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Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications

2011

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A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

The Journal of chemical physics, 1989-05, Vol.90 (9), p.4916-4926

1989

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Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-04, Vol.109 (14), p.3241-3243

2005

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The Degree of Rotation Independence of Conjugation of S−N Bonds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (39), p.8819-8825

2005

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Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C 2 h )

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-03, Vol.106 (11), p.2748-2752

2002

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Stability and the structures of Nitrogen clusters N 10

Chemical physics letters, 2004-06, Vol.391 (4), p.338-343

2004

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Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-10, Vol.106 (43), p.10391-10395

2002

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Stable Structures of Nitrogen-Rich Sulfides: S(N3) m (m = 1−4)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-03, Vol.107 (12), p.2080-2084

2003

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The Surface Free Energies of Solid Chemical Elements: Calculation from Internal Free Enthalpies of Atomization

Japanese Journal of Applied Physics, 1982-01, Vol.21 (11R), p.1569

1982

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New, simple rules of interface segregation

Surface science, 1985-10, Vol.162 (1), p.514-518

1985

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The surface free energies of the solid chemical elements: Outline of a new calculational method

Surface science, 1990-08, Vol.234 (1), p.210-219

1990

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A new approach to interface segregation: Surface dangling and interatomic bond effects in binary alloys

Surface science, 1990-08, Vol.234 (1), p.197-209

1990

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Calculation of surface free energies and characteristics of surface segregation of solids

Surface science, 1982-01, Vol.117 (1), p.220-231

1982

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Relations among functional groups within a stoichiometry: A nuclear configuration space approach

International journal of quantum chemistry, 1992-08, Vol.43 (5), p.647-658

1992

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The surface composition of binary substitutional alloys and its change caused by environmental oxygen

Surface science, 1991-07, Vol.251-252, p.819-824

1991

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A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists

Journal of computational chemistry, 1991-07, Vol.12 (6), p.705-716

1991

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The fundamental syntopy of quasi-symmetric systems : geometric criteria and the underlying syntopy of a nuclear configurations space

International journal of quantum chemistry, 1993, Vol.45 (2), p.177-187

1993

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Numerical values of the surface free energies of solid chemical elements

Applied Physics A Solids and Surfaces, 1984-10, Vol.35 (2), p.87-89

1984

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The influence of environmental parameters on solid surface composition

Vacuum, 1990, Vol.41 (1), p.453-456

1990

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On the Approximations of the Factors of Surface Segregation in Binary Alloys

Physica scripta, 1983-07, Vol.28 (1), p.97-99

1983

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Dependence of MO shapes on a continuous measure of delocalization

International journal of quantum chemistry, 1988-01, Vol.34 (S22), p.1-13

1988

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Surface free enthalpy in multilayer surface descriptions

Surface science, 1983-04, Vol.127 (1), p.L98-L101

1983

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Monotonic and alternating surface segregation profiles in binary alloys

Physica status solidi. A, Applied research, 1983-07, Vol.78 (1), p.323-331

1983

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The influence of environmental parameters on solid surface composition

Vacuum, 1990, Vol.41 (1-3), p.453-456

1990

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Non-equilibrium and equilibrium surface composition profiles in binary solid alloys. Characterization by the generalized surface free enthalpy

Journal of materials science letters, 1984-06, Vol.3 (6), p.518-520

1984

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Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications

A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters

The Degree of Rotation Independence of Conjugation of S−N Bonds

Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C 2 h )

Stability and the structures of Nitrogen clusters N 10

Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F

Stable Structures of Nitrogen-Rich Sulfides: S(N3) m (m = 1−4)

The Surface Free Energies of Solid Chemical Elements: Calculation from Internal Free Enthalpies of Atomization

New, simple rules of interface segregation

The surface free energies of the solid chemical elements: Outline of a new calculational method

A new approach to interface segregation: Surface dangling and interatomic bond effects in binary alloys

Calculation of surface free energies and characteristics of surface segregation of solids

Relations among functional groups within a stoichiometry: A nuclear configuration space approach

The surface composition of binary substitutional alloys and its change caused by environmental oxygen

A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists

The fundamental syntopy of quasi-symmetric systems : geometric criteria and the underlying syntopy of a nuclear configurations space

Numerical values of the surface free energies of solid chemical elements

The influence of environmental parameters on solid surface composition

On the Approximations of the Factors of Surface Segregation in Binary Alloys

Dependence of MO shapes on a continuous measure of delocalization

Surface free enthalpy in multilayer surface descriptions

Monotonic and alternating surface segregation profiles in binary alloys

The influence of environmental parameters on solid surface composition

Non-equilibrium and equilibrium surface composition profiles in binary solid alloys. Characterization by the generalized surface free enthalpy

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