UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 243

Sortiert nach

Noncollinear density functional theory having proper invariance and local torque properties

Physical review. B, Condensed matter and materials physics, 2013-01, Vol.87 (3), Article 035117

2013

Volltextzugriff (PDF)

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Journal of the American Chemical Society, 2006-01, Vol.128 (2), p.607-619

2006

Volltextzugriff (PDF)

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5547-5555

2010

Volltextzugriff (PDF)

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

Journal of computational chemistry, 2016-04, Vol.37 (9), p.861-870

2016

Volltextzugriff (PDF)

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1242-1251

2020

Volltextzugriff (PDF)

How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media

The journal of physical chemistry. B, 2008-01, Vol.112 (2), p.414-423

2008

Volltextzugriff (PDF)

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Journal of computational chemistry, 2018-05, Vol.39 (12), p.735-742

2018

Volltextzugriff (PDF)

Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-05, Vol.313, p.124097, Article 124097

2024

Volltextzugriff (PDF)

Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Journal of molecular biology, 2008-10, Vol.383 (1), p.106-121

2008

Volltextzugriff (PDF)

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.2947-2954

2022

Volltextzugriff (PDF)

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981

2021

Volltextzugriff (PDF)

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Journal of the American Chemical Society, 2024-03, Vol.146 (10), p.6721-6732

2024

Volltextzugriff (PDF)

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Science (American Association for the Advancement of Science), 1996-01, Vol.271 (5245), p.51-53

1996

Volltextzugriff (PDF)

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Journal of computational chemistry, 2003-04, Vol.24 (6), p.760-769

2003

Volltextzugriff (PDF)

Quantifying Electron Delocalization in Electrides

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.79-91

2016

Volltextzugriff (PDF)

Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3445-3445

2020

Volltextzugriff (PDF)

Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study

The journal of physical chemistry. B, 2006-07, Vol.110 (27), p.13608-13613

2006

Volltextzugriff (PDF)

Solvent effects. 1. The mediation of electrostatic effects by solvents

Journal of the American Chemical Society, 1991-06, Vol.113 (13), p.4776-4782

1991

Volltextzugriff (PDF)

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Journal of physical chemistry. C, 2011-03, Vol.115 (10), p.4297-4306

2011

Volltextzugriff (PDF)

Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

Journal of the American Chemical Society, 1992-02, Vol.114 (5), p.1645-1652

1992

Volltextzugriff (PDF)

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

JACS Au, 2023-02, Vol.3 (2), p.358-367

2023

Volltextzugriff (PDF)

Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid

Journal of the American Chemical Society, 1992-01, Vol.114 (2), p.523-529

1992

Volltextzugriff (PDF)

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

Journal of physical chemistry (1952), 1996-10, Vol.100 (40), p.16098-16104

1996

Volltextzugriff (PDF)

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Journal of computational chemistry, 1996-01, Vol.17 (1), p.49-56

1996

Volltextzugriff (PDF)

Theoretical study of blocked glycine and alanine peptide analogs

Journal of the American Chemical Society, 1991-07, Vol.113 (16), p.5989-5997

1991

Volltextzugriff (PDF)

1 – 25 von 243

Suche als RSS-Feed

Aktive Filter

ThemaPhysics, Atomic, Molecular & Chemical

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(213)
Mit Volltextzugriff
(222)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Noncollinear density functional theory having proper invariance and local torque properties

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Quantifying Electron Delocalization in Electrides

Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study

Solvent effects. 1. The mediation of electrostatic effects by solvents

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Theoretical study of blocked glycine and alanine peptide analogs

Aktive Filter

Suchergebnisse filtern