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Showing results for ISSN matching 1432-2234

Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates

JOURNAL ARTICLE published January 2012 in Theoretical Chemistry Accounts

Authors: Sophya Garashchuk

https://doi.org/10.1007/s00214-011-1083-9 Actions

Potential energy surfaces for OsH2

JOURNAL ARTICLE published 1992 in Theoretica Chimica Acta

Authors: Dingguo Dai | K. Balasubramanian

https://doi.org/10.1007/bf01113247 Actions

Acetylene-insertion reactions into Pt(II)-H and Pt(II)-SiH 3 bonds. An ab initio MO study and analysis based on the vibronic coupling model

JOURNAL ARTICLE published 16 June 1999 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Manabu Sugimoto | Ichiro Yamasaki | Nobuteru Mizoe | Masaharu Anzai | Shigeyoshi Sakaki

https://doi.org/10.1007/s002140050509 Actions

Method of increments for excitations in correlated electron systems

JOURNAL ARTICLE published October 2005 in Theoretical Chemistry Accounts

Authors: Peter Fulde

https://doi.org/10.1007/s00214-005-0682-8 Actions

Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach

JOURNAL ARTICLE published September 2006 in Theoretical Chemistry Accounts

Authors: Dola Pahari | Pradipta Ghosh | Debashis Mukherjee | Sudip Chattopadhyay

https://doi.org/10.1007/s00214-006-0108-2 Actions

Ab initio interaction and spectral properties of CO+–He

JOURNAL ARTICLE published April 2006 in Theoretical Chemistry Accounts

Authors: Mary C. Salazar | Indira Lugo | Antonio J. Hernández | Carlos Manzanares I

https://doi.org/10.1007/s00214-005-0009-9 Actions

MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

JOURNAL ARTICLE published October 1994 in Theoretica Chimica Acta

Authors: Josef Ischtwan | Peter Schwerdtfeger | Sigrid D. Peyerimhoff | Michael A. Collins | Trygve Helgaker | Poul J�rgensen | Hans J�rgen Aa. Jensen

https://doi.org/10.1007/bf01132799 Actions

DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

JOURNAL ARTICLE published April 2017 in Theoretical Chemistry Accounts

Authors: Sandrine Thicoipe | Philippe Carbonniere | Claude Pouchan

https://doi.org/10.1007/s00214-017-2076-0 Actions

Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide

JOURNAL ARTICLE published September 1982 in Theoretica Chimica Acta

Authors: S. Nakamura | A. Dedieu

https://doi.org/10.1007/bf02394735 Actions

Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods

JOURNAL ARTICLE published July 2008 in Theoretical Chemistry Accounts

Authors: Sandra Schinzel | Robert Müller | Martin Kaupp

https://doi.org/10.1007/s00214-008-0420-0 Actions

Theoretical and computational studies of vectorial processes in biomolecular systems

JOURNAL ARTICLE published 31 July 2006 in Theoretical Chemistry Accounts

Authors: Q. Cui

https://doi.org/10.1007/s00214-005-0022-z Actions

Validity of B-splines as a universal basis set for atomic Hartree?Fock?Roothaan calculations

JOURNAL ARTICLE published 1 July 2003 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Shiro L. Saito

https://doi.org/10.1007/s00214-003-0437-3 Actions

A path integral approach to quantum fluid dynamics: application to double well potential

JOURNAL ARTICLE published June 2023 in Theoretical Chemistry Accounts

Authors: Sagnik Ghosh | Swapan K. Ghosh

https://doi.org/10.1007/s00214-023-02995-w Actions

Development of hydrophilicity on the proton exchange using sulfonic acid on PEEK in the presence of water: a density functional theory study

JOURNAL ARTICLE published November 2017 in Theoretical Chemistry Accounts

Research funded by Ministry of the Environment (KR) (2016000200003)

Authors: Taeyoon Kim | Yongju Kwon | Junbae Lee | Dongwoo Lee | Hyun Suk Shin | Min Cho | Soonchul Kwon

https://doi.org/10.1007/s00214-017-2153-4 Actions

Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory

JOURNAL ARTICLE published June 2021 in Theoretical Chemistry Accounts

Research funded by Gansu Science and Technology Department (21JR1RM338)

Authors: Yan-Xia Han | Chao Kong | Li-jie Hou | Pen-Ji Yan

https://doi.org/10.1007/s00214-021-02785-2 Actions

A Festschrift in honor of Sándor Suhai’s 65th birthday

JOURNAL ARTICLE published March 2010 in Theoretical Chemistry Accounts

Authors: Karl James Jalkanen | Michaela Knapp-Mohammady | Agnes Hotz-Wagenblatt | Karl-Heinz Glatting | Anke Retzmann | Martina Kieninger | Frank Herrmann | Yuriko Aoki

https://doi.org/10.1007/s00214-009-0687-9 Actions

Overlap partitioning as a tool for predicting molecular rearrangements

JOURNAL ARTICLE published 1971 in Theoretica Chimica Acta

Authors: R. L. Flurry | Donna Breen | Donna L. Howland

https://doi.org/10.1007/bf00527192 Actions

Symmetry-adapted integral derivatives

JOURNAL ARTICLE published 1989 in Theoretica Chimica Acta

Authors: Peter R. Taylor

https://doi.org/10.1007/bf00532131 Actions

Quantum theory of chemical bond formation processes in condensed systems: studies towards exploration of electrochemical dark and photoprocesses on semiconductors

JOURNAL ARTICLE published 1989 in Theoretica Chimica Acta

Authors: C. Engler | E. Rabe | H. Schultz | W. Lorenz

https://doi.org/10.1007/bf01151233 Actions

Plane-wave calculations applied to conjugated polymers

JOURNAL ARTICLE published 6 June 2000 in Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Authors: Geert Brocks

https://doi.org/10.1007/s002140000114 Actions
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