021/ja010897f
See this article

Nonadiabatic Trajectory Studies of NaI(H2O)n Photodissociation Dynamics

Denise M. Koch, Qadir K. Timerghazin, Gilles H. Peslherbe, Branka M. Ladanyi and James T. Hynes
The Journal of Physical Chemistry A 110 (4) 1438 (2006)
DOI: 10.1021/jp054692v
See this article

Electronic Energy Transfer in Multichromophoric Arrays. The Effects of Disorder on Superexchange Coupling and Energy Transfer Rate

Edwin K. L. Yeow and Kenneth P. Ghiggino
The Journal of Physical Chemistry A 104 (24) 5825 (2000)
DOI: 10.1021/jp994218n
See this article

Interaction of Acetone with Single Wall Carbon Nanotubes at Cryogenic Temperatures: A Combined Temperature Programmed Desorption and Theoretical Study

Dmitry Kazachkin, Yoshifumi Nishimura, Stephan Irle, Keiji Morokuma, Radisav D. Vidic and Eric Borguet
Langmuir 24 (15) 7848 (2008)
DOI: 10.1021/la800030y
See this article

Feng Tang, Jiayu Xiong, Boya Zhang, Qishen Lv and Xingwen Li
94 (2019)
DOI: 10.1109/ICEPE-ST.2019.8928811
See this article

Covalent Polymers of Water

Chester T. O'Konski
Science 168 (3935) 1089 (1970)
DOI: 10.1126/science.168.3935.1089
See this article

A viewpoint on population analyses

Ernest R. Davidson and Aurora E. Clark
International Journal of Quantum Chemistry 122 (8) (2022)
DOI: 10.1002/qua.26860
See this article

Sven Stafström and Magnus Hultell
207 (2011)
DOI: 10.1002/9783527633074.ch8
See this article

A study of excited state molecular vibrations of aromatic hydrocarbons

Koichi Ohno
Chemical Physics Letters 64 (3) 560 (1979)
DOI: 10.1016/0009-2614(79)80244-4
See this article

Hubbard models and their applicability in solid state and molecular physics

Anna Painelli and Alberto Girlando
Solid State Communications 66 (3) 273 (1988)
DOI: 10.1016/0038-1098(88)90561-3
See this article

Articles citing this article

Cited article:

Quelques aspects de la théorie des orbitales moléculaires (suite et fin)

This article has been cited by the following article(s):